Program PWSCF v.5.4.0 starts on 28Mar2017 at 23:16:47 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 34 10 3788 1171 196 Max 75 35 11 3794 1210 201 Sum 5389 2477 749 273021 85579 14273 bravais-lattice index = 14 lattice parameter (alat) = 13.6189 a.u. unit-cell volume = 1906.4877 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 4 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 48.0000 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)= 13.618886 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.260246 celldm(5)= -0.260246 celldm(6)= -0.479508 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.479508 0.877537 0.000000 ) a(3) = ( -0.260246 -0.438769 0.860090 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.546425 0.581335 ) b(2) = ( 0.000000 1.139553 0.581335 ) b(3) = ( 0.000000 0.000000 1.162669 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Sn 14.00 118.71000 Sn( 1.00) Te 6.00 127.60000 Te( 1.00) Rb 9.00 85.46780 Rb( 1.00) 2 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s G_3 0.00 0.00 1.00 -1.00 G_4 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 s 2 inv. 180 deg rotation - cart. axis [0,0,1] -s -2 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 24 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 0.2906674), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5813347), wk = 0.0156250 k( 4) = ( 0.0000000 0.2848882 0.1453337), wk = 0.0625000 k( 5) = ( 0.0000000 0.2848882 0.4360011), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5697764 -0.2906674), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5697764 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1366063 0.1453337), wk = 0.0625000 k( 9) = ( 0.2500000 0.1366063 0.4360011), wk = 0.0625000 k( 10) = ( 0.2500000 0.4214945 0.2906674), wk = 0.0625000 k( 11) = ( 0.2500000 0.4214945 0.5813347), wk = 0.0312500 k( 12) = ( 0.2500000 0.4214945 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4331701 -0.1453337), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4331701 -0.7266684), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1482819 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1482819 0.2906674), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1482819 -0.5813347), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2732126 -0.2906674), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2732126 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0116756 -0.1453337), wk = 0.0625000 k( 21) = ( -0.5000000 0.0116756 -0.7266684), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8429890 -0.5813347), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8429890 -0.2906674), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8429890 -1.1626695), wk = 0.0156250 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 = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 -0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 273021 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 85579 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 310, 82) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3793) G-vector shells 0.01 Mb ( 1805) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.55 Mb ( 310, 328) Each subspace H/S matrix 0.04 Mb ( 54, 54) Each matrix 0.68 Mb ( 272, 2, 82) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 67.95226, renormalised to 68.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 13.1 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 5.9 total cpu time spent up to now is 41.5 secs total energy = -495.39041913 Ry Harris-Foulkes estimate = -495.53170096 Ry estimated scf accuracy < 0.20795205 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-04, avg # of iterations = 4.0 total cpu time spent up to now is 56.0 secs total energy = -495.43173777 Ry Harris-Foulkes estimate = -495.52860985 Ry estimated scf accuracy < 0.18017582 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-04, avg # of iterations = 2.3 total cpu time spent up to now is 68.1 secs total energy = -495.47531989 Ry Harris-Foulkes estimate = -495.47724155 Ry estimated scf accuracy < 0.00457699 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.73E-06, avg # of iterations = 6.8 total cpu time spent up to now is 87.5 secs total energy = -495.47676460 Ry Harris-Foulkes estimate = -495.47717845 Ry estimated scf accuracy < 0.00081287 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 3.1 total cpu time spent up to now is 100.5 secs total energy = -495.47697194 Ry Harris-Foulkes estimate = -495.47704509 Ry estimated scf accuracy < 0.00014839 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-07, avg # of iterations = 2.4 total cpu time spent up to now is 113.0 secs total energy = -495.47701432 Ry Harris-Foulkes estimate = -495.47701397 Ry estimated scf accuracy < 0.00000267 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.93E-09, avg # of iterations = 5.0 total cpu time spent up to now is 131.3 secs total energy = -495.47701787 Ry Harris-Foulkes estimate = -495.47701861 Ry estimated scf accuracy < 0.00000180 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-09, avg # of iterations = 2.5 total cpu time spent up to now is 142.4 secs total energy = -495.47701790 Ry Harris-Foulkes estimate = -495.47701801 Ry estimated scf accuracy < 0.00000027 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-10, avg # of iterations = 4.8 total cpu time spent up to now is 156.7 secs total energy = -495.47701803 Ry Harris-Foulkes estimate = -495.47701803 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-11, avg # of iterations = 2.9 total cpu time spent up to now is 169.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10619 PWs) bands (ev): -21.1083 -21.1083 -21.0383 -21.0383 -16.5827 -16.5827 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5374 -15.5374 -6.0080 -6.0080 -5.8680 -5.8680 -5.7834 -5.7834 -5.1748 -5.1748 -5.0563 -5.0563 -4.8750 -4.8750 -4.7672 -4.7672 -4.7298 -4.7298 -4.4641 -4.4641 -4.4589 -4.4589 -1.8094 -1.8094 -1.7181 -1.7181 -0.9418 -0.9418 -0.0644 -0.0644 0.0338 0.0338 0.0381 0.0381 1.4985 1.4985 1.8355 1.8355 2.4735 2.4735 2.4918 2.4918 3.3982 3.3982 3.4954 3.4954 4.5108 4.5108 4.7376 4.7376 4.9030 4.9030 5.5416 5.5416 5.6782 5.6782 7.0843 7.0843 8.0602 8.0602 9.0150 9.0150 9.3385 9.3385 9.3814 9.3814 9.5028 9.5028 10.2109 10.2109 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 0.0000 0.0000 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 0.2907 ( 10712 PWs) bands (ev): -21.1082 -21.1082 -21.0383 -21.0383 -16.5827 -16.5827 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5374 -15.5374 -6.0262 -6.0254 -5.9939 -5.9887 -5.6364 -5.6361 -5.1947 -5.1842 -5.0381 -5.0358 -4.8691 -4.8682 -4.7801 -4.7578 -4.6661 -4.6501 -4.5615 -4.5603 -4.4492 -4.4426 -1.8457 -1.7912 -1.7297 -1.7297 -0.9858 -0.9277 -0.1070 -0.0900 0.0139 0.0206 0.0262 0.0276 1.3479 1.3569 2.0906 2.0960 2.4376 2.4501 2.8234 2.8621 3.4436 3.4568 3.8110 3.8307 4.4249 4.5116 4.5160 4.5425 4.7071 4.7581 5.0729 5.1976 5.5418 5.5639 7.2531 7.3128 7.7021 7.8363 8.5096 8.6304 9.3896 9.4315 9.4995 9.5867 9.7751 9.8050 9.9190 9.9261 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 0.0000 0.0000 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 0.0000-0.5813 ( 10702 PWs) bands (ev): -21.1081 -21.1081 -21.0384 -21.0384 -16.5827 -16.5827 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5374 -15.5374 -6.0698 -6.0698 -6.0288 -6.0288 -5.5483 -5.5483 -5.2026 -5.2026 -4.9248 -4.9248 -4.8479 -4.8479 -4.8146 -4.8146 -4.7436 -4.7436 -4.5707 -4.5707 -4.4307 -4.4307 -1.8273 -1.8273 -1.7400 -1.7400 -0.9598 -0.9598 -0.1373 -0.1373 0.0007 0.0007 0.0178 0.0178 1.2690 1.2690 2.3693 2.3693 2.4452 2.4452 3.3180 3.3180 3.5341 3.5341 3.7249 3.7249 4.3661 4.3661 4.4929 4.4929 4.5561 4.5561 4.9579 4.9579 5.4285 5.4285 7.0471 7.0471 7.8640 7.8640 8.0887 8.0887 9.3562 9.3562 9.5031 9.5031 9.9871 9.9871 10.1917 10.1917 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 0.0000 0.0000 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 0.2849 0.1453 ( 10681 PWs) bands (ev): -21.0981 -21.0981 -21.0486 -21.0486 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5373 -5.9692 -5.9638 -5.9074 -5.8924 -5.6728 -5.6522 -5.1975 -5.1864 -5.0623 -5.0462 -4.9992 -4.9729 -4.8406 -4.8070 -4.7483 -4.7061 -4.5002 -4.4876 -4.4318 -4.4233 -1.8225 -1.7999 -1.7742 -1.7551 -0.9417 -0.9030 -0.1732 -0.1142 -0.0563 -0.0377 0.0999 0.1197 1.2906 1.2981 2.2357 2.2966 2.5482 2.5788 2.7413 2.8199 3.6948 3.8351 3.9504 3.9922 4.2082 4.2962 4.3511 4.4351 4.7482 4.8140 4.9952 5.0852 5.3898 5.4081 7.1538 7.1677 7.9876 8.0311 8.8489 8.8528 9.0621 9.1325 9.4280 9.4845 9.7973 9.8815 10.0757 10.1189 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 0.0000 0.0000 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 0.2849 0.4360 ( 10712 PWs) bands (ev): -21.0980 -21.0980 -21.0487 -21.0487 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5374 -5.9979 -5.9954 -5.9620 -5.9530 -5.5825 -5.5637 -5.2283 -5.2193 -5.0738 -5.0225 -4.9591 -4.9420 -4.8225 -4.7924 -4.6687 -4.6329 -4.5933 -4.5672 -4.4457 -4.4412 -1.8359 -1.8162 -1.7866 -1.7665 -0.9341 -0.8948 -0.1749 -0.1270 -0.0663 -0.0488 0.0967 0.1147 1.1996 1.2050 2.2692 2.3240 2.6669 2.7130 3.0438 3.0794 3.7124 3.8670 4.0027 4.1306 4.3176 4.3665 4.4408 4.5309 4.5858 4.6125 4.9603 4.9983 5.2320 5.2537 6.7289 6.7448 7.8881 7.9586 8.4350 8.5179 8.9136 8.9616 9.3367 9.3756 9.7976 9.8729 10.1196 10.1360 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 0.0000 0.0000 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 = 0.0000-0.5698-0.2907 ( 10694 PWs) bands (ev): -21.0735 -21.0735 -21.0735 -21.0735 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9246 -5.9246 -5.8877 -5.8877 -5.5449 -5.5449 -5.2570 -5.2570 -5.0906 -5.0906 -5.0661 -5.0661 -4.8641 -4.8641 -4.7141 -4.7141 -4.4849 -4.4849 -4.4511 -4.4511 -1.8339 -1.8339 -1.7951 -1.7951 -0.8688 -0.8688 -0.1775 -0.1775 -0.0668 -0.0668 0.1328 0.1328 1.1346 1.1346 2.4974 2.4974 2.5493 2.5493 3.3535 3.3535 3.9437 3.9437 4.1264 4.1264 4.2798 4.2798 4.4425 4.4425 4.6106 4.6106 4.8881 4.8881 5.1259 5.1259 6.9178 6.9178 7.2502 7.2502 8.7848 8.7848 8.9348 8.9348 9.6352 9.6352 9.8343 9.8343 10.2857 10.2857 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 0.0000 0.0000 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 = 0.0000-0.5698-0.0000 ( 10707 PWs) bands (ev): -21.0736 -21.0736 -21.0734 -21.0734 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9301 -5.9293 -5.8859 -5.8835 -5.5595 -5.5328 -5.2498 -5.2454 -5.1073 -5.0920 -5.0570 -5.0181 -4.8948 -4.8787 -4.7432 -4.6945 -4.5115 -4.5113 -4.4238 -4.4227 -1.8382 -1.8278 -1.8000 -1.7949 -0.8768 -0.8674 -0.1758 -0.1754 -0.0668 -0.0667 0.1333 0.1396 1.1771 1.1804 2.4577 2.4656 2.5228 2.5467 3.2335 3.2789 3.8989 3.9898 4.0567 4.0806 4.2166 4.2578 4.5532 4.5628 4.6629 4.7713 4.9010 4.9434 5.1567 5.1733 6.7283 6.7763 7.4975 7.5307 8.5705 8.5937 8.7646 8.7781 9.4601 9.5021 9.7681 9.8170 10.1811 10.2224 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 0.0000 0.0000 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 0.1366 0.1453 ( 10681 PWs) bands (ev): -21.0981 -21.0981 -21.0486 -21.0486 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5373 -5.9692 -5.9638 -5.9074 -5.8924 -5.6728 -5.6522 -5.1975 -5.1864 -5.0623 -5.0462 -4.9992 -4.9729 -4.8406 -4.8070 -4.7483 -4.7061 -4.5002 -4.4876 -4.4318 -4.4233 -1.8225 -1.7999 -1.7741 -1.7551 -0.9417 -0.9030 -0.1732 -0.1142 -0.0563 -0.0377 0.0999 0.1197 1.2906 1.2981 2.2357 2.2966 2.5482 2.5788 2.7413 2.8199 3.6947 3.8351 3.9504 3.9922 4.2082 4.2962 4.3511 4.4352 4.7482 4.8140 4.9952 5.0852 5.3898 5.4081 7.1538 7.1677 7.9876 8.0311 8.8489 8.8528 9.0621 9.1325 9.4280 9.4845 9.7973 9.8815 10.0757 10.1189 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 0.0000 0.0000 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 0.1366 0.4360 ( 10712 PWs) bands (ev): -21.0980 -21.0980 -21.0487 -21.0487 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5374 -5.9979 -5.9954 -5.9620 -5.9530 -5.5825 -5.5637 -5.2283 -5.2193 -5.0738 -5.0225 -4.9591 -4.9420 -4.8225 -4.7924 -4.6687 -4.6329 -4.5933 -4.5672 -4.4457 -4.4412 -1.8359 -1.8162 -1.7866 -1.7665 -0.9341 -0.8948 -0.1749 -0.1270 -0.0663 -0.0488 0.0967 0.1147 1.1996 1.2050 2.2692 2.3240 2.6669 2.7130 3.0438 3.0794 3.7124 3.8670 4.0027 4.1306 4.3176 4.3665 4.4408 4.5309 4.5859 4.6125 4.9603 4.9983 5.2320 5.2536 6.7289 6.7448 7.8881 7.9586 8.4350 8.5179 8.9136 8.9616 9.3368 9.3756 9.7976 9.8729 10.1196 10.1359 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 0.0000 0.0000 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 0.4215 0.2907 ( 10707 PWs) bands (ev): -21.0736 -21.0736 -21.0734 -21.0734 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9301 -5.9293 -5.8859 -5.8835 -5.5595 -5.5328 -5.2498 -5.2454 -5.1073 -5.0920 -5.0570 -5.0181 -4.8948 -4.8787 -4.7432 -4.6945 -4.5115 -4.5113 -4.4238 -4.4227 -1.8382 -1.8278 -1.8000 -1.7949 -0.8768 -0.8674 -0.1758 -0.1754 -0.0668 -0.0667 0.1333 0.1396 1.1771 1.1804 2.4577 2.4656 2.5228 2.5467 3.2335 3.2789 3.8989 3.9898 4.0567 4.0806 4.2166 4.2578 4.5532 4.5628 4.6629 4.7713 4.9010 4.9434 5.1567 5.1733 6.7283 6.7763 7.4975 7.5307 8.5705 8.5937 8.7646 8.7781 9.4601 9.5021 9.7681 9.8170 10.1811 10.2224 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 0.0000 0.0000 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 0.4215 0.5813 ( 10732 PWs) bands (ev): -21.0735 -21.0735 -21.0735 -21.0735 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5374 -15.5374 -5.9568 -5.9568 -5.8861 -5.8861 -5.5548 -5.5548 -5.2702 -5.2702 -5.0406 -5.0406 -5.0341 -5.0341 -4.7708 -4.7708 -4.6481 -4.6481 -4.5693 -4.5693 -4.5612 -4.5612 -1.8281 -1.8281 -1.8034 -1.8034 -0.8561 -0.8561 -0.1754 -0.1754 -0.0671 -0.0671 0.1501 0.1501 1.2170 1.2170 2.4016 2.4017 2.4359 2.4360 3.2258 3.2258 3.8904 3.8904 4.2071 4.2072 4.4342 4.4342 4.5083 4.5084 4.6649 4.6649 4.8802 4.8802 5.1264 5.1264 6.9829 6.9829 7.5154 7.5154 8.3523 8.3523 8.3755 8.3755 9.4035 9.4035 9.9586 9.9586 10.1115 10.1116 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 0.0000 0.0000 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 0.4215 0.0000 ( 10699 PWs) bands (ev): -21.0736 -21.0736 -21.0733 -21.0733 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9074 -5.9074 -5.8820 -5.8820 -5.5338 -5.5338 -5.2152 -5.2152 -5.1244 -5.1244 -5.0726 -5.0726 -4.9292 -4.9292 -4.8191 -4.8191 -4.4548 -4.4548 -4.3421 -4.3421 -1.8370 -1.8370 -1.7950 -1.7949 -0.8942 -0.8942 -0.1723 -0.1723 -0.0659 -0.0659 0.1307 0.1307 1.2275 1.2275 2.5112 2.5112 2.5861 2.5861 3.0582 3.0582 3.8198 3.8198 4.0084 4.0084 4.2695 4.2695 4.6346 4.6346 4.8006 4.8006 5.0818 5.0818 5.2696 5.2696 6.4306 6.4306 7.9241 7.9241 8.6226 8.6226 8.7425 8.7425 9.1291 9.1291 10.0704 10.0704 10.2957 10.2960 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 0.0000 0.0000 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 = 0.2500-0.4332-0.1453 ( 10712 PWs) bands (ev): -21.0980 -21.0980 -21.0487 -21.0487 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5374 -5.9979 -5.9954 -5.9620 -5.9530 -5.5825 -5.5637 -5.2283 -5.2193 -5.0738 -5.0225 -4.9591 -4.9420 -4.8225 -4.7924 -4.6687 -4.6329 -4.5933 -4.5672 -4.4457 -4.4412 -1.8359 -1.8162 -1.7866 -1.7665 -0.9341 -0.8948 -0.1749 -0.1270 -0.0663 -0.0488 0.0967 0.1147 1.1996 1.2050 2.2692 2.3240 2.6669 2.7130 3.0438 3.0794 3.7124 3.8670 4.0027 4.1306 4.3176 4.3665 4.4408 4.5309 4.5859 4.6125 4.9603 4.9983 5.2320 5.2536 6.7289 6.7448 7.8881 7.9586 8.4350 8.5179 8.9136 8.9616 9.3368 9.3756 9.7976 9.8729 10.1196 10.1360 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 0.0000 0.0000 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 = 0.2500-0.4332-0.7267 ( 10721 PWs) bands (ev): -21.0979 -21.0979 -21.0488 -21.0488 -16.5826 -16.5826 -16.5789 -16.5789 -15.5645 -15.5645 -15.5423 -15.5423 -15.5373 -15.5373 -6.0029 -6.0000 -5.9235 -5.9155 -5.5674 -5.5318 -5.2760 -5.2581 -5.1990 -5.1541 -4.9407 -4.9255 -4.8985 -4.8658 -4.6676 -4.6511 -4.4704 -4.4599 -4.3610 -4.3509 -1.8497 -1.8352 -1.7965 -1.7767 -0.9551 -0.9162 -0.1691 -0.1340 -0.0778 -0.0669 0.0868 0.1048 1.0328 1.0355 2.5025 2.5540 2.9253 3.0161 3.2119 3.2541 3.6125 3.6952 3.9495 4.0508 4.2594 4.3460 4.4310 4.5647 4.7196 4.7826 4.9432 5.0834 5.1976 5.2384 6.6567 6.6760 7.3426 7.3983 8.4814 8.5215 8.6403 8.6597 9.2543 9.2824 9.6863 9.8267 10.1291 10.1498 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 0.0000 0.0000 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 = 0.2500-0.1483 0.0000 ( 10712 PWs) bands (ev): -21.1082 -21.1082 -21.0383 -21.0383 -16.5827 -16.5827 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5374 -15.5374 -6.0262 -6.0254 -5.9939 -5.9887 -5.6364 -5.6361 -5.1947 -5.1842 -5.0381 -5.0358 -4.8691 -4.8682 -4.7801 -4.7578 -4.6661 -4.6501 -4.5615 -4.5603 -4.4492 -4.4426 -1.8457 -1.7912 -1.7297 -1.7297 -0.9858 -0.9277 -0.1070 -0.0900 0.0139 0.0206 0.0262 0.0276 1.3479 1.3569 2.0906 2.0960 2.4376 2.4501 2.8234 2.8621 3.4436 3.4568 3.8110 3.8307 4.4249 4.5116 4.5160 4.5425 4.7071 4.7581 5.0729 5.1976 5.5418 5.5639 7.2531 7.3128 7.7021 7.8363 8.5096 8.6304 9.3896 9.4315 9.4995 9.5867 9.7751 9.8050 9.9190 9.9261 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 0.0000 0.0000 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 = 0.2500-0.1483 0.2907 ( 10730 PWs) bands (ev): -21.1081 -21.1081 -21.0384 -21.0384 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5373 -15.5373 -6.0403 -6.0369 -5.9800 -5.9762 -5.6473 -5.6403 -5.2154 -5.2026 -5.0942 -5.0834 -4.8596 -4.8593 -4.7499 -4.7482 -4.6175 -4.6144 -4.5859 -4.5837 -4.3982 -4.3979 -1.8604 -1.7945 -1.7422 -1.7391 -1.0266 -0.9466 -0.1358 -0.1122 0.0015 0.0021 0.0110 0.0140 1.1881 1.1888 2.3328 2.3380 2.7877 2.8242 2.8400 2.8493 3.6322 3.7345 3.8635 3.8932 4.2435 4.3673 4.4951 4.5729 4.6187 4.6754 5.0099 5.0286 5.2104 5.3066 7.0496 7.0675 7.7736 7.8579 8.6149 8.6566 9.1354 9.2574 9.3212 9.3435 9.4231 9.4678 10.2951 10.3006 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 0.0000 0.0000 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 = 0.2500-0.1483-0.5813 ( 10698 PWs) bands (ev): -21.1080 -21.1080 -21.0385 -21.0385 -16.5826 -16.5826 -16.5790 -16.5789 -15.5646 -15.5645 -15.5424 -15.5424 -15.5373 -15.5373 -6.0565 -6.0502 -5.9888 -5.9846 -5.5951 -5.5911 -5.2298 -5.2209 -5.1436 -5.1404 -4.8533 -4.8528 -4.8417 -4.8389 -4.5707 -4.5689 -4.5187 -4.5101 -4.3728 -4.3721 -1.8519 -1.8177 -1.7548 -1.7489 -1.0321 -0.9796 -0.1624 -0.1483 -0.0125 -0.0112 -0.0065 0.0017 1.0807 1.0875 2.6279 2.6383 2.7814 2.8321 3.3358 3.3932 3.4760 3.5884 3.9094 3.9246 4.2393 4.2453 4.3659 4.4441 4.6743 4.8586 4.9248 4.9541 4.9889 5.1103 6.6184 6.6715 8.0673 8.0886 8.3743 8.3771 8.8200 8.9216 9.1698 9.2083 9.8425 9.8659 10.1389 10.2759 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 0.0000 0.0000 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 =-0.5000-0.2732-0.2907 ( 10694 PWs) bands (ev): -21.0735 -21.0735 -21.0735 -21.0735 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9246 -5.9246 -5.8877 -5.8877 -5.5449 -5.5449 -5.2570 -5.2570 -5.0906 -5.0906 -5.0661 -5.0661 -4.8640 -4.8640 -4.7141 -4.7141 -4.4848 -4.4848 -4.4511 -4.4511 -1.8339 -1.8339 -1.7951 -1.7951 -0.8688 -0.8688 -0.1775 -0.1775 -0.0668 -0.0668 0.1328 0.1328 1.1346 1.1346 2.4974 2.4974 2.5493 2.5493 3.3535 3.3535 3.9437 3.9437 4.1265 4.1265 4.2798 4.2798 4.4425 4.4425 4.6106 4.6106 4.8881 4.8881 5.1259 5.1259 6.9178 6.9178 7.2502 7.2502 8.7848 8.7848 8.9348 8.9348 9.6352 9.6352 9.8343 9.8343 10.2856 10.2857 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 0.0000 0.0000 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 =-0.5000-0.2732-0.0000 ( 10707 PWs) bands (ev): -21.0736 -21.0736 -21.0734 -21.0734 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5422 -15.5422 -15.5373 -15.5373 -5.9301 -5.9293 -5.8859 -5.8835 -5.5595 -5.5328 -5.2498 -5.2454 -5.1073 -5.0920 -5.0570 -5.0181 -4.8948 -4.8787 -4.7432 -4.6945 -4.5115 -4.5113 -4.4238 -4.4227 -1.8382 -1.8278 -1.8000 -1.7949 -0.8768 -0.8674 -0.1758 -0.1754 -0.0668 -0.0667 0.1333 0.1396 1.1771 1.1804 2.4577 2.4656 2.5228 2.5467 3.2335 3.2789 3.8989 3.9898 4.0567 4.0806 4.2166 4.2578 4.5532 4.5628 4.6629 4.7713 4.9010 4.9434 5.1567 5.1733 6.7283 6.7763 7.4975 7.5307 8.5705 8.5937 8.7646 8.7781 9.4601 9.5021 9.7681 9.8170 10.1811 10.2224 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 0.0000 0.0000 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 =-0.5000 0.0117-0.1453 ( 10712 PWs) bands (ev): -21.0980 -21.0980 -21.0487 -21.0487 -16.5826 -16.5826 -16.5790 -16.5790 -15.5646 -15.5646 -15.5423 -15.5423 -15.5374 -15.5374 -5.9979 -5.9954 -5.9620 -5.9530 -5.5825 -5.5637 -5.2283 -5.2193 -5.0739 -5.0225 -4.9591 -4.9420 -4.8225 -4.7924 -4.6687 -4.6329 -4.5933 -4.5672 -4.4457 -4.4412 -1.8359 -1.8162 -1.7866 -1.7665 -0.9341 -0.8948 -0.1749 -0.1270 -0.0663 -0.0488 0.0967 0.1147 1.1996 1.2050 2.2692 2.3240 2.6669 2.7130 3.0438 3.0794 3.7124 3.8670 4.0027 4.1306 4.3176 4.3665 4.4408 4.5309 4.5859 4.6125 4.9603 4.9983 5.2320 5.2536 6.7289 6.7448 7.8881 7.9586 8.4350 8.5179 8.9136 8.9616 9.3368 9.3756 9.7976 9.8729 10.1196 10.1360 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 0.0000 0.0000 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 =-0.5000 0.0117-0.7267 ( 10721 PWs) bands (ev): -21.0979 -21.0979 -21.0488 -21.0488 -16.5826 -16.5826 -16.5789 -16.5789 -15.5645 -15.5645 -15.5423 -15.5423 -15.5373 -15.5373 -6.0029 -6.0000 -5.9235 -5.9155 -5.5674 -5.5318 -5.2761 -5.2581 -5.1990 -5.1541 -4.9407 -4.9255 -4.8985 -4.8658 -4.6676 -4.6511 -4.4704 -4.4599 -4.3610 -4.3509 -1.8497 -1.8352 -1.7965 -1.7767 -0.9551 -0.9162 -0.1690 -0.1340 -0.0778 -0.0669 0.0868 0.1047 1.0328 1.0355 2.5026 2.5540 2.9253 3.0161 3.2119 3.2541 3.6125 3.6952 3.9495 4.0508 4.2594 4.3460 4.4310 4.5647 4.7196 4.7826 4.9432 5.0834 5.1976 5.2383 6.6567 6.6760 7.3426 7.3983 8.4814 8.5215 8.6403 8.6597 9.2543 9.2824 9.6863 9.8267 10.1291 10.1498 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 0.0000 0.0000 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 =-0.5000-0.8430-0.5813 ( 10702 PWs) bands (ev): -21.1081 -21.1081 -21.0384 -21.0384 -16.5827 -16.5827 -16.5790 -16.5790 -15.5646 -15.5646 -15.5424 -15.5424 -15.5374 -15.5374 -6.0698 -6.0698 -6.0288 -6.0288 -5.5483 -5.5483 -5.2026 -5.2026 -4.9248 -4.9248 -4.8479 -4.8479 -4.8146 -4.8146 -4.7436 -4.7436 -4.5707 -4.5707 -4.4307 -4.4307 -1.8273 -1.8273 -1.7400 -1.7400 -0.9598 -0.9598 -0.1373 -0.1373 0.0007 0.0007 0.0178 0.0178 1.2690 1.2690 2.3693 2.3693 2.4452 2.4452 3.3180 3.3180 3.5341 3.5341 3.7249 3.7249 4.3661 4.3661 4.4929 4.4929 4.5561 4.5561 4.9578 4.9578 5.4285 5.4285 7.0471 7.0471 7.8640 7.8640 8.0887 8.0887 9.3562 9.3562 9.5031 9.5031 9.9871 9.9871 10.1917 10.1917 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 0.0000 0.0000 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 =-0.5000-0.8430-0.2907 ( 10698 PWs) bands (ev): -21.1080 -21.1080 -21.0385 -21.0385 -16.5826 -16.5826 -16.5790 -16.5789 -15.5646 -15.5645 -15.5424 -15.5424 -15.5373 -15.5373 -6.0565 -6.0502 -5.9888 -5.9846 -5.5951 -5.5911 -5.2298 -5.2209 -5.1436 -5.1404 -4.8533 -4.8528 -4.8417 -4.8389 -4.5707 -4.5689 -4.5187 -4.5101 -4.3727 -4.3721 -1.8519 -1.8177 -1.7548 -1.7489 -1.0321 -0.9796 -0.1624 -0.1483 -0.0125 -0.0112 -0.0065 0.0017 1.0807 1.0875 2.6279 2.6383 2.7814 2.8321 3.3358 3.3932 3.4760 3.5884 3.9094 3.9246 4.2393 4.2453 4.3659 4.4441 4.6743 4.8586 4.9248 4.9541 4.9889 5.1103 6.6184 6.6715 8.0673 8.0886 8.3743 8.3771 8.8200 8.9216 9.1698 9.2083 9.8425 9.8659 10.1388 10.2758 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 0.0000 0.0000 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 =-0.5000-0.8430-1.1627 ( 10780 PWs) bands (ev): -21.1079 -21.1079 -21.0385 -21.0385 -16.5826 -16.5826 -16.5789 -16.5789 -15.5645 -15.5645 -15.5424 -15.5424 -15.5373 -15.5373 -6.0687 -6.0687 -5.9249 -5.9249 -5.4875 -5.4875 -5.4191 -5.4191 -5.2429 -5.2429 -4.8880 -4.8880 -4.8457 -4.8457 -4.5370 -4.5370 -4.4024 -4.4024 -4.3024 -4.3024 -1.8392 -1.8392 -1.7656 -1.7656 -1.0433 -1.0433 -0.1776 -0.1776 -0.0245 -0.0245 -0.0232 -0.0232 0.9570 0.9570 2.8913 2.8913 3.2603 3.2603 3.4736 3.4736 3.5303 3.5303 3.8041 3.8041 4.1539 4.1539 4.2026 4.2026 4.8376 4.8376 5.0676 5.0676 5.1620 5.1620 6.0537 6.0537 8.4121 8.4121 8.4153 8.4153 8.6235 8.6235 8.7832 8.7832 9.9147 9.9147 10.0923 10.0924 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 0.0000 0.0000 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 5.8660 ev ! total energy = -495.47701803 Ry Harris-Foulkes estimate = -495.47701803 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -147.51563355 Ry hartree contribution = 108.15547932 Ry xc contribution = -185.34211581 Ry ewald contribution = -270.77474799 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb2SnHgTe4.save init_run : 10.92s CPU 5.93s WALL ( 1 calls) electrons : 252.05s CPU 156.54s WALL ( 1 calls) Called by init_run: wfcinit : 8.52s CPU 4.45s WALL ( 1 calls) potinit : 0.25s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 202.89s CPU 130.60s WALL ( 11 calls) sum_band : 40.88s CPU 21.60s WALL ( 11 calls) v_of_rho : 0.73s CPU 0.37s WALL ( 11 calls) v_h : 0.07s CPU 0.03s WALL ( 11 calls) v_xc : 0.66s CPU 0.34s WALL ( 11 calls) newd : 7.55s CPU 3.97s WALL ( 11 calls) mix_rho : 0.33s CPU 0.18s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.29s WALL ( 552 calls) cegterg : 195.85s CPU 126.91s WALL ( 264 calls) Called by sum_band: sum_band:bec : 7.80s CPU 3.99s WALL ( 264 calls) addusdens : 4.31s CPU 2.48s WALL ( 11 calls) Called by *egterg: h_psi : 130.95s CPU 76.70s WALL ( 1362 calls) s_psi : 9.99s CPU 5.77s WALL ( 1362 calls) g_psi : 0.11s CPU 0.07s WALL ( 1074 calls) cdiaghg : 45.11s CPU 36.66s WALL ( 1314 calls) cegterg:over : 6.30s CPU 4.59s WALL ( 1074 calls) cegterg:upda : 4.64s CPU 3.06s WALL ( 1074 calls) cegterg:last : 0.83s CPU 0.83s WALL ( 264 calls) cdiaghg:chol : 1.80s CPU 1.42s WALL ( 1314 calls) cdiaghg:inve : 1.12s CPU 1.00s WALL ( 1314 calls) cdiaghg:para : 3.07s CPU 2.43s WALL ( 2628 calls) Called by h_psi: h_psi:vloc : 112.26s CPU 65.75s WALL ( 1362 calls) h_psi:vnl : 18.52s CPU 10.86s WALL ( 1362 calls) add_vuspsi : 10.84s CPU 6.23s WALL ( 1362 calls) General routines calbec : 10.97s CPU 6.30s WALL ( 1626 calls) fft : 1.57s CPU 0.82s WALL ( 335 calls) ffts : 0.15s CPU 0.08s WALL ( 88 calls) fftw : 128.43s CPU 73.99s WALL ( 286172 calls) interpolate : 0.43s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 108.70s CPU 63.09s WALL ( 286595 calls) PWSCF : 4m33.34s CPU 2m57.93s WALL This run was terminated on: 23:19:45 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=