Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:39:27 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 29 8 1985 575 92 Max 68 30 9 1990 594 95 Sum 2437 1069 313 71527 21101 3387 bravais-lattice index = 14 lattice parameter (alat) = 9.2483 a.u. unit-cell volume = 499.8560 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 46.0000 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)= 9.248319 celldm(2)= 1.000000 celldm(3)= 0.729669 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.729669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.370484 ) 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 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) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 37 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1957835), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.3915670), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.5873505), wk = 0.0079365 k( 5) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1924501 0.1957835), wk = 0.0238095 k( 7) = ( 0.0000000 0.1924501 0.3915670), wk = 0.0238095 k( 8) = ( 0.0000000 0.1924501 0.5873505), wk = 0.0238095 k( 9) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3849002 0.1957835), wk = 0.0238095 k( 11) = ( 0.0000000 0.3849002 0.3915670), wk = 0.0238095 k( 12) = ( 0.0000000 0.3849002 0.5873505), wk = 0.0238095 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5773503 0.1957835), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5773503 0.3915670), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5773503 0.5873505), wk = 0.0238095 k( 17) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.2886751 0.1957835), wk = 0.0476190 k( 19) = ( 0.1666667 0.2886751 0.3915670), wk = 0.0476190 k( 20) = ( 0.1666667 0.2886751 0.5873505), wk = 0.0476190 k( 21) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.4811252 0.1957835), wk = 0.0476190 k( 23) = ( 0.1666667 0.4811252 0.3915670), wk = 0.0476190 k( 24) = ( 0.1666667 0.4811252 0.5873505), wk = 0.0476190 k( 25) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.5773503 0.1957835), wk = 0.0158730 k( 27) = ( 0.3333333 0.5773503 0.3915670), wk = 0.0158730 k( 28) = ( 0.3333333 0.5773503 0.5873505), wk = 0.0158730 k( 29) = ( 0.0000000 0.1924501 -0.1957835), wk = 0.0238095 k( 30) = ( 0.0000000 0.1924501 -0.3915670), wk = 0.0238095 k( 31) = ( 0.0000000 0.1924501 -0.5873505), wk = 0.0238095 k( 32) = ( 0.0000000 0.3849002 -0.1957835), wk = 0.0238095 k( 33) = ( 0.0000000 0.3849002 -0.3915670), wk = 0.0238095 k( 34) = ( 0.0000000 0.3849002 -0.5873505), wk = 0.0238095 k( 35) = ( -0.1666667 0.4811252 -0.1957835), wk = 0.0476190 k( 36) = ( -0.1666667 0.4811252 -0.3915670), wk = 0.0476190 k( 37) = ( -0.1666667 0.4811252 -0.5873505), wk = 0.0476190 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039683 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0079365 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0079365 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0079365 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0238095 k( 6) = ( 0.0000000 0.1666667 0.1428571), wk = 0.0238095 k( 7) = ( 0.0000000 0.1666667 0.2857143), wk = 0.0238095 k( 8) = ( 0.0000000 0.1666667 0.4285714), wk = 0.0238095 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0238095 k( 10) = ( 0.0000000 0.3333333 0.1428571), wk = 0.0238095 k( 11) = ( 0.0000000 0.3333333 0.2857143), wk = 0.0238095 k( 12) = ( 0.0000000 0.3333333 0.4285714), wk = 0.0238095 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0119048 k( 14) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0238095 k( 15) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0238095 k( 16) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0238095 k( 17) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0238095 k( 18) = ( 0.1666667 0.1666667 0.1428571), wk = 0.0476190 k( 19) = ( 0.1666667 0.1666667 0.2857143), wk = 0.0476190 k( 20) = ( 0.1666667 0.1666667 0.4285714), wk = 0.0476190 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0476190 k( 22) = ( 0.1666667 0.3333333 0.1428571), wk = 0.0476190 k( 23) = ( 0.1666667 0.3333333 0.2857143), wk = 0.0476190 k( 24) = ( 0.1666667 0.3333333 0.4285714), wk = 0.0476190 k( 25) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0079365 k( 26) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0158730 k( 27) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0158730 k( 28) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0158730 k( 29) = ( 0.0000000 0.1666667 -0.1428571), wk = 0.0238095 k( 30) = ( 0.0000000 0.1666667 -0.2857143), wk = 0.0238095 k( 31) = ( 0.0000000 0.1666667 -0.4285714), wk = 0.0238095 k( 32) = ( 0.0000000 0.3333333 -0.1428571), wk = 0.0238095 k( 33) = ( 0.0000000 0.3333333 -0.2857143), wk = 0.0238095 k( 34) = ( 0.0000000 0.3333333 -0.4285714), wk = 0.0238095 k( 35) = ( -0.1666667 0.5000000 -0.1428571), wk = 0.0476190 k( 36) = ( -0.1666667 0.5000000 -0.2857143), wk = 0.0476190 k( 37) = ( -0.1666667 0.5000000 -0.4285714), wk = 0.0476190 Dense grid: 71527 G-vectors FFT dimensions: ( 64, 64, 45) Smooth grid: 21101 G-vectors FFT dimensions: ( 40, 40, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 164, 42) NL pseudopotentials 0.13 Mb ( 82, 102) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 1990) G-vector shells 0.01 Mb ( 976) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 164, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.13 Mb ( 102, 2, 42) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 33.99499, renormalised to 34.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.27E-04, avg # of iterations = 5.0 total cpu time spent up to now is 9.9 secs total energy = -274.33246363 Ry Harris-Foulkes estimate = -274.44417430 Ry estimated scf accuracy < 0.15159743 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.46E-04, avg # of iterations = 4.5 total cpu time spent up to now is 13.4 secs total energy = -274.38230670 Ry Harris-Foulkes estimate = -274.43518763 Ry estimated scf accuracy < 0.09126862 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.68E-04, avg # of iterations = 4.1 total cpu time spent up to now is 16.0 secs total energy = -274.40020893 Ry Harris-Foulkes estimate = -274.40057202 Ry estimated scf accuracy < 0.00117638 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 3.46E-06, avg # of iterations = 10.8 total cpu time spent up to now is 21.4 secs total energy = -274.40223809 Ry Harris-Foulkes estimate = -274.40264194 Ry estimated scf accuracy < 0.00085687 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-06, avg # of iterations = 2.1 total cpu time spent up to now is 23.3 secs total energy = -274.40226957 Ry Harris-Foulkes estimate = -274.40232114 Ry estimated scf accuracy < 0.00010630 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.13E-07, avg # of iterations = 4.4 total cpu time spent up to now is 27.0 secs total energy = -274.40234611 Ry Harris-Foulkes estimate = -274.40235116 Ry estimated scf accuracy < 0.00001055 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-08, avg # of iterations = 2.6 total cpu time spent up to now is 29.2 secs total energy = -274.40234757 Ry Harris-Foulkes estimate = -274.40234768 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 4.5 total cpu time spent up to now is 32.8 secs total energy = -274.40234808 Ry Harris-Foulkes estimate = -274.40234808 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-11, avg # of iterations = 3.7 total cpu time spent up to now is 35.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2655 PWs) bands (ev): -30.3578 -30.3578 -11.7032 -11.7032 -11.3338 -11.3338 -11.3311 -11.3311 1.7669 1.7669 2.0222 2.0222 2.3222 2.3222 2.3958 2.3958 2.7765 2.7765 3.5778 3.5778 4.0083 4.0083 4.1589 4.1589 4.3077 4.3077 4.3289 4.3289 4.6054 4.6054 9.9489 9.9489 10.6856 10.6856 10.9825 10.9825 11.7933 11.7933 14.9319 14.9499 15.0270 15.0278 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 0.3928 0.3928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1958 ( 2625 PWs) bands (ev): -30.3548 -30.3548 -11.7131 -11.7131 -11.3554 -11.3554 -11.3269 -11.3269 1.7911 1.7911 2.0223 2.0223 2.3144 2.3144 2.3861 2.3861 2.9494 2.9494 3.6208 3.6208 4.0353 4.0353 4.1015 4.1015 4.3575 4.3575 4.3912 4.3912 4.5705 4.5705 10.1070 10.1070 10.8620 10.8620 11.0355 11.0355 11.8660 11.8660 14.1509 14.1509 14.2220 14.2220 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 0.9998 0.9998 0.0130 0.0130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3916 ( 2612 PWs) bands (ev): -30.3482 -30.3482 -11.7427 -11.7427 -11.3959 -11.3959 -11.3176 -11.3176 1.8321 1.8321 2.0226 2.0226 2.2943 2.2943 2.3458 2.3458 3.2102 3.2102 3.8077 3.8077 3.9845 3.9845 4.0997 4.0997 4.4920 4.4920 4.5495 4.5495 4.7129 4.7129 10.3083 10.3083 10.4646 10.4646 11.2623 11.2623 12.0078 12.0078 13.5127 13.5127 13.5566 13.5566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5874 ( 2612 PWs) bands (ev): -30.3429 -30.3429 -11.7739 -11.7739 -11.4201 -11.4201 -11.3101 -11.3101 1.8568 1.8568 2.0230 2.0230 2.2755 2.2755 2.3005 2.3005 3.2804 3.2804 3.9015 3.9015 3.9334 3.9334 4.1444 4.1444 4.4292 4.4292 4.7238 4.7238 5.6188 5.6188 8.6395 8.6395 10.7557 10.7557 11.5834 11.5834 12.7931 12.7931 13.1726 13.1726 13.2223 13.2223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 2631 PWs) bands (ev): -30.3574 -30.3574 -11.7040 -11.7040 -11.3362 -11.3362 -11.3316 -11.3316 1.9073 1.9073 1.9909 1.9909 2.2222 2.2222 2.3948 2.3948 2.9153 2.9153 3.6309 3.6309 3.9748 3.9748 4.1167 4.1167 4.3081 4.3081 4.4039 4.4039 4.6199 4.6199 8.6146 8.6146 10.3361 10.3361 11.6557 11.6557 12.9724 12.9724 14.4062 14.4062 14.7679 14.7680 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1958 ( 2632 PWs) bands (ev): -30.3544 -30.3544 -11.7139 -11.7139 -11.3560 -11.3560 -11.3293 -11.3293 1.9183 1.9183 1.9923 1.9923 2.2162 2.2162 2.3861 2.3861 3.0888 3.0888 3.6553 3.6553 4.0067 4.0067 4.0945 4.0945 4.3696 4.3696 4.4237 4.4237 4.5995 4.5995 8.7731 8.7731 10.5513 10.5513 11.6713 11.6713 13.2430 13.2430 13.5667 13.5667 14.1458 14.1458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3916 ( 2617 PWs) bands (ev): -30.3478 -30.3478 -11.7433 -11.7433 -11.3963 -11.3963 -11.3200 -11.3200 1.9377 1.9377 1.9959 1.9959 2.2002 2.2002 2.3476 2.3476 3.3272 3.3272 3.7236 3.7236 4.0543 4.0543 4.1303 4.1303 4.4529 4.4529 4.5804 4.5804 4.7979 4.7979 9.2158 9.2158 10.6332 10.6332 11.0632 11.0632 13.1494 13.1494 13.4837 13.4837 13.8154 13.8154 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 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.5874 ( 2626 PWs) bands (ev): -30.3425 -30.3425 -11.7744 -11.7744 -11.4205 -11.4205 -11.3124 -11.3124 1.9492 1.9492 1.9991 1.9991 2.1845 2.1845 2.3036 2.3036 3.3821 3.3821 3.7188 3.7188 4.0786 4.0786 4.1667 4.1667 4.4319 4.4319 4.7255 4.7255 5.7107 5.7107 8.7894 8.7894 9.9491 9.9491 11.3936 11.3936 13.1450 13.1450 13.1764 13.1764 14.2767 14.2767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 2627 PWs) bands (ev): -30.3566 -30.3566 -11.7056 -11.7056 -11.3433 -11.3433 -11.3295 -11.3295 1.8555 1.8555 1.9324 1.9324 2.2478 2.2478 2.3885 2.3885 3.2741 3.2741 3.7137 3.7137 4.0450 4.0450 4.1699 4.1699 4.3291 4.3291 4.5481 4.5481 4.6740 4.6740 6.9911 6.9911 10.4240 10.4240 11.3038 11.3038 13.3529 13.3529 14.1469 14.1469 14.3290 14.3290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1958 ( 2631 PWs) bands (ev): -30.3536 -30.3536 -11.7153 -11.7153 -11.3582 -11.3582 -11.3319 -11.3319 1.8587 1.8587 1.9364 1.9364 2.2441 2.2441 2.3815 2.3815 3.3658 3.3658 3.7176 3.7176 4.0812 4.0812 4.1756 4.1756 4.4206 4.4206 4.5605 4.5605 4.6995 4.6995 7.1622 7.1622 10.6837 10.6837 11.5433 11.5433 13.2025 13.2025 13.7759 13.7759 14.0922 14.0922 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.3916 ( 2627 PWs) bands (ev): -30.3470 -30.3470 -11.7444 -11.7444 -11.3974 -11.3974 -11.3235 -11.3235 1.8664 1.8664 1.9436 1.9436 2.2302 2.2302 2.3455 2.3455 3.4556 3.4556 3.6881 3.6881 4.1334 4.1334 4.2593 4.2593 4.5240 4.5240 4.6086 4.6086 5.1519 5.1519 7.7038 7.7038 11.0678 11.0678 11.3428 11.3428 12.6285 12.6285 13.5506 13.5506 13.9168 13.9168 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.5874 ( 2623 PWs) bands (ev): -30.3417 -30.3417 -11.7752 -11.7752 -11.4213 -11.4213 -11.3159 -11.3159 1.8726 1.8726 1.9479 1.9479 2.2124 2.2124 2.3033 2.3033 3.4653 3.4653 3.6539 3.6539 4.1362 4.1362 4.2981 4.2981 4.5182 4.5182 4.7270 4.7270 6.0992 6.0992 8.3781 8.3781 9.5102 9.5102 11.7680 11.7680 12.6717 12.6717 13.1442 13.1442 13.9776 13.9776 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 2644 PWs) bands (ev): -30.3562 -30.3562 -11.7064 -11.7064 -11.3465 -11.3465 -11.3284 -11.3284 1.7394 1.7394 1.9020 1.9020 2.3107 2.3107 2.3751 2.3751 3.4104 3.4104 3.7106 3.7106 4.1328 4.1328 4.2089 4.2089 4.4906 4.4906 4.5281 4.5281 5.5286 5.5286 5.5391 5.5391 10.5056 10.5056 11.0857 11.0857 13.1334 13.1334 13.9158 13.9158 14.1845 14.1846 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1958 ( 2636 PWs) bands (ev): -30.3533 -30.3533 -11.7160 -11.7160 -11.3597 -11.3597 -11.3325 -11.3325 1.7449 1.7449 1.9057 1.9057 2.3114 2.3114 2.3710 2.3710 3.4489 3.4489 3.6894 3.6894 4.1761 4.1761 4.2374 4.2374 4.4747 4.4747 4.5413 4.5413 5.6371 5.6371 5.7959 5.7959 10.7576 10.7576 11.3976 11.3976 12.9315 12.9315 13.6692 13.6692 14.0040 14.0041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3916 ( 2626 PWs) bands (ev): -30.3467 -30.3467 -11.7449 -11.7449 -11.3980 -11.3980 -11.3247 -11.3247 1.7569 1.7569 1.9137 1.9137 2.2988 2.2988 2.3369 2.3369 3.4817 3.4817 3.6422 3.6422 4.2551 4.2551 4.2825 4.2825 4.5025 4.5025 4.6365 4.6365 6.0935 6.0935 6.4724 6.4724 11.3540 11.3540 11.4615 11.4615 12.2357 12.2357 13.4043 13.4043 13.9967 13.9969 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5874 ( 2628 PWs) bands (ev): -30.3414 -30.3414 -11.7755 -11.7755 -11.4218 -11.4218 -11.3172 -11.3172 1.7659 1.7659 1.9196 1.9196 2.2797 2.2797 2.2899 2.2899 3.4823 3.4823 3.6048 3.6048 4.2588 4.2588 4.2789 4.2789 4.5955 4.5955 4.7465 4.7465 6.9398 6.9398 7.2721 7.2721 9.8217 9.8217 11.7116 11.7116 12.4214 12.4214 13.2903 13.2903 13.5943 13.5943 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 2640 PWs) bands (ev): -30.3568 -30.3568 -11.7052 -11.7052 -11.3406 -11.3406 -11.3310 -11.3310 1.8938 1.8938 1.9569 1.9569 2.2044 2.2044 2.3958 2.3958 3.1578 3.1578 3.7478 3.7478 3.9726 3.9726 4.1402 4.1402 4.3054 4.3054 4.5255 4.5255 4.6450 4.6450 7.5515 7.5515 9.8795 9.8795 11.7471 11.7471 13.7625 13.7625 14.0733 14.0733 14.3612 14.3612 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1958 ( 2641 PWs) bands (ev): -30.3538 -30.3538 -11.7150 -11.7150 -11.3571 -11.3571 -11.3320 -11.3320 1.8974 1.8974 1.9600 1.9600 2.2014 2.2014 2.3894 2.3894 3.2748 3.2748 3.7384 3.7384 4.0313 4.0313 4.1549 4.1549 4.3681 4.3681 4.5223 4.5223 4.6682 4.6682 7.7362 7.7362 10.1366 10.1366 11.8636 11.8636 13.2161 13.2161 13.8987 13.8987 14.3738 14.3739 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.3916 ( 2629 PWs) bands (ev): -30.3472 -30.3472 -11.7441 -11.7441 -11.3969 -11.3969 -11.3229 -11.3229 1.9050 1.9050 1.9662 1.9662 2.1885 2.1885 2.3533 2.3533 3.4036 3.4036 3.7149 3.7149 4.0919 4.0919 4.2558 4.2558 4.4895 4.4895 4.5806 4.5806 5.0350 5.0350 8.2659 8.2659 10.6839 10.6839 11.0124 11.0124 12.9797 12.9797 13.4011 13.4011 14.5391 14.5391 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 0.0674 0.0674 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.5874 ( 2633 PWs) bands (ev): -30.3419 -30.3419 -11.7750 -11.7750 -11.4209 -11.4209 -11.3153 -11.3153 1.9107 1.9107 1.9697 1.9697 2.1729 2.1729 2.3094 2.3094 3.4250 3.4250 3.6894 3.6894 4.0928 4.0928 4.2928 4.2928 4.4885 4.4885 4.7241 4.7241 5.9627 5.9627 8.8258 8.8258 9.3936 9.3936 11.3067 11.3067 12.7274 12.7274 13.2916 13.2916 14.3702 14.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 2637 PWs) bands (ev): -30.3562 -30.3562 -11.7060 -11.7060 -11.3439 -11.3439 -11.3309 -11.3309 1.7727 1.7727 1.8458 1.8458 2.2745 2.2745 2.3969 2.3969 3.2661 3.2661 3.8114 3.8114 4.1160 4.1160 4.2716 4.2716 4.4145 4.4145 4.6810 4.6810 5.0541 5.0541 6.3337 6.3337 9.2741 9.2741 11.9127 11.9127 13.3879 13.3879 13.8476 13.8476 14.2480 14.2480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1958 ( 2640 PWs) bands (ev): -30.3533 -30.3533 -11.7157 -11.7157 -11.3579 -11.3579 -11.3342 -11.3342 1.7773 1.7773 1.8508 1.8508 2.2731 2.2731 2.3938 2.3938 3.3119 3.3119 3.7782 3.7782 4.1544 4.1544 4.3046 4.3046 4.4320 4.4320 4.6806 4.6806 5.2052 5.2052 6.5164 6.5164 9.5809 9.5809 12.0989 12.0989 13.2990 13.2990 13.6967 13.6967 13.8302 13.8302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.3916 ( 2644 PWs) bands (ev): -30.3467 -30.3467 -11.7447 -11.7447 -11.3972 -11.3972 -11.3255 -11.3255 1.7879 1.7879 1.8609 1.8609 2.2593 2.2593 2.3611 2.3611 3.3673 3.3673 3.7057 3.7057 4.2045 4.2045 4.3674 4.3674 4.5413 4.5413 4.6920 4.6920 5.7579 5.7579 7.0914 7.0914 10.3221 10.3221 11.5550 11.5550 12.6662 12.6662 13.2988 13.2988 13.8404 13.8404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.5874 ( 2639 PWs) bands (ev): -30.3414 -30.3414 -11.7754 -11.7754 -11.4211 -11.4211 -11.3177 -11.3177 1.7961 1.7961 1.8682 1.8682 2.2393 2.2393 2.3172 2.3172 3.3810 3.3810 3.6542 3.6542 4.1941 4.1941 4.4093 4.4093 4.6339 4.6339 4.7454 4.7454 6.6541 6.6541 7.8668 7.8668 9.9178 9.9178 11.0085 11.0085 11.8671 11.8671 13.3673 13.3673 14.0232 14.0232 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 0.0873 0.0873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 2622 PWs) bands (ev): -30.3560 -30.3560 -11.7058 -11.7058 -11.3411 -11.3411 -11.3345 -11.3345 1.7476 1.7476 1.7670 1.7670 2.2677 2.2677 2.4089 2.4089 3.1931 3.1931 3.8434 3.8434 4.1724 4.1724 4.2507 4.2507 4.4475 4.4475 4.8696 4.8696 5.7420 5.7420 5.9186 5.9186 8.3261 8.3261 12.2159 12.2159 13.4327 13.4327 13.7111 13.7111 14.4972 14.4973 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1958 ( 2655 PWs) bands (ev): -30.3531 -30.3531 -11.7157 -11.7157 -11.3562 -11.3562 -11.3368 -11.3368 1.7516 1.7516 1.7745 1.7745 2.2657 2.2657 2.4088 2.4088 3.2319 3.2319 3.8002 3.8002 4.1882 4.1882 4.3236 4.3236 4.4436 4.4436 4.8437 4.8437 5.9413 5.9413 6.0802 6.0802 8.6538 8.6538 12.4146 12.4146 13.3399 13.3399 13.5443 13.5443 14.0739 14.0740 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.3916 ( 2640 PWs) bands (ev): -30.3465 -30.3465 -11.7446 -11.7446 -11.3964 -11.3964 -11.3269 -11.3269 1.7608 1.7608 1.7898 1.7898 2.2515 2.2515 2.3784 2.3784 3.2859 3.2859 3.7138 3.7138 4.2058 4.2058 4.4715 4.4715 4.5213 4.5213 4.8082 4.8082 6.5530 6.5530 6.6110 6.6110 9.4360 9.4360 12.1860 12.1860 12.2945 12.2945 12.9559 12.9559 13.9618 13.9619 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.5874 ( 2655 PWs) bands (ev): -30.3412 -30.3412 -11.7754 -11.7754 -11.4205 -11.4205 -11.3189 -11.3189 1.7680 1.7680 1.8010 1.8010 2.2327 2.2327 2.3326 2.3326 3.3065 3.3065 3.6485 3.6485 4.1932 4.1932 4.5279 4.5279 4.6863 4.6863 4.7941 4.7941 7.4283 7.4283 7.4298 7.4298 10.0440 10.0440 10.6849 10.6849 10.9447 10.9447 13.4881 13.4881 14.1276 14.1276 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 0.9126 0.9126 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1958 ( 2632 PWs) bands (ev): -30.3544 -30.3544 -11.7139 -11.7139 -11.3560 -11.3560 -11.3293 -11.3293 1.9183 1.9183 1.9927 1.9927 2.2174 2.2174 2.3867 2.3867 3.0876 3.0876 3.6470 3.6470 3.9897 3.9897 4.1209 4.1209 4.3536 4.3536 4.4286 4.4286 4.6082 4.6082 8.8081 8.8081 10.4908 10.4908 11.7403 11.7403 12.8800 12.8800 13.8645 13.8645 14.2360 14.2360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3916 ( 2617 PWs) bands (ev): -30.3478 -30.3478 -11.7433 -11.7433 -11.3963 -11.3963 -11.3200 -11.3200 1.9377 1.9377 1.9962 1.9962 2.2018 2.2018 2.3485 2.3485 3.3277 3.3277 3.7062 3.7062 4.0627 4.0627 4.1346 4.1346 4.4338 4.4338 4.5765 4.5765 4.8241 4.8241 9.2887 9.2887 10.5977 10.5977 10.9371 10.9371 13.1211 13.1211 13.6278 13.6278 13.8128 13.8128 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 0.9481 0.9481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.5874 ( 2626 PWs) bands (ev): -30.3425 -30.3425 -11.7744 -11.7744 -11.4205 -11.4205 -11.3124 -11.3124 1.9492 1.9492 1.9991 1.9991 2.1854 2.1854 2.3040 2.3040 3.3826 3.3826 3.7109 3.7109 4.0892 4.0892 4.1618 4.1618 4.4275 4.4275 4.7243 4.7243 5.7200 5.7200 8.8022 8.8022 9.9545 9.9545 11.3185 11.3185 13.1041 13.1041 13.2433 13.2433 14.3576 14.3576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1958 ( 2631 PWs) bands (ev): -30.3536 -30.3536 -11.7153 -11.7153 -11.3582 -11.3582 -11.3320 -11.3320 1.8592 1.8592 1.9360 1.9360 2.2472 2.2472 2.3842 2.3842 3.3698 3.3698 3.6787 3.6787 4.1304 4.1304 4.1833 4.1833 4.3455 4.3455 4.5283 4.5283 4.7740 4.7740 7.2068 7.2068 10.6170 10.6170 11.6270 11.6270 12.6797 12.6797 14.1268 14.1268 14.2628 14.2628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3916 ( 2627 PWs) bands (ev): -30.3470 -30.3470 -11.7444 -11.7444 -11.3974 -11.3974 -11.3235 -11.3235 1.8668 1.8668 1.9436 1.9436 2.2325 2.2325 2.3506 2.3506 3.4628 3.4628 3.6489 3.6489 4.1791 4.1791 4.2860 4.2860 4.4120 4.4120 4.5939 4.5939 5.2358 5.2358 7.7775 7.7775 10.9873 10.9873 11.1443 11.1443 12.4948 12.4948 13.7678 13.7678 14.2748 14.2749 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 0.3127 0.3127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5874 ( 2623 PWs) bands (ev): -30.3417 -30.3417 -11.7752 -11.7752 -11.4213 -11.4213 -11.3159 -11.3159 1.8726 1.8726 1.9482 1.9482 2.2125 2.2125 2.3065 2.3065 3.4678 3.4678 3.6386 3.6386 4.1536 4.1536 4.3046 4.3046 4.4854 4.4854 4.7220 4.7220 6.1354 6.1354 8.4747 8.4747 9.3766 9.3766 11.6531 11.6531 12.6043 12.6043 13.2984 13.2984 14.3200 14.3201 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.1958 ( 2640 PWs) bands (ev): -30.3533 -30.3533 -11.7157 -11.7157 -11.3579 -11.3579 -11.3342 -11.3342 1.7779 1.7779 1.8504 1.8504 2.2734 2.2734 2.3950 2.3950 3.3126 3.3126 3.7681 3.7681 4.1645 4.1645 4.3221 4.3221 4.4141 4.4141 4.6601 4.6601 5.2170 5.2170 6.5379 6.5379 9.5656 9.5656 12.1105 12.1105 13.0596 13.0596 13.8048 13.8048 13.9799 13.9800 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.3916 ( 2644 PWs) bands (ev): -30.3467 -30.3467 -11.7447 -11.7447 -11.3972 -11.3972 -11.3255 -11.3255 1.7885 1.7885 1.8607 1.8607 2.2589 2.2589 2.3635 2.3635 3.3674 3.3674 3.6991 3.6991 4.2081 4.2081 4.3896 4.3896 4.5212 4.5212 4.6686 4.6686 5.7799 5.7799 7.1192 7.1192 10.2747 10.2747 11.5081 11.5081 12.5909 12.5909 13.4215 13.4215 13.9732 13.9732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667 0.4811-0.5874 ( 2639 PWs) bands (ev): -30.3414 -30.3414 -11.7754 -11.7754 -11.4211 -11.4211 -11.3177 -11.3177 1.7963 1.7963 1.8682 1.8682 2.2386 2.2386 2.3187 2.3187 3.3808 3.3808 3.6520 3.6520 4.1956 4.1956 4.4170 4.4170 4.6219 4.6219 4.7413 4.7413 6.6671 6.6671 7.8945 7.8945 9.8434 9.8434 11.0195 11.0195 11.8700 11.8700 13.4089 13.4089 14.0740 14.0740 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 0.0410 0.0410 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.9766 ev ! total energy = -274.40234808 Ry Harris-Foulkes estimate = -274.40234808 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -56.16213499 Ry hartree contribution = 53.04656024 Ry xc contribution = -76.30731044 Ry ewald contribution = -194.97933859 Ry smearing contrib. (-TS) = -0.00012430 Ry convergence has been achieved in 9 iterations Writing output data file CaHg2.save init_run : 0.96s CPU 1.10s WALL ( 1 calls) electrons : 30.94s CPU 32.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.67s CPU 0.73s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 26.32s CPU 27.66s WALL ( 10 calls) sum_band : 3.90s CPU 3.95s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.05s CPU 0.05s WALL ( 10 calls) newd : 0.69s CPU 0.71s WALL ( 10 calls) mix_rho : 0.02s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.05s CPU 0.06s WALL ( 777 calls) cegterg : 25.38s CPU 25.93s WALL ( 370 calls) Called by sum_band: sum_band:bec : 1.12s CPU 1.12s WALL ( 370 calls) addusdens : 0.55s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 12.62s CPU 13.15s WALL ( 2245 calls) s_psi : 0.95s CPU 0.85s WALL ( 2245 calls) g_psi : 0.05s CPU 0.04s WALL ( 1838 calls) cdiaghg : 10.07s CPU 10.29s WALL ( 2171 calls) cegterg:over : 0.82s CPU 0.78s WALL ( 1838 calls) cegterg:upda : 0.62s CPU 0.58s WALL ( 1838 calls) cegterg:last : 0.22s CPU 0.25s WALL ( 430 calls) cdiaghg:chol : 0.54s CPU 0.55s WALL ( 2171 calls) cdiaghg:inve : 0.26s CPU 0.31s WALL ( 2171 calls) cdiaghg:para : 0.63s CPU 0.60s WALL ( 4342 calls) Called by h_psi: h_psi:vloc : 10.78s CPU 11.23s WALL ( 2245 calls) h_psi:vnl : 1.80s CPU 1.89s WALL ( 2245 calls) add_vuspsi : 1.00s CPU 1.02s WALL ( 2245 calls) General routines calbec : 1.00s CPU 1.07s WALL ( 2615 calls) fft : 0.08s CPU 0.10s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 11.14s CPU 11.61s WALL ( 238300 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 5.11s CPU 5.55s WALL ( 238684 calls) PWSCF : 34.77s CPU 39.08s WALL This run was terminated on: 16:40: 6 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=