Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:13 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 292 126 33 22186 6302 861 Max 294 127 34 22189 6329 866 Sum 10525 4569 1201 798733 227315 31063 bravais-lattice index = 14 lattice parameter (alat) = 17.8504 a.u. unit-cell volume = 5575.7511 (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 = 416.0000 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)= 17.850352 celldm(2)= 1.000000 celldm(3)= 0.980309 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 0.980309 ) 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 1.020086 ) PseudoPot. # 1 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 Hg 12.00 200.59000 Hg( 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 ) ( 0.4901546 ) 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 ) ( 0.4901546 ) 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 ) ( 0.4901546 ) 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 ) ( 0.4901546 ) 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 ) ( -0.4901546 ) 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 ) ( -0.4901546 ) 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 ) ( -0.4901546 ) 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 ) ( -0.4901546 ) 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 0.3400288), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3400288), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 6) = ( 0.3333333 0.3333333 0.3400288), 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: 798733 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 227315 G-vectors FFT dimensions: ( 80, 80, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.05 Mb ( 1562, 254) NL pseudopotentials 8.91 Mb ( 781, 748) Each V/rho on FFT grid 0.88 Mb ( 57600) Each G-vector array 0.17 Mb ( 22187) G-vector shells 0.08 Mb ( 9965) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 24.22 Mb ( 1562, 1016) Each subspace H/S matrix 0.98 Mb ( 254, 254) Each matrix 5.80 Mb ( 748, 2, 254) Arrays for rho mixing 7.03 Mb ( 57600, 8) Initial potential from superposition of free atoms starting charge 211.98303, renormalised to 212.00000 Starting wfc are 276 randomized atomic wfcs total cpu time spent up to now is 16.3 secs per-process dynamical memory: 6.5 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 = 2.65E-04, avg # of iterations = 5.5 total cpu time spent up to now is 70.5 secs total energy = -1532.37013152 Ry Harris-Foulkes estimate = -1532.77073519 Ry estimated scf accuracy < 0.53013567 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-04, avg # of iterations = 5.2 total cpu time spent up to now is 105.1 secs total energy = -1532.47405000 Ry Harris-Foulkes estimate = -1532.71909354 Ry estimated scf accuracy < 0.46854153 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 4.5 total cpu time spent up to now is 136.1 secs total energy = -1532.21530975 Ry Harris-Foulkes estimate = -1532.86732112 Ry estimated scf accuracy < 39.76131878 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-04, avg # of iterations = 3.0 total cpu time spent up to now is 163.0 secs total energy = -1532.58980793 Ry Harris-Foulkes estimate = -1532.60178517 Ry estimated scf accuracy < 0.16415481 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-05, avg # of iterations = 1.8 total cpu time spent up to now is 185.6 secs total energy = -1532.59598689 Ry Harris-Foulkes estimate = -1532.59677785 Ry estimated scf accuracy < 0.00502168 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 8.2 total cpu time spent up to now is 220.2 secs total energy = -1532.59665667 Ry Harris-Foulkes estimate = -1532.59682321 Ry estimated scf accuracy < 0.00078926 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-07, avg # of iterations = 4.5 total cpu time spent up to now is 247.1 secs total energy = -1532.59675683 Ry Harris-Foulkes estimate = -1532.59676620 Ry estimated scf accuracy < 0.00002170 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-08, avg # of iterations = 4.8 total cpu time spent up to now is 283.0 secs total energy = -1532.59676959 Ry Harris-Foulkes estimate = -1532.59677024 Ry estimated scf accuracy < 0.00000468 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.0 total cpu time spent up to now is 307.7 secs total energy = -1532.59677009 Ry Harris-Foulkes estimate = -1532.59677015 Ry estimated scf accuracy < 0.00000325 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 1.7 total cpu time spent up to now is 330.3 secs total energy = -1532.59677017 Ry Harris-Foulkes estimate = -1532.59677017 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.99E-12, avg # of iterations = 5.0 total cpu time spent up to now is 371.5 secs total energy = -1532.59677019 Ry Harris-Foulkes estimate = -1532.59677019 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-12, avg # of iterations = 4.0 total cpu time spent up to now is 397.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 28405 PWs) bands (ev): -7.7384 -7.7384 -7.6705 -7.6705 -7.2731 -7.2731 -7.2409 -7.2409 -6.7399 -6.7399 -6.6921 -6.6921 -6.6897 -6.6897 -6.6829 -6.6829 -6.6153 -6.6153 -6.6008 -6.6008 -6.5616 -6.5616 -6.5569 -6.5569 -6.5516 -6.5516 -6.5511 -6.5511 -6.5506 -6.5506 -6.5480 -6.5480 -6.5471 -6.5471 -6.5445 -6.5445 -6.5442 -6.5442 -6.5281 -6.5281 -6.5092 -6.5092 -6.4529 -6.4529 -6.4466 -6.4466 -6.4446 -6.4446 -6.3125 -6.3125 -6.2960 -6.2960 -6.2246 -6.2246 -6.1913 -6.1913 -4.4003 -4.4003 -4.3915 -4.3915 -4.3889 -4.3889 -4.3866 -4.3866 -4.3828 -4.3828 -4.3752 -4.3752 -4.3739 -4.3739 -4.3726 -4.3726 -4.3711 -4.3711 -4.3672 -4.3672 -4.3630 -4.3630 -4.3590 -4.3590 -4.3551 -4.3551 -4.3529 -4.3529 -4.3525 -4.3525 -4.3458 -4.3458 -4.3442 -4.3442 -4.3367 -4.3367 -4.3340 -4.3340 -4.3331 -4.3331 -4.3245 -4.3245 -4.3148 -4.3148 -4.2934 -4.2934 -4.2748 -4.2748 -2.7969 -2.7969 -2.7838 -2.7838 -2.4053 -2.4053 -2.3994 -2.3994 -1.4089 -1.4089 -1.3849 -1.3849 -0.8989 -0.8989 -0.8395 -0.8395 -0.6503 -0.6503 -0.5103 -0.5103 -0.2841 -0.2841 -0.2554 -0.2554 -0.0759 -0.0759 -0.0702 -0.0702 0.2799 0.2799 0.3933 0.3933 0.3963 0.3963 0.4424 0.4424 0.4964 0.4964 0.6400 0.6400 1.8317 1.8317 2.2268 2.2268 2.2559 2.2559 2.3056 2.3056 2.3290 2.3290 2.4557 2.4557 2.5265 2.5265 2.6306 2.6306 2.6503 2.6503 2.7713 2.7713 2.9071 2.9071 3.1387 3.1387 3.2220 3.2220 3.2763 3.2763 3.3985 3.3985 3.4787 3.4787 3.5424 3.5424 3.5843 3.5843 3.6461 3.6461 3.6888 3.6888 3.8608 3.8608 3.8800 3.8800 4.1171 4.1171 4.1504 4.1504 4.1782 4.1782 4.2209 4.2209 4.2774 4.2774 4.3216 4.3216 4.3612 4.3612 4.5097 4.5097 4.5926 4.5926 4.6393 4.6393 4.7747 4.7747 4.9513 4.9513 6.1438 6.1438 6.5063 6.5063 6.7270 6.7270 6.7760 6.7760 7.2153 7.2153 7.7733 7.7733 7.8014 7.8014 8.0717 8.0717 8.0882 8.0882 8.2886 8.2886 8.5302 8.5302 8.5545 8.5545 8.8071 8.8071 9.0321 9.0321 9.2258 9.2258 9.2444 9.2444 9.3810 9.3810 9.4513 9.4513 9.5236 9.5236 9.5926 9.5926 9.6130 9.6130 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 0.0000 0.3400 ( 28434 PWs) bands (ev): -7.6619 -7.6619 -7.6128 -7.6128 -7.3628 -7.3628 -7.3313 -7.3313 -6.7204 -6.7204 -6.6792 -6.6792 -6.6771 -6.6771 -6.6600 -6.6600 -6.6462 -6.6462 -6.6343 -6.6343 -6.6167 -6.6167 -6.5763 -6.5763 -6.5564 -6.5564 -6.5537 -6.5537 -6.5509 -6.5509 -6.5497 -6.5497 -6.5470 -6.5470 -6.5458 -6.5458 -6.5422 -6.5422 -6.5404 -6.5404 -6.4740 -6.4740 -6.4501 -6.4501 -6.3876 -6.3876 -6.3505 -6.3505 -6.3072 -6.3072 -6.2984 -6.2984 -6.2722 -6.2722 -6.2383 -6.2383 -4.3956 -4.3956 -4.3909 -4.3909 -4.3906 -4.3906 -4.3893 -4.3893 -4.3792 -4.3792 -4.3756 -4.3756 -4.3723 -4.3723 -4.3699 -4.3699 -4.3672 -4.3672 -4.3623 -4.3623 -4.3614 -4.3614 -4.3596 -4.3596 -4.3547 -4.3547 -4.3483 -4.3483 -4.3453 -4.3453 -4.3429 -4.3429 -4.3406 -4.3406 -4.3394 -4.3394 -4.3352 -4.3352 -4.3283 -4.3283 -4.3242 -4.3242 -4.3215 -4.3215 -4.3061 -4.3061 -4.2968 -4.2968 -2.7587 -2.7587 -2.7514 -2.7514 -2.4038 -2.4038 -2.4009 -2.4009 -1.3256 -1.3256 -1.3182 -1.3182 -0.8850 -0.8850 -0.8565 -0.8565 -0.5961 -0.5961 -0.5287 -0.5287 -0.1716 -0.1716 -0.0876 -0.0876 0.0333 0.0333 0.0529 0.0529 0.1331 0.1331 0.2545 0.2545 0.3116 0.3116 0.3554 0.3554 0.4439 0.4439 0.5752 0.5752 1.6478 1.6478 1.7184 1.7184 2.1635 2.1635 2.1734 2.1734 2.2598 2.2598 2.3916 2.3916 2.5235 2.5235 2.8359 2.8359 2.9793 2.9793 3.1274 3.1274 3.1646 3.1646 3.2040 3.2040 3.2744 3.2744 3.3277 3.3277 3.3413 3.3413 3.3810 3.3810 3.4510 3.4510 3.5449 3.5449 3.7399 3.7399 3.7466 3.7466 3.8026 3.8026 3.9417 3.9417 3.9744 3.9744 4.0158 4.0158 4.0334 4.0334 4.2287 4.2287 4.2488 4.2488 4.2603 4.2603 4.2887 4.2887 4.3333 4.3333 4.3626 4.3626 4.4403 4.4403 4.4697 4.4697 4.6677 4.6677 6.9539 6.9539 7.1182 7.1182 7.2784 7.2784 7.3281 7.3281 7.7516 7.7516 7.7613 7.7613 8.1092 8.1092 8.1737 8.1737 8.2469 8.2469 8.4050 8.4050 8.4769 8.4769 8.5821 8.5821 8.6179 8.6179 8.9891 8.9891 9.0233 9.0233 9.0461 9.0461 9.2674 9.2674 9.3644 9.3644 9.4191 9.4191 9.5583 9.5583 9.5900 9.5900 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 ( 28426 PWs) bands (ev): -7.7196 -7.7196 -7.6855 -7.6855 -7.2650 -7.2650 -7.2489 -7.2489 -6.7228 -6.7228 -6.6958 -6.6958 -6.6848 -6.6848 -6.6773 -6.6773 -6.6269 -6.6269 -6.6208 -6.6208 -6.6019 -6.6019 -6.5763 -6.5763 -6.5520 -6.5520 -6.5508 -6.5508 -6.5498 -6.5498 -6.5485 -6.5485 -6.5449 -6.5449 -6.5438 -6.5438 -6.5390 -6.5390 -6.5323 -6.5323 -6.4960 -6.4960 -6.4668 -6.4668 -6.4210 -6.4210 -6.3714 -6.3714 -6.3250 -6.3250 -6.3191 -6.3191 -6.2228 -6.2228 -6.2015 -6.2015 -4.3947 -4.3947 -4.3895 -4.3895 -4.3889 -4.3889 -4.3850 -4.3850 -4.3805 -4.3805 -4.3791 -4.3791 -4.3758 -4.3758 -4.3684 -4.3684 -4.3655 -4.3655 -4.3644 -4.3644 -4.3622 -4.3622 -4.3581 -4.3581 -4.3556 -4.3556 -4.3528 -4.3528 -4.3496 -4.3496 -4.3484 -4.3484 -4.3456 -4.3456 -4.3416 -4.3416 -4.3329 -4.3329 -4.3314 -4.3314 -4.3249 -4.3249 -4.3215 -4.3215 -4.2950 -4.2950 -4.2817 -4.2817 -2.7938 -2.7938 -2.7873 -2.7873 -2.4034 -2.4034 -2.4005 -2.4005 -1.4056 -1.4056 -1.3937 -1.3937 -0.8876 -0.8876 -0.8606 -0.8606 -0.6025 -0.6025 -0.5296 -0.5296 -0.2575 -0.2575 -0.2199 -0.2199 -0.1770 -0.1770 -0.0060 -0.0060 0.1142 0.1142 0.3294 0.3294 0.4753 0.4753 0.5133 0.5133 0.5915 0.5915 0.6792 0.6792 1.8462 1.8462 2.0915 2.0915 2.1691 2.1691 2.3289 2.3289 2.3638 2.3638 2.5415 2.5415 2.6228 2.6228 2.7017 2.7017 2.7670 2.7670 2.9555 2.9555 3.0616 3.0616 3.1145 3.1145 3.1952 3.1952 3.2361 3.2361 3.2918 3.2918 3.3893 3.3893 3.4510 3.4510 3.5168 3.5168 3.5685 3.5685 3.7123 3.7123 3.7573 3.7573 3.9593 3.9593 4.0160 4.0160 4.0982 4.0982 4.1334 4.1334 4.2181 4.2181 4.2386 4.2386 4.2469 4.2469 4.3167 4.3167 4.4044 4.4044 4.4889 4.4889 4.5735 4.5735 4.6420 4.6420 4.7630 4.7630 6.3002 6.3002 6.4992 6.4992 7.1583 7.1583 7.2586 7.2586 7.3640 7.3640 7.8423 7.8423 8.0145 8.0145 8.2161 8.2161 8.2830 8.2830 8.3683 8.3683 8.4304 8.4304 8.6007 8.6007 8.7634 8.7634 9.0006 9.0006 9.0495 9.0495 9.1652 9.1652 9.2261 9.2261 9.3218 9.3218 9.3418 9.3418 9.5508 9.5508 9.6481 9.6481 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 0.3400 ( 28415 PWs) bands (ev): -7.6474 -7.6474 -7.6227 -7.6227 -7.3546 -7.3546 -7.3388 -7.3388 -6.7083 -6.7083 -6.6841 -6.6841 -6.6789 -6.6789 -6.6683 -6.6683 -6.6513 -6.6513 -6.6366 -6.6366 -6.6154 -6.6154 -6.6057 -6.6057 -6.5523 -6.5523 -6.5515 -6.5515 -6.5491 -6.5491 -6.5477 -6.5477 -6.5453 -6.5453 -6.5433 -6.5433 -6.5401 -6.5401 -6.5346 -6.5346 -6.4503 -6.4503 -6.4345 -6.4345 -6.4087 -6.4087 -6.3556 -6.3556 -6.3415 -6.3415 -6.2862 -6.2862 -6.2698 -6.2698 -6.2258 -6.2258 -4.3944 -4.3944 -4.3896 -4.3896 -4.3871 -4.3871 -4.3861 -4.3861 -4.3796 -4.3796 -4.3780 -4.3780 -4.3713 -4.3713 -4.3674 -4.3674 -4.3647 -4.3647 -4.3629 -4.3629 -4.3598 -4.3598 -4.3581 -4.3581 -4.3552 -4.3552 -4.3518 -4.3518 -4.3500 -4.3500 -4.3451 -4.3451 -4.3428 -4.3428 -4.3384 -4.3384 -4.3348 -4.3348 -4.3288 -4.3288 -4.3247 -4.3247 -4.3215 -4.3215 -4.3065 -4.3065 -4.2989 -4.2989 -2.7569 -2.7569 -2.7532 -2.7532 -2.4031 -2.4031 -2.4008 -2.4008 -1.3254 -1.3254 -1.3208 -1.3208 -0.8814 -0.8814 -0.8673 -0.8673 -0.5651 -0.5651 -0.5315 -0.5315 -0.1687 -0.1687 -0.1022 -0.1022 -0.0835 -0.0835 -0.0118 -0.0118 0.1724 0.1724 0.3160 0.3160 0.3327 0.3327 0.3643 0.3643 0.6108 0.6108 0.6270 0.6270 1.6389 1.6389 1.6711 1.6711 2.1826 2.1826 2.2426 2.2426 2.4582 2.4582 2.5132 2.5132 2.6531 2.6531 2.7143 2.7143 2.8040 2.8040 2.9264 2.9264 2.9968 2.9968 3.1452 3.1452 3.1678 3.1678 3.2314 3.2314 3.2922 3.2922 3.3517 3.3517 3.4025 3.4025 3.4505 3.4505 3.5735 3.5735 3.6663 3.6663 3.7852 3.7852 3.8741 3.8741 3.9324 3.9324 4.0430 4.0430 4.1136 4.1136 4.1961 4.1961 4.2299 4.2299 4.2715 4.2715 4.3649 4.3649 4.4099 4.4099 4.5165 4.5165 4.5967 4.5967 4.6558 4.6558 4.6984 4.6984 7.0464 7.0464 7.1739 7.1739 7.3459 7.3459 7.4741 7.4741 7.6999 7.6999 7.9288 7.9288 7.9996 7.9996 8.1712 8.1712 8.2579 8.2579 8.2801 8.2801 8.5526 8.5526 8.6530 8.6530 8.8344 8.8344 8.8677 8.8677 9.0116 9.0116 9.1276 9.1276 9.2398 9.2398 9.3583 9.3583 9.3717 9.3717 9.5403 9.5403 9.6869 9.6870 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 0.3333-0.0000 ( 28435 PWs) bands (ev): -7.7085 -7.7085 -7.6914 -7.6914 -7.2608 -7.2608 -7.2527 -7.2527 -6.7066 -6.7066 -6.6871 -6.6871 -6.6770 -6.6770 -6.6683 -6.6683 -6.6467 -6.6467 -6.6354 -6.6354 -6.6274 -6.6274 -6.6074 -6.6074 -6.5539 -6.5539 -6.5512 -6.5512 -6.5496 -6.5496 -6.5490 -6.5490 -6.5438 -6.5438 -6.5435 -6.5435 -6.5373 -6.5373 -6.5303 -6.5303 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3.2158 3.2432 3.2432 3.2585 3.2585 3.3864 3.3864 3.4701 3.4701 3.5491 3.5491 3.6062 3.6062 3.6826 3.6826 3.7650 3.7650 3.9275 3.9275 4.0012 4.0012 4.0237 4.0237 4.0582 4.0582 4.1340 4.1340 4.1940 4.1940 4.2638 4.2638 4.3463 4.3463 4.3926 4.3926 4.4206 4.4206 4.4870 4.4870 4.5518 4.5518 4.7045 4.7045 6.4620 6.4620 6.6013 6.6013 7.3720 7.3720 7.4618 7.4618 7.5863 7.5863 7.7262 7.7262 7.8783 7.8783 8.1121 8.1121 8.3039 8.3039 8.3576 8.3576 8.4030 8.4030 8.7057 8.7057 8.7925 8.7925 8.9046 8.9046 9.1260 9.1260 9.1883 9.1883 9.3210 9.3210 9.3537 9.3537 9.5259 9.5259 9.6225 9.6226 9.7268 9.7268 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 0.3400 ( 28412 PWs) bands (ev): -7.6391 -7.6391 -7.6267 -7.6267 -7.3493 -7.3493 -7.3414 -7.3414 -6.6995 -6.6995 -6.6849 -6.6849 -6.6821 -6.6821 -6.6757 -6.6757 -6.6509 -6.6509 -6.6317 -6.6317 -6.6282 -6.6282 -6.6122 -6.6122 -6.5544 -6.5544 -6.5522 -6.5522 -6.5510 -6.5510 -6.5494 -6.5494 -6.5437 -6.5437 -6.5421 -6.5421 -6.5378 -6.5378 -6.5334 -6.5334 -6.4526 -6.4526 -6.4388 -6.4388 -6.3948 -6.3948 -6.3515 -6.3515 -6.3376 -6.3376 -6.2938 -6.2938 -6.2654 -6.2654 -6.2337 -6.2337 -4.3925 -4.3925 -4.3894 -4.3894 -4.3881 -4.3881 -4.3870 -4.3870 -4.3789 -4.3789 -4.3756 -4.3756 -4.3721 -4.3721 -4.3687 -4.3687 -4.3637 -4.3637 -4.3601 -4.3601 -4.3586 -4.3586 -4.3554 -4.3554 -4.3544 -4.3544 -4.3514 -4.3514 -4.3499 -4.3499 -4.3489 -4.3489 -4.3442 -4.3442 -4.3414 -4.3414 -4.3320 -4.3320 -4.3264 -4.3264 -4.3237 -4.3237 -4.3211 -4.3211 -4.3106 -4.3106 -4.3036 -4.3036 -2.7560 -2.7560 -2.7542 -2.7542 -2.4023 -2.4023 -2.4008 -2.4008 -1.3262 -1.3262 -1.3235 -1.3235 -0.8824 -0.8824 -0.8752 -0.8752 -0.5426 -0.5426 -0.5264 -0.5264 -0.1712 -0.1712 -0.1393 -0.1393 -0.1292 -0.1292 -0.0913 -0.0913 0.2387 0.2387 0.2997 0.2997 0.4245 0.4245 0.4422 0.4422 0.7497 0.7497 0.7581 0.7581 1.6101 1.6101 1.6438 1.6438 2.0842 2.0842 2.2361 2.2361 2.3016 2.3016 2.4426 2.4426 2.5237 2.5237 2.5738 2.5738 2.7074 2.7074 2.7594 2.7594 2.9890 2.9890 3.0506 3.0506 3.1283 3.1283 3.2824 3.2824 3.3252 3.3252 3.4276 3.4276 3.4584 3.4584 3.5097 3.5097 3.6870 3.6870 3.7983 3.7983 3.8248 3.8248 3.8736 3.8736 3.9950 3.9950 4.0925 4.0925 4.1311 4.1311 4.2079 4.2079 4.2600 4.2600 4.3306 4.3306 4.3488 4.3488 4.4561 4.4561 4.5237 4.5237 4.5651 4.5651 4.6112 4.6112 4.6856 4.6856 7.0826 7.0826 7.1363 7.1363 7.3615 7.3615 7.4162 7.4162 7.6050 7.6050 7.8382 7.8382 7.9302 7.9302 8.0725 8.0725 8.2038 8.2038 8.3376 8.3376 8.5621 8.5621 8.6704 8.6704 8.9069 8.9069 9.0170 9.0170 9.1363 9.1363 9.1819 9.1819 9.2770 9.2770 9.4556 9.4556 9.4975 9.4975 9.6010 9.6010 9.6821 9.6821 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 5.3741 ev ! total energy = -1532.59677019 Ry Harris-Foulkes estimate = -1532.59677019 Ry estimated scf accuracy < 8.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -385.29777957 Ry hartree contribution = 320.08980380 Ry xc contribution = -510.43516142 Ry ewald contribution = -956.95363300 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Tl4HgI6.save init_run : 14.49s CPU 10.89s WALL ( 1 calls) electrons : 510.49s CPU 381.83s WALL ( 1 calls) Called by init_run: wfcinit : 8.71s CPU 6.68s WALL ( 1 calls) potinit : 0.72s CPU 0.64s WALL ( 1 calls) Called by electrons: c_bands : 326.34s CPU 276.35s WALL ( 13 calls) sum_band : 152.29s CPU 83.47s WALL ( 13 calls) v_of_rho : 1.30s CPU 0.67s WALL ( 13 calls) v_h : 0.11s CPU 0.06s WALL ( 13 calls) v_xc : 1.18s CPU 0.61s WALL ( 13 calls) newd : 31.22s CPU 21.59s WALL ( 13 calls) mix_rho : 0.82s CPU 0.43s WALL ( 13 calls) Called by c_bands: init_us_2 : 2.09s CPU 1.06s WALL ( 162 calls) cegterg : 298.82s CPU 262.11s WALL ( 78 calls) Called by sum_band: sum_band:bec : 7.72s CPU 3.94s WALL ( 78 calls) addusdens : 28.49s CPU 18.86s WALL ( 13 calls) Called by *egterg: h_psi : 179.48s CPU 142.52s WALL ( 403 calls) s_psi : 25.07s CPU 24.98s WALL ( 403 calls) g_psi : 0.42s CPU 0.46s WALL ( 319 calls) cdiaghg : 53.35s CPU 54.21s WALL ( 391 calls) cegterg:over : 15.97s CPU 15.91s WALL ( 319 calls) cegterg:upda : 13.66s CPU 14.07s WALL ( 319 calls) cegterg:last : 5.57s CPU 5.61s WALL ( 78 calls) cdiaghg:chol : 3.62s CPU 3.76s WALL ( 391 calls) cdiaghg:inve : 2.77s CPU 2.80s WALL ( 391 calls) cdiaghg:para : 5.43s CPU 5.49s WALL ( 782 calls) Called by h_psi: h_psi:vloc : 134.12s CPU 97.31s WALL ( 403 calls) h_psi:vnl : 44.03s CPU 44.12s WALL ( 403 calls) add_vuspsi : 22.52s CPU 22.68s WALL ( 403 calls) General routines calbec : 45.97s CPU 33.92s WALL ( 481 calls) fft : 4.13s CPU 2.17s WALL ( 397 calls) ffts : 0.38s CPU 0.19s WALL ( 104 calls) fftw : 172.32s CPU 110.86s WALL ( 244768 calls) interpolate : 1.21s CPU 0.64s WALL ( 104 calls) Parallel routines fft_scatter : 47.73s CPU 36.63s WALL ( 245269 calls) PWSCF : 8m53.82s CPU 6m48.51s WALL This run was terminated on: 19:51: 2 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=