Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:20:30 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 429 121 32 41843 6238 854 Max 430 122 33 41850 6271 858 Sum 15477 4373 1153 1506469 225161 30815 bravais-lattice index = 14 lattice parameter (alat) = 17.4465 a.u. unit-cell volume = 5522.7503 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 212.00 number of Kohn-Sham states= 254 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 639.0000 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)= 17.446517 celldm(2)= 1.000000 celldm(3)= 1.039990 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.039990 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.961548 ) PseudoPot. # 1 for Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Cd 12.00 112.41100 Cd( 1.00) Tl 13.00 204.38330 Tl( 1.00) I 7.00 126.90450 I( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5199950 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5199950 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5199950 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5199950 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5199950 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5199950 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5199950 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5199950 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3205159), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3205159), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3205159), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 1506469 G-vectors FFT dimensions: ( 144, 144, 150) Smooth grid: 225161 G-vectors FFT dimensions: ( 75, 75, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.07 Mb ( 1566, 254) NL pseudopotentials 8.94 Mb ( 783, 748) Each V/rho on FFT grid 1.58 Mb ( 103680) Each G-vector array 0.32 Mb ( 41850) G-vector shells 0.14 Mb ( 18941) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.28 Mb ( 1566, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 5.80 Mb ( 748, 2, 254) Arrays for rho mixing 12.66 Mb ( 103680, 8) Initial potential from superposition of free atoms starting charge 211.97546, renormalised to 212.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 20.6 secs per-process dynamical memory: 6.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 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 = 1.84E-04, avg # of iterations = 7.3 total cpu time spent up to now is 92.4 secs total energy = -1533.98203057 Ry Harris-Foulkes estimate = -1534.24656287 Ry estimated scf accuracy < 0.37764377 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.3 total cpu time spent up to now is 136.3 secs total energy = -1533.99398077 Ry Harris-Foulkes estimate = -1534.16694349 Ry estimated scf accuracy < 0.42189384 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 5.0 total cpu time spent up to now is 187.0 secs total energy = -1518.71439634 Ry Harris-Foulkes estimate = -1537.70200080 Ry estimated scf accuracy < 6784.87907000 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-04, avg # of iterations = 4.2 total cpu time spent up to now is 231.1 secs total energy = -1534.08948753 Ry Harris-Foulkes estimate = -1533.91863833 Ry estimated scf accuracy < 0.06603830 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-05, avg # of iterations = 2.0 total cpu time spent up to now is 262.0 secs total energy = -1534.11436100 Ry Harris-Foulkes estimate = -1534.09470137 Ry estimated scf accuracy < 0.04199421 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 290.3 secs total energy = -1534.11660358 Ry Harris-Foulkes estimate = -1534.11493672 Ry estimated scf accuracy < 0.03515226 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 1.0 total cpu time spent up to now is 318.6 secs total energy = -1534.11675381 Ry Harris-Foulkes estimate = -1534.11669620 Ry estimated scf accuracy < 0.02892178 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 347.5 secs total energy = -1534.11672943 Ry Harris-Foulkes estimate = -1534.11678466 Ry estimated scf accuracy < 0.02240047 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 375.6 secs total energy = -1534.11669504 Ry Harris-Foulkes estimate = -1534.11674036 Ry estimated scf accuracy < 0.01683682 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.94E-06, avg # of iterations = 1.0 total cpu time spent up to now is 403.8 secs total energy = -1534.11667304 Ry Harris-Foulkes estimate = -1534.11670076 Ry estimated scf accuracy < 0.01276090 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 1.0 total cpu time spent up to now is 431.9 secs total energy = -1534.11664736 Ry Harris-Foulkes estimate = -1534.11667579 Ry estimated scf accuracy < 0.01014138 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-06, avg # of iterations = 1.0 total cpu time spent up to now is 460.2 secs total energy = -1534.11649989 Ry Harris-Foulkes estimate = -1534.11664982 Ry estimated scf accuracy < 0.00756421 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-06, avg # of iterations = 3.3 total cpu time spent up to now is 490.2 secs total energy = -1534.11657288 Ry Harris-Foulkes estimate = -1534.11657343 Ry estimated scf accuracy < 0.00000591 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 4.0 total cpu time spent up to now is 525.5 secs total energy = -1534.11657585 Ry Harris-Foulkes estimate = -1534.11657598 Ry estimated scf accuracy < 0.00000639 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-09, avg # of iterations = 1.0 total cpu time spent up to now is 553.8 secs total energy = -1534.11657593 Ry Harris-Foulkes estimate = -1534.11657594 Ry estimated scf accuracy < 0.00000048 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 583.3 secs total energy = -1534.11657594 Ry Harris-Foulkes estimate = -1534.11657594 Ry estimated scf accuracy < 0.00000003 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-11, avg # of iterations = 2.2 total cpu time spent up to now is 613.3 secs total energy = -1534.11657594 Ry Harris-Foulkes estimate = -1534.11657594 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.87E-12, avg # of iterations = 2.0 total cpu time spent up to now is 644.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28115 PWs) bands (ev): -7.2932 -7.2932 -7.1122 -7.1122 -6.9372 -6.9372 -6.8576 -6.8576 -6.8338 -6.8338 -6.7996 -6.7996 -6.7790 -6.7790 -6.7627 -6.7627 -6.7248 -6.7248 -6.6993 -6.6993 -6.6678 -6.6678 -6.6432 -6.6432 -6.6002 -6.6002 -6.5963 -6.5963 -6.5925 -6.5925 -6.5902 -6.5902 -6.5881 -6.5881 -6.5878 -6.5878 -6.5812 -6.5812 -6.5769 -6.5769 -6.5646 -6.5646 -6.5443 -6.5443 -6.5256 -6.5256 -6.4296 -6.4296 -6.4289 -6.4289 -6.3990 -6.3990 -6.3285 -6.3285 -6.3153 -6.3153 -4.4451 -4.4451 -4.4408 -4.4408 -4.4392 -4.4392 -4.4362 -4.4362 -4.4354 -4.4354 -4.4261 -4.4261 -4.4243 -4.4243 -4.4154 -4.4154 -4.4088 -4.4088 -4.4056 -4.4056 -4.4032 -4.4032 -4.3976 -4.3976 -4.3953 -4.3953 -4.3921 -4.3921 -4.3901 -4.3901 -4.3889 -4.3889 -4.3875 -4.3875 -4.3800 -4.3800 -4.3707 -4.3707 -4.3632 -4.3632 -4.3608 -4.3608 -4.3597 -4.3597 -4.3304 -4.3304 -4.3302 -4.3302 -3.3697 -3.3697 -3.3576 -3.3576 -3.3089 -3.3089 -3.3063 -3.3063 -2.7370 -2.7370 -2.7219 -2.7219 -2.6639 -2.6639 -2.6575 -2.6575 -2.6146 -2.6146 -2.6124 -2.6124 -0.4567 -0.4567 -0.3948 -0.3948 -0.0566 -0.0566 -0.0511 -0.0511 0.1482 0.1482 0.2008 0.2008 0.3119 0.3119 0.5389 0.5389 0.6679 0.6679 0.9661 0.9661 1.9694 1.9694 2.0530 2.0530 2.0929 2.0929 2.2278 2.2278 2.4892 2.4892 2.4937 2.4937 2.5125 2.5125 2.6340 2.6340 2.6983 2.6983 2.7034 2.7034 2.8280 2.8280 3.1746 3.1746 3.2021 3.2021 3.2550 3.2550 3.3838 3.3838 3.4360 3.4360 3.5171 3.5171 3.6198 3.6198 3.7000 3.7000 3.7891 3.7891 3.8723 3.8723 3.9066 3.9066 4.0184 4.0184 4.0499 4.0499 4.0762 4.0762 4.2156 4.2156 4.2859 4.2859 4.3768 4.3768 4.3988 4.3988 4.4739 4.4739 4.4745 4.4745 4.4853 4.4853 4.5592 4.5592 4.9212 4.9212 6.5851 6.5851 6.8390 6.8390 6.8412 6.8412 7.0500 7.0500 7.3979 7.3979 7.8108 7.8108 7.8810 7.8810 7.8826 7.8826 8.0198 8.0198 8.4392 8.4392 8.4927 8.4927 8.6723 8.6723 9.0578 9.0578 9.0786 9.0787 9.1278 9.1278 9.1310 9.1310 9.1961 9.1961 9.2823 9.2823 9.5143 9.5145 9.6370 9.6370 9.6774 9.7667 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3205 ( 28239 PWs) bands (ev): -7.2208 -7.2208 -7.0813 -7.0813 -7.0139 -7.0139 -6.9302 -6.9302 -6.8128 -6.8128 -6.7806 -6.7806 -6.7715 -6.7715 -6.7473 -6.7473 -6.7446 -6.7446 -6.7299 -6.7299 -6.7100 -6.7100 -6.6880 -6.6880 -6.5991 -6.5991 -6.5954 -6.5954 -6.5899 -6.5899 -6.5893 -6.5893 -6.5890 -6.5890 -6.5873 -6.5873 -6.5825 -6.5825 -6.5804 -6.5804 -6.5078 -6.5078 -6.4900 -6.4900 -6.4614 -6.4614 -6.4480 -6.4480 -6.4061 -6.4061 -6.3980 -6.3980 -6.3746 -6.3746 -6.3491 -6.3491 -4.4427 -4.4427 -4.4406 -4.4406 -4.4401 -4.4401 -4.4393 -4.4393 -4.4305 -4.4305 -4.4267 -4.4267 -4.4179 -4.4179 -4.4113 -4.4113 -4.4072 -4.4072 -4.4020 -4.4020 -4.4015 -4.4015 -4.3987 -4.3987 -4.3950 -4.3950 -4.3905 -4.3905 -4.3879 -4.3879 -4.3852 -4.3852 -4.3829 -4.3829 -4.3746 -4.3746 -4.3709 -4.3709 -4.3661 -4.3661 -4.3638 -4.3638 -4.3602 -4.3602 -4.3498 -4.3498 -4.3443 -4.3443 -3.3572 -3.3572 -3.3513 -3.3513 -3.3084 -3.3084 -3.3071 -3.3071 -2.7189 -2.7189 -2.7105 -2.7105 -2.6624 -2.6624 -2.6592 -2.6592 -2.6143 -2.6143 -2.6131 -2.6131 -0.3216 -0.3216 -0.2141 -0.2141 0.0058 0.0058 0.0105 0.0105 0.0370 0.0370 0.1092 0.1092 0.1448 0.1448 0.2388 0.2388 0.8357 0.8357 1.0443 1.0443 1.9240 1.9240 1.9745 1.9745 2.0854 2.0854 2.2618 2.2618 2.2820 2.2820 2.3541 2.3541 2.4336 2.4336 2.8133 2.8133 2.9185 2.9185 3.0482 3.0482 3.1059 3.1059 3.1480 3.1480 3.1525 3.1525 3.2466 3.2466 3.2955 3.2955 3.3555 3.3555 3.5464 3.5464 3.5984 3.5984 3.6585 3.6585 3.7649 3.7649 3.8381 3.8381 3.8668 3.8668 4.0056 4.0056 4.0076 4.0076 4.0620 4.0620 4.0694 4.0694 4.1474 4.1474 4.2276 4.2276 4.3161 4.3161 4.3529 4.3529 4.4384 4.4384 4.4454 4.4454 4.5013 4.5013 4.6416 4.6416 7.0447 7.0447 7.1430 7.1430 7.2834 7.2834 7.4907 7.4907 7.7309 7.7309 7.9014 7.9014 8.1327 8.1327 8.1513 8.1513 8.2910 8.2910 8.4180 8.4180 8.5259 8.5259 8.6920 8.6920 8.7612 8.7612 8.8060 8.8060 8.9359 8.9359 9.1011 9.1011 9.3281 9.3281 9.3873 9.3873 9.4873 9.4873 9.6008 9.6008 9.6780 9.6780 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 28147 PWs) bands (ev): -7.2449 -7.2449 -7.1521 -7.1521 -6.9201 -6.9201 -6.8805 -6.8805 -6.8175 -6.8175 -6.7982 -6.7982 -6.7876 -6.7876 -6.7666 -6.7666 -6.7439 -6.7439 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1.9484 1.9484 2.0213 2.0213 2.1916 2.1916 2.2194 2.2194 2.4138 2.4138 2.5484 2.5484 2.6878 2.6878 2.7513 2.7513 2.8016 2.8016 2.9317 2.9317 3.0682 3.0682 3.1298 3.1298 3.1585 3.1585 3.2106 3.2106 3.3349 3.3349 3.3810 3.3810 3.4085 3.4085 3.4776 3.4776 3.5485 3.5485 3.6485 3.6485 3.6796 3.6796 3.8821 3.8821 3.9568 3.9568 4.0795 4.0795 4.1076 4.1076 4.1464 4.1464 4.1736 4.1736 4.2444 4.2444 4.3040 4.3040 4.3525 4.3525 4.3995 4.3995 4.4916 4.4916 4.5667 4.5667 4.6645 4.6645 6.8607 6.8607 6.9145 6.9145 7.2448 7.2448 7.4137 7.4137 7.4373 7.4373 7.7433 7.7433 8.0951 8.0951 8.1954 8.1954 8.2862 8.2862 8.4360 8.4360 8.4744 8.4744 8.6188 8.6188 8.7265 8.7265 8.9951 8.9951 8.9977 8.9977 9.2634 9.2634 9.3588 9.3588 9.4065 9.4065 9.6211 9.6211 9.7145 9.7146 9.8021 9.8022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3205 ( 28137 PWs) bands (ev): -7.1786 -7.1786 -7.1027 -7.1027 -6.9993 -6.9993 -6.9523 -6.9523 -6.8057 -6.8057 -6.7870 -6.7870 -6.7785 -6.7785 -6.7651 -6.7651 -6.7545 -6.7545 -6.7301 -6.7301 -6.7058 -6.7058 -6.6959 -6.6959 -6.5964 -6.5964 -6.5953 -6.5953 -6.5925 -6.5925 -6.5895 -6.5895 -6.5859 -6.5859 -6.5816 -6.5816 -6.5729 -6.5729 -6.5632 -6.5632 -6.5088 -6.5088 -6.4825 -6.4825 -6.4688 -6.4688 -6.4575 -6.4575 -6.4457 -6.4457 -6.3836 -6.3836 -6.3718 -6.3718 -6.3337 -6.3337 -4.4432 -4.4432 -4.4399 -4.4399 -4.4383 -4.4383 -4.4358 -4.4358 -4.4293 -4.4293 -4.4252 -4.4252 -4.4163 -4.4163 -4.4110 -4.4110 -4.4040 -4.4040 -4.4032 -4.4032 -4.4008 -4.4008 -4.3967 -4.3967 -4.3944 -4.3944 -4.3925 -4.3925 -4.3905 -4.3905 -4.3862 -4.3862 -4.3834 -4.3834 -4.3787 -4.3787 -4.3743 -4.3743 -4.3664 -4.3664 -4.3646 -4.3646 -4.3595 -4.3595 -4.3507 -4.3507 -4.3448 -4.3448 -3.3553 -3.3553 -3.3524 -3.3524 -3.3079 -3.3079 -3.3064 -3.3064 -2.7165 -2.7165 -2.7122 -2.7122 -2.6617 -2.6617 -2.6597 -2.6597 -2.6130 -2.6130 -2.6124 -2.6124 -0.2898 -0.2898 -0.2471 -0.2471 -0.1845 -0.1845 -0.1438 -0.1438 0.1442 0.1442 0.2331 0.2331 0.2900 0.2900 0.3171 0.3171 0.9249 0.9249 1.0177 1.0177 1.9018 1.9018 1.9532 1.9532 2.1467 2.1467 2.2965 2.2965 2.4146 2.4146 2.4718 2.4718 2.6382 2.6382 2.7005 2.7005 2.7488 2.7488 2.8526 2.8526 2.9911 2.9911 3.1141 3.1141 3.1436 3.1436 3.2085 3.2085 3.2521 3.2521 3.4111 3.4111 3.4412 3.4412 3.4823 3.4823 3.5402 3.5402 3.6242 3.6242 3.7154 3.7154 3.8338 3.8338 3.9246 3.9246 3.9887 3.9887 4.0522 4.0522 4.1582 4.1582 4.2199 4.2199 4.2468 4.2468 4.3449 4.3449 4.3791 4.3791 4.4718 4.4718 4.5101 4.5101 4.5905 4.5905 4.6436 4.6436 7.2450 7.2450 7.2778 7.2778 7.3976 7.3976 7.6184 7.6184 7.7504 7.7504 7.8503 7.8503 8.0291 8.0291 8.1613 8.1613 8.2341 8.2341 8.3521 8.3521 8.6056 8.6056 8.6545 8.6545 8.8373 8.8373 8.9168 8.9168 9.1169 9.1169 9.1251 9.1251 9.3347 9.3347 9.4361 9.4361 9.5347 9.5347 9.6732 9.6732 9.7696 9.7696 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333-0.0000 ( 28158 PWs) bands (ev): -7.2117 -7.2117 -7.1631 -7.1631 -6.9100 -6.9100 -6.8896 -6.8896 -6.8045 -6.8045 -6.7919 -6.7919 -6.7889 -6.7889 -6.7670 -6.7670 -6.7585 -6.7585 -6.7308 -6.7308 -6.7151 -6.7151 -6.7026 -6.7026 -6.5986 -6.5986 -6.5977 -6.5977 -6.5971 -6.5971 -6.5923 -6.5923 -6.5883 -6.5883 -6.5880 -6.5880 -6.5618 -6.5618 -6.5489 -6.5489 -6.5301 -6.5301 -6.5109 -6.5109 -6.4805 -6.4805 -6.4299 -6.4299 -6.4211 -6.4211 -6.4056 -6.4056 -6.3522 -6.3522 -6.3371 -6.3371 -4.4416 -4.4416 -4.4409 -4.4409 -4.4395 -4.4395 -4.4370 -4.4370 -4.4246 -4.4246 -4.4226 -4.4226 -4.4209 -4.4209 -4.4122 -4.4122 -4.4068 -4.4068 -4.4045 -4.4045 -4.3989 -4.3989 -4.3955 -4.3955 -4.3938 -4.3938 -4.3919 -4.3919 -4.3899 -4.3899 -4.3884 -4.3884 -4.3849 -4.3849 -4.3820 -4.3820 -4.3704 -4.3704 -4.3656 -4.3656 -4.3639 -4.3639 -4.3629 -4.3629 -4.3471 -4.3471 -4.3408 -4.3408 -3.3647 -3.3647 -3.3618 -3.3618 -3.3066 -3.3066 -3.3059 -3.3059 -2.7316 -2.7316 -2.7279 -2.7279 -2.6614 -2.6614 -2.6599 -2.6599 -2.6117 -2.6117 -2.6111 -2.6111 -0.4002 -0.4002 -0.3290 -0.3290 -0.3211 -0.3211 -0.2195 -0.2195 0.2286 0.2286 0.4271 0.4271 0.4541 0.4541 0.5838 0.5838 0.8259 0.8259 0.8576 0.8576 1.8456 1.8456 1.9814 1.9814 2.2638 2.2638 2.3044 2.3044 2.5355 2.5355 2.5980 2.5980 2.6536 2.6536 2.7755 2.7755 2.7953 2.7953 2.9317 2.9317 2.9550 2.9550 3.0547 3.0547 3.1439 3.1439 3.2224 3.2224 3.2267 3.2267 3.3336 3.3336 3.4528 3.4528 3.5040 3.5040 3.5674 3.5674 3.6042 3.6042 3.7353 3.7353 3.8130 3.8130 3.9125 3.9125 4.0005 4.0005 4.0378 4.0378 4.0995 4.0995 4.1546 4.1546 4.1916 4.1916 4.2771 4.2771 4.3185 4.3185 4.3913 4.3913 4.4586 4.4586 4.5100 4.5100 4.6109 4.6109 7.0995 7.0995 7.2666 7.2666 7.2903 7.2903 7.5017 7.5017 7.5832 7.5832 7.7647 7.7647 7.8221 7.8221 8.1815 8.1815 8.3136 8.3136 8.3553 8.3553 8.5744 8.5744 8.6631 8.6631 8.7866 8.7866 9.0072 9.0072 9.0707 9.0707 9.1616 9.1616 9.4046 9.4046 9.4861 9.4861 9.6309 9.6309 9.7743 9.7743 9.8765 9.8765 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3333 0.3205 ( 28148 PWs) bands (ev): -7.1501 -7.1501 -7.1102 -7.1102 -6.9840 -6.9840 -6.9595 -6.9595 -6.8019 -6.8019 -6.7917 -6.7917 -6.7838 -6.7838 -6.7764 -6.7764 -6.7588 -6.7588 -6.7292 -6.7292 -6.7196 -6.7196 -6.6964 -6.6964 -6.5985 -6.5985 -6.5971 -6.5971 -6.5961 -6.5961 -6.5908 -6.5908 -6.5844 -6.5844 -6.5801 -6.5801 -6.5620 -6.5620 -6.5540 -6.5540 -6.5224 -6.5224 -6.5058 -6.5058 -6.4732 -6.4732 -6.4520 -6.4520 -6.4315 -6.4315 -6.3843 -6.3843 -6.3625 -6.3625 -6.3367 -6.3367 -4.4421 -4.4421 -4.4407 -4.4407 -4.4394 -4.4394 -4.4374 -4.4374 -4.4285 -4.4285 -4.4219 -4.4219 -4.4177 -4.4177 -4.4121 -4.4121 -4.4031 -4.4031 -4.3999 -4.3999 -4.3972 -4.3972 -4.3943 -4.3943 -4.3934 -4.3934 -4.3917 -4.3917 -4.3899 -4.3899 -4.3878 -4.3878 -4.3848 -4.3848 -4.3821 -4.3821 -4.3723 -4.3723 -4.3713 -4.3713 -4.3638 -4.3638 -4.3605 -4.3605 -4.3508 -4.3508 -4.3485 -4.3485 -3.3542 -3.3542 -3.3528 -3.3528 -3.3070 -3.3070 -3.3060 -3.3060 -2.7151 -2.7151 -2.7129 -2.7129 -2.6613 -2.6613 -2.6600 -2.6600 -2.6118 -2.6118 -2.6115 -2.6115 -0.3151 -0.3151 -0.2837 -0.2837 -0.2782 -0.2782 -0.2259 -0.2259 0.2516 0.2516 0.3040 0.3040 0.4705 0.4705 0.4774 0.4774 0.9970 0.9970 1.0446 1.0446 1.8016 1.8016 1.9144 1.9144 2.0582 2.0582 2.2276 2.2276 2.3718 2.3718 2.4375 2.4375 2.5134 2.5134 2.6304 2.6304 2.6602 2.6602 2.7745 2.7745 2.9131 2.9131 3.0161 3.0161 3.0845 3.0845 3.2054 3.2054 3.3054 3.3054 3.3819 3.3819 3.4497 3.4497 3.5123 3.5123 3.6411 3.6411 3.7669 3.7669 3.7964 3.7964 3.9069 3.9069 3.9440 3.9440 4.0535 4.0535 4.0903 4.0903 4.1985 4.1985 4.2208 4.2208 4.2376 4.2376 4.3310 4.3310 4.4309 4.4309 4.4752 4.4752 4.5231 4.5231 4.5353 4.5353 4.5841 4.5841 7.1479 7.1479 7.3132 7.3132 7.3852 7.3852 7.5828 7.5828 7.6605 7.6605 7.8138 7.8138 7.8617 7.8617 8.0755 8.0755 8.1473 8.1473 8.4405 8.4405 8.5945 8.5945 8.7150 8.7150 8.9577 8.9577 9.0621 9.0621 9.2291 9.2291 9.3191 9.3191 9.3814 9.3814 9.5328 9.5328 9.6448 9.6448 9.7156 9.7157 9.7500 9.7500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.5977 ev ! total energy = -1534.11657593 Ry Harris-Foulkes estimate = -1534.11657594 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -425.41789872 Ry hartree contribution = 340.00174916 Ry xc contribution = -492.34422749 Ry ewald contribution = -956.35619889 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file Tl4CdI6.save init_run : 18.65s CPU 14.99s WALL ( 1 calls) electrons : 846.72s CPU 624.52s WALL ( 1 calls) Called by init_run: wfcinit : 9.90s CPU 7.85s WALL ( 1 calls) potinit : 1.30s CPU 1.17s WALL ( 1 calls) Called by electrons: c_bands : 459.93s CPU 394.76s WALL ( 19 calls) sum_band : 314.99s CPU 176.26s WALL ( 19 calls) v_of_rho : 3.59s CPU 1.93s WALL ( 19 calls) v_h : 0.30s CPU 0.16s WALL ( 19 calls) v_xc : 3.30s CPU 1.77s WALL ( 19 calls) newd : 68.22s CPU 51.71s WALL ( 19 calls) mix_rho : 1.58s CPU 1.17s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.72s CPU 1.43s WALL ( 234 calls) cegterg : 419.95s CPU 374.10s WALL ( 114 calls) Called by sum_band: sum_band:bec : 11.21s CPU 5.68s WALL ( 114 calls) addusdens : 78.54s CPU 54.42s WALL ( 19 calls) Called by *egterg: h_psi : 284.57s CPU 239.41s WALL ( 410 calls) s_psi : 34.18s CPU 34.05s WALL ( 410 calls) g_psi : 0.49s CPU 0.57s WALL ( 290 calls) cdiaghg : 49.38s CPU 50.17s WALL ( 398 calls) cegterg:over : 19.66s CPU 19.61s WALL ( 290 calls) cegterg:upda : 14.78s CPU 15.16s WALL ( 290 calls) cegterg:last : 7.69s CPU 7.71s WALL ( 114 calls) cdiaghg:chol : 3.42s CPU 3.50s WALL ( 398 calls) cdiaghg:inve : 2.55s CPU 2.63s WALL ( 398 calls) cdiaghg:para : 5.09s CPU 5.13s WALL ( 796 calls) Called by h_psi: h_psi:vloc : 223.28s CPU 178.34s WALL ( 410 calls) h_psi:vnl : 59.74s CPU 59.82s WALL ( 410 calls) add_vuspsi : 30.25s CPU 30.37s WALL ( 410 calls) General routines calbec : 64.60s CPU 47.27s WALL ( 524 calls) fft : 8.76s CPU 5.01s WALL ( 583 calls) ffts : 0.51s CPU 0.28s WALL ( 152 calls) fftw : 219.55s CPU 145.56s WALL ( 333460 calls) interpolate : 3.08s CPU 1.66s WALL ( 152 calls) Parallel routines fft_scatter : 72.59s CPU 57.38s WALL ( 334195 calls) PWSCF : 14m34.12s CPU 10m53.84s WALL This run was terminated on: 19:31:23 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=