Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:20:58 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 73 30 8 3597 953 140 Max 74 31 9 3604 981 147 Sum 5317 2221 613 259345 69491 10249 bravais-lattice index = 14 lattice parameter (alat) = 13.3528 a.u. unit-cell volume = 1703.1647 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 433.0000 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)= 13.352804 celldm(2)= 1.000000 celldm(3)= 0.826054 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 0.826054 ) 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 1.210574 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc 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 1277 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 S 6.00 32.06500 S( 1.00) Tl 13.00 204.38330 Tl( 1.00) Pt 10.00 195.08400 Pt( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3026435), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6052871), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.3026435), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.6052871), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.3026435), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.6052871), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.3026435), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.6052871), wk = 0.0937500 k( 13) = ( 0.0000000 0.2886751 -0.3026435), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 k( 13) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 Dense grid: 259345 G-vectors FFT dimensions: ( 90, 90, 75) Smooth grid: 69491 G-vectors FFT dimensions: ( 60, 60, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.49 Mb ( 264, 122) NL pseudopotentials 0.82 Mb ( 132, 408) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3604) G-vector shells 0.01 Mb ( 1687) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.97 Mb ( 264, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.52 Mb ( 408, 2, 122) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 101.99515, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 65.4 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 = 9.81E-04, avg # of iterations = 2.2 total cpu time spent up to now is 20.2 secs total energy = -619.08714206 Ry Harris-Foulkes estimate = -619.83080540 Ry estimated scf accuracy < 1.01476631 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.2 secs total energy = -618.84130046 Ry Harris-Foulkes estimate = -620.30383466 Ry estimated scf accuracy < 4.92780606 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 5.1 negative rho (up, down): 3.256E-04 0.000E+00 total cpu time spent up to now is 40.8 secs total energy = -585.83806926 Ry Harris-Foulkes estimate = -665.10911037 Ry estimated scf accuracy < 54408.95290253 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-04, avg # of iterations = 5.9 total cpu time spent up to now is 49.4 secs total energy = -619.48424712 Ry Harris-Foulkes estimate = -619.27581655 Ry estimated scf accuracy < 0.15439697 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 4.2 total cpu time spent up to now is 57.6 secs total energy = -619.59279422 Ry Harris-Foulkes estimate = -619.51892636 Ry estimated scf accuracy < 0.21490439 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 63.3 secs total energy = -619.60541357 Ry Harris-Foulkes estimate = -619.60226592 Ry estimated scf accuracy < 0.19907268 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 69.1 secs total energy = -619.60861474 Ry Harris-Foulkes estimate = -619.60816064 Ry estimated scf accuracy < 0.16427428 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 74.8 secs total energy = -619.60861214 Ry Harris-Foulkes estimate = -619.60880789 Ry estimated scf accuracy < 0.14913000 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 80.5 secs total energy = -619.60844466 Ry Harris-Foulkes estimate = -619.60867245 Ry estimated scf accuracy < 0.12898208 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-04, avg # of iterations = 1.0 total cpu time spent up to now is 86.1 secs total energy = -619.60830028 Ry Harris-Foulkes estimate = -619.60847265 Ry estimated scf accuracy < 0.10928071 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-04, avg # of iterations = 1.0 total cpu time spent up to now is 91.8 secs total energy = -619.60812283 Ry Harris-Foulkes estimate = -619.60831529 Ry estimated scf accuracy < 0.09341922 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-05, avg # of iterations = 1.0 total cpu time spent up to now is 97.5 secs total energy = -619.60657259 Ry Harris-Foulkes estimate = -619.60813681 Ry estimated scf accuracy < 0.07604045 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-05, avg # of iterations = 1.2 total cpu time spent up to now is 103.3 secs total energy = -619.60732350 Ry Harris-Foulkes estimate = -619.60733313 Ry estimated scf accuracy < 0.00009941 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-08, avg # of iterations = 6.6 total cpu time spent up to now is 112.3 secs total energy = -619.60735129 Ry Harris-Foulkes estimate = -619.60735100 Ry estimated scf accuracy < 0.00000403 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-09, avg # of iterations = 3.1 total cpu time spent up to now is 120.0 secs total energy = -619.60735193 Ry Harris-Foulkes estimate = -619.60735198 Ry estimated scf accuracy < 0.00000125 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-09, avg # of iterations = 2.0 total cpu time spent up to now is 126.1 secs total energy = -619.60735201 Ry Harris-Foulkes estimate = -619.60735203 Ry estimated scf accuracy < 0.00000025 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-10, avg # of iterations = 2.8 total cpu time spent up to now is 132.7 secs total energy = -619.60735204 Ry Harris-Foulkes estimate = -619.60735204 Ry estimated scf accuracy < 0.00000004 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-11, avg # of iterations = 3.1 total cpu time spent up to now is 140.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8777 PWs) bands (ev): -5.6454 -5.6454 -4.2279 -4.2279 -4.2270 -4.2270 -3.9087 -3.9087 -3.8959 -3.8959 -3.6566 -3.6566 -2.8598 -2.8598 -2.8581 -2.8581 -2.8049 -2.8049 -2.7939 -2.7939 -0.7436 -0.7436 -0.7292 -0.7292 -0.6916 -0.6916 -0.6859 -0.6859 -0.6579 -0.6579 -0.6199 -0.6199 1.4042 1.4042 2.1655 2.1655 2.1842 2.1842 2.8041 2.8041 2.9364 2.9364 3.0391 3.0391 3.2599 3.2599 3.4653 3.4653 3.5350 3.5350 4.1181 4.1181 4.2150 4.2150 4.7852 4.7852 4.9886 4.9886 5.2531 5.2531 5.5065 5.5065 5.5087 5.5087 5.7835 5.7835 5.9446 5.9446 6.0829 6.0829 6.1100 6.1100 6.2696 6.2696 6.3400 6.3400 6.4506 6.4506 6.4521 6.4521 6.6792 6.6792 6.7427 6.7427 7.0056 7.0056 7.1472 7.1472 7.1832 7.1832 7.2451 7.2451 7.2967 7.2967 7.3780 7.3780 7.7453 7.7453 8.3446 8.3446 8.4203 8.4203 10.7981 10.7981 10.9960 10.9960 11.6679 11.6679 11.7687 11.7687 11.8154 11.8154 11.8896 11.8896 12.0491 12.0491 12.7909 12.7909 13.1841 13.1841 13.5661 13.5661 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3026 ( 8664 PWs) bands (ev): -5.5983 -5.5983 -4.2557 -4.2557 -4.2546 -4.2546 -3.8769 -3.8769 -3.8732 -3.8732 -3.7225 -3.7225 -2.8512 -2.8512 -2.8387 -2.8387 -2.8130 -2.8130 -2.8113 -2.8113 -0.7343 -0.7343 -0.7177 -0.7177 -0.6831 -0.6831 -0.6741 -0.6741 -0.6711 -0.6711 -0.6347 -0.6347 1.5642 1.5642 2.1409 2.1409 2.1668 2.1668 2.8910 2.8910 2.9463 2.9463 2.9520 2.9520 3.0957 3.0957 3.2617 3.2617 3.9547 3.9547 4.0958 4.0958 4.1802 4.1802 4.5377 4.5377 4.7014 4.7014 4.7555 4.7555 5.4779 5.4779 5.5933 5.5933 5.8152 5.8152 5.9195 5.9195 6.0956 6.0956 6.1674 6.1674 6.2901 6.2901 6.4539 6.4539 6.4569 6.4569 6.6415 6.6415 6.6595 6.6595 6.8128 6.8128 7.0786 7.0786 7.0860 7.0860 7.2314 7.2314 7.2717 7.2717 7.4169 7.4169 7.7436 7.7436 7.7522 7.7522 8.3324 8.3324 9.1558 9.1558 10.4830 10.4830 11.0389 11.0389 11.1304 11.1304 11.7190 11.7190 11.7550 11.7550 11.8871 11.8871 12.5701 12.5701 12.8827 12.8827 13.0524 13.0524 13.3824 13.3824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6053 ( 8676 PWs) bands (ev): -5.5475 -5.5475 -4.2803 -4.2803 -4.2783 -4.2783 -3.8538 -3.8538 -3.8492 -3.8492 -3.7937 -3.7937 -2.8398 -2.8398 -2.8343 -2.8343 -2.8295 -2.8295 -2.8056 -2.8056 -0.7272 -0.7272 -0.7267 -0.7267 -0.6731 -0.6731 -0.6612 -0.6612 -0.6596 -0.6596 -0.6511 -0.6511 1.7252 1.7252 2.1141 2.1141 2.1485 2.1485 2.8807 2.8807 2.9555 2.9555 3.0278 3.0278 3.1083 3.1083 3.2458 3.2458 3.7671 3.7671 4.1337 4.1337 4.2216 4.2216 4.2728 4.2728 4.3659 4.3659 4.4304 4.4304 5.4778 5.4778 5.6240 5.6240 5.7940 5.7940 5.9108 5.9108 6.1281 6.1281 6.2191 6.2191 6.2706 6.2706 6.4950 6.4950 6.6108 6.6108 6.8587 6.8587 6.9265 6.9265 6.9885 6.9885 7.1126 7.1126 7.1484 7.1484 7.2747 7.2747 7.3186 7.3186 7.5193 7.5193 7.7651 7.7651 7.9253 7.9253 8.2972 8.2972 8.9368 8.9368 10.7592 10.7592 11.1729 11.1729 11.2751 11.2751 11.6190 11.6190 11.7470 11.7470 11.8973 11.8973 12.0734 12.0734 12.1198 12.1198 13.3307 13.3307 14.0200 14.0203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 8689 PWs) bands (ev): -5.4683 -5.4683 -4.3983 -4.3983 -4.2335 -4.2335 -3.9894 -3.9894 -3.8953 -3.8953 -3.6963 -3.6963 -2.8591 -2.8591 -2.8510 -2.8510 -2.8172 -2.8172 -2.8006 -2.8006 -0.7368 -0.7368 -0.7237 -0.7237 -0.6948 -0.6948 -0.6809 -0.6809 -0.6693 -0.6693 -0.6350 -0.6350 1.7402 1.7402 2.3320 2.3320 2.4270 2.4270 2.8080 2.8080 3.0272 3.0272 3.0974 3.0974 3.2457 3.2457 3.3931 3.3931 3.5938 3.5938 4.1050 4.1050 4.2422 4.2422 4.4492 4.4492 4.7173 4.7173 4.8129 4.8129 5.0296 5.0296 5.1660 5.1660 5.5201 5.5201 5.6314 5.6314 5.9325 5.9325 5.9749 5.9749 6.3070 6.3070 6.4589 6.4589 6.5364 6.5364 6.6988 6.6988 6.7939 6.7939 6.9456 6.9456 7.0429 7.0429 7.1525 7.1525 7.3613 7.3613 7.5340 7.5340 7.6548 7.6548 7.8872 7.8872 8.1616 8.1616 8.5391 8.5391 8.9148 8.9148 10.3360 10.3360 10.7860 10.7860 11.0449 11.0449 11.2187 11.2187 11.6200 11.6200 11.8577 11.8577 12.1845 12.1845 12.5990 12.5990 13.0769 13.0769 13.3417 13.3417 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.3026 ( 8666 PWs) bands (ev): -5.4251 -5.4251 -4.3704 -4.3704 -4.2599 -4.2599 -4.0150 -4.0150 -3.8714 -3.8714 -3.7533 -3.7533 -2.8552 -2.8552 -2.8374 -2.8374 -2.8222 -2.8222 -2.8088 -2.8088 -0.7324 -0.7324 -0.7169 -0.7169 -0.6854 -0.6854 -0.6765 -0.6765 -0.6719 -0.6719 -0.6407 -0.6407 1.8837 1.8837 2.1964 2.1964 2.4055 2.4055 2.6579 2.6579 3.0355 3.0355 3.1292 3.1292 3.2414 3.2414 3.3701 3.3701 3.7017 3.7017 3.9792 3.9792 4.0568 4.0568 4.3700 4.3700 4.6905 4.6905 4.9395 4.9395 5.0558 5.0558 5.3147 5.3147 5.5114 5.5114 5.6485 5.6485 5.8468 5.8468 6.0129 6.0129 6.3168 6.3168 6.3756 6.3756 6.5374 6.5374 6.7679 6.7679 6.8709 6.8709 6.9785 6.9785 7.0472 7.0472 7.1605 7.1605 7.4282 7.4282 7.5646 7.5646 7.7951 7.7951 7.9431 7.9431 8.2853 8.2853 8.4740 8.4740 8.8366 8.8366 10.4926 10.4926 10.7442 10.7442 11.2072 11.2072 11.2905 11.2905 11.4642 11.4642 11.6052 11.6052 12.0299 12.0299 12.7847 12.7847 13.1011 13.1011 13.6079 13.6079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.6053 ( 8692 PWs) bands (ev): -5.3769 -5.3769 -4.3887 -4.3887 -4.2498 -4.2498 -3.9837 -3.9837 -3.8910 -3.8910 -3.8188 -3.8188 -2.8472 -2.8472 -2.8366 -2.8366 -2.8259 -2.8259 -2.8095 -2.8095 -0.7259 -0.7259 -0.7169 -0.7169 -0.6854 -0.6854 -0.6712 -0.6712 -0.6556 -0.6556 -0.6517 -0.6517 1.9789 1.9789 2.0943 2.0943 2.3938 2.3938 2.6569 2.6569 2.9647 2.9647 3.0680 3.0680 3.1984 3.1984 3.5847 3.5847 3.6643 3.6643 3.9317 3.9317 4.0331 4.0331 4.1853 4.1853 4.5368 4.5368 4.9660 4.9660 5.1132 5.1132 5.3299 5.3299 5.4797 5.4797 5.6744 5.6744 5.8758 5.8758 6.0166 6.0166 6.2671 6.2671 6.3562 6.3562 6.5949 6.5949 6.7747 6.7747 6.8783 6.8783 7.0251 7.0251 7.2234 7.2234 7.3441 7.3441 7.4936 7.4936 7.7271 7.7271 7.8025 7.8025 7.9425 7.9425 8.2316 8.2316 8.4181 8.4181 9.0196 9.0196 10.1442 10.1442 10.7749 10.7749 10.9955 10.9955 11.3268 11.3268 11.4856 11.4856 11.7371 11.7371 12.3209 12.3209 12.5586 12.5586 13.1955 13.1955 13.7716 13.7716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 8654 PWs) bands (ev): -5.1021 -5.1021 -4.8285 -4.8285 -4.2400 -4.2400 -3.9914 -3.9914 -3.8889 -3.8889 -3.7422 -3.7422 -2.8578 -2.8578 -2.8459 -2.8459 -2.8248 -2.8248 -2.8092 -2.8092 -0.7340 -0.7340 -0.7193 -0.7193 -0.6944 -0.6944 -0.6793 -0.6793 -0.6729 -0.6729 -0.6520 -0.6520 2.1330 2.1330 2.5645 2.5645 2.6717 2.6717 2.8171 2.8171 3.1131 3.1131 3.1857 3.1857 3.4177 3.4177 3.6111 3.6111 3.6851 3.6851 3.7513 3.7513 3.8651 3.8651 4.0669 4.0669 4.4153 4.4153 4.5278 4.5278 4.6029 4.6029 4.8669 4.8669 5.3693 5.3693 5.5057 5.5057 5.8719 5.8719 5.9093 5.9093 6.2612 6.2612 6.5506 6.5506 6.5551 6.5551 6.7322 6.7322 6.9233 6.9233 7.1754 7.1754 7.1823 7.1823 7.4366 7.4366 7.5722 7.5722 7.8210 7.8210 8.1646 8.1646 8.2917 8.2917 8.3190 8.3190 8.5147 8.5147 9.2312 9.2312 10.0143 10.0143 10.4827 10.4827 10.7482 10.7482 10.9388 10.9388 11.2950 11.2950 11.4639 11.4639 11.9733 11.9733 12.8482 12.8482 12.8733 12.8733 13.2955 13.2955 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.3026 ( 8684 PWs) bands (ev): -5.0688 -5.0688 -4.7929 -4.7929 -4.2271 -4.2271 -4.0054 -4.0054 -3.9115 -3.9115 -3.7951 -3.7951 -2.8519 -2.8519 -2.8458 -2.8458 -2.8234 -2.8234 -2.8114 -2.8114 -0.7301 -0.7301 -0.7086 -0.7086 -0.7012 -0.7012 -0.6790 -0.6790 -0.6643 -0.6643 -0.6500 -0.6500 2.0980 2.0980 2.2275 2.2275 2.7328 2.7328 2.8674 2.8674 2.9761 2.9761 3.2675 3.2675 3.4195 3.4195 3.5752 3.5752 3.6597 3.6597 3.7777 3.7777 3.9677 3.9677 4.2078 4.2078 4.3647 4.3647 4.5374 4.5374 4.7294 4.7294 4.9197 4.9197 5.4042 5.4042 5.5177 5.5177 5.8435 5.8435 5.9079 5.9079 6.2235 6.2235 6.4431 6.4431 6.5998 6.5998 6.8258 6.8258 6.9148 6.9148 7.2080 7.2080 7.2849 7.2849 7.3939 7.3939 7.5979 7.5979 7.9037 7.9037 8.1072 8.1072 8.2803 8.2803 8.3782 8.3782 8.4479 8.4479 8.8486 8.8486 10.1951 10.1951 10.5084 10.5084 10.7856 10.7856 10.9988 10.9988 11.2379 11.2379 11.5947 11.5947 12.0432 12.0432 12.4631 12.4631 12.8713 12.8713 13.5121 13.5121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.6053 ( 8692 PWs) bands (ev): -5.0326 -5.0326 -4.7550 -4.7550 -4.2123 -4.2123 -4.0207 -4.0207 -3.9349 -3.9349 -3.8528 -3.8528 -2.8493 -2.8493 -2.8457 -2.8457 -2.8182 -2.8182 -2.8145 -2.8145 -0.7196 -0.7196 -0.7167 -0.7167 -0.6945 -0.6945 -0.6746 -0.6746 -0.6543 -0.6543 -0.6542 -0.6542 1.9488 1.9488 2.2482 2.2482 2.5231 2.5231 2.8109 2.8109 2.9990 2.9990 3.3270 3.3270 3.3865 3.3865 3.6055 3.6055 3.6901 3.6901 3.7667 3.7667 4.0661 4.0661 4.3415 4.3415 4.3638 4.3638 4.5302 4.5302 4.7767 4.7767 5.0141 5.0141 5.4819 5.4819 5.4898 5.4898 5.8174 5.8174 5.8886 5.8886 6.1861 6.1861 6.3612 6.3612 6.5555 6.5555 6.8398 6.8398 6.9478 6.9478 7.1710 7.1710 7.3130 7.3130 7.4332 7.4332 7.7441 7.7441 7.8734 7.8734 8.1353 8.1353 8.2503 8.2503 8.2992 8.2992 8.3646 8.3646 9.1033 9.1033 10.1370 10.1370 10.3479 10.3479 10.5999 10.5999 11.0177 11.0177 11.2248 11.2248 11.6756 11.6756 12.2898 12.2898 12.6144 12.6144 13.1225 13.1225 13.4381 13.4381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.0000 ( 8668 PWs) bands (ev): -5.1553 -5.1553 -4.5879 -4.5879 -4.5229 -4.5229 -3.9227 -3.9227 -3.8640 -3.8640 -3.7394 -3.7394 -2.8587 -2.8587 -2.8452 -2.8452 -2.8262 -2.8262 -2.8070 -2.8070 -0.7390 -0.7390 -0.7130 -0.7130 -0.6959 -0.6959 -0.6799 -0.6799 -0.6716 -0.6716 -0.6527 -0.6527 2.2319 2.2319 2.4742 2.4742 2.6693 2.6693 2.8666 2.8666 3.0574 3.0574 3.1884 3.1884 3.3215 3.3215 3.5099 3.5099 3.6467 3.6467 3.7723 3.7723 3.8876 3.8876 4.1378 4.1378 4.3985 4.3985 4.6285 4.6285 4.9189 4.9189 4.9736 4.9736 5.1588 5.1588 5.3468 5.3468 5.6922 5.6922 6.0563 6.0563 6.3024 6.3024 6.4173 6.4173 6.4717 6.4717 6.5749 6.5749 7.1822 7.1822 7.2625 7.2625 7.4183 7.4183 7.5055 7.5055 7.6079 7.6079 7.7984 7.7984 7.8876 7.8876 8.2448 8.2448 8.3072 8.3072 8.5931 8.5931 8.9963 8.9963 10.1546 10.1546 10.6010 10.6010 10.7035 10.7035 10.9644 10.9644 11.1257 11.1257 11.6402 11.6402 12.0888 12.0888 12.4418 12.4418 12.9796 12.9796 13.2254 13.2254 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330 0.3026 ( 8680 PWs) bands (ev): -5.1181 -5.1181 -4.5622 -4.5622 -4.5033 -4.5033 -3.9449 -3.9449 -3.8779 -3.8779 -3.7934 -3.7934 -2.8534 -2.8534 -2.8420 -2.8420 -2.8253 -2.8253 -2.8119 -2.8119 -0.7298 -0.7298 -0.7100 -0.7100 -0.6963 -0.6963 -0.6807 -0.6807 -0.6682 -0.6682 -0.6487 -0.6487 2.0954 2.0954 2.3711 2.3711 2.6038 2.6038 2.8206 2.8206 2.9922 2.9922 3.1834 3.1834 3.3639 3.3639 3.5028 3.5028 3.6686 3.6686 3.8973 3.8973 4.0030 4.0030 4.2083 4.2083 4.4665 4.4665 4.5923 4.5923 4.9245 4.9245 4.9914 4.9914 5.1802 5.1802 5.4105 5.4105 5.7117 5.7117 5.9964 5.9964 6.2980 6.2980 6.3353 6.3353 6.4216 6.4216 6.6037 6.6037 7.1491 7.1491 7.2860 7.2860 7.4136 7.4136 7.5981 7.5981 7.6934 7.6934 7.8262 7.8262 7.9265 7.9265 8.1621 8.1621 8.3606 8.3606 8.6589 8.6589 8.8486 8.8486 10.2924 10.2924 10.4495 10.4495 10.5058 10.5058 10.9194 10.9194 11.1654 11.1654 11.7131 11.7131 12.2911 12.2911 12.5612 12.5612 12.9514 12.9514 13.2061 13.2061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.6053 ( 8684 PWs) bands (ev): -5.0779 -5.0779 -4.5312 -4.5312 -4.4865 -4.4865 -3.9635 -3.9635 -3.8983 -3.8983 -3.8495 -3.8495 -2.8527 -2.8527 -2.8431 -2.8431 -2.8212 -2.8212 -2.8115 -2.8115 -0.7296 -0.7296 -0.7066 -0.7066 -0.6939 -0.6939 -0.6757 -0.6757 -0.6635 -0.6635 -0.6454 -0.6454 1.9803 1.9803 2.2093 2.2093 2.6250 2.6250 2.8194 2.8194 2.9425 2.9425 3.1762 3.1762 3.3070 3.3070 3.5492 3.5492 3.7113 3.7113 3.9564 3.9564 4.0484 4.0484 4.2561 4.2561 4.5300 4.5300 4.6252 4.6252 4.9591 4.9591 5.0211 5.0211 5.2280 5.2280 5.4627 5.4627 5.7238 5.7238 5.9073 5.9073 6.2044 6.2044 6.3204 6.3204 6.3728 6.3728 6.6789 6.6789 7.0483 7.0483 7.3520 7.3520 7.4654 7.4654 7.6806 7.6806 7.7542 7.7542 7.8022 7.8022 8.0004 8.0004 8.1230 8.1230 8.3159 8.3159 8.5068 8.5068 8.9547 8.9547 10.0894 10.0894 10.4458 10.4458 10.7870 10.7870 11.0157 11.0157 11.0930 11.0930 11.7280 11.7280 12.1842 12.1842 12.6206 12.6206 13.0590 13.0590 13.2985 13.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3026 ( 8666 PWs) bands (ev): -5.4236 -5.4236 -4.4139 -4.4139 -4.2208 -4.2208 -3.9623 -3.9623 -3.9163 -3.9163 -3.7569 -3.7569 -2.8554 -2.8554 -2.8352 -2.8352 -2.8270 -2.8270 -2.8072 -2.8072 -0.7346 -0.7346 -0.7151 -0.7151 -0.6896 -0.6896 -0.6759 -0.6759 -0.6691 -0.6691 -0.6407 -0.6407 1.7952 1.7952 2.3363 2.3363 2.4292 2.4292 2.6735 2.6735 2.9511 2.9511 3.0950 3.0950 3.2090 3.2090 3.3236 3.3236 3.7778 3.7778 4.0968 4.0968 4.2233 4.2233 4.3036 4.3036 4.5318 4.5318 4.9140 4.9140 5.0860 5.0860 5.2210 5.2210 5.5279 5.5279 5.6372 5.6372 5.9155 5.9155 6.0099 6.0099 6.2136 6.2136 6.3228 6.3228 6.5573 6.5573 6.7003 6.7003 6.7829 6.7829 7.0353 7.0353 7.1266 7.1266 7.3579 7.3579 7.4536 7.4536 7.6291 7.6291 7.7476 7.7476 7.8800 7.8800 8.1471 8.1471 8.5721 8.5721 8.9472 8.9472 10.4637 10.4637 10.8027 10.8027 11.0220 11.0220 11.2239 11.2239 11.4496 11.4496 11.7030 11.7030 12.2562 12.2562 12.5351 12.5351 13.0511 13.0511 13.5772 13.5772 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.5796 ev ! total energy = -619.60735204 Ry Harris-Foulkes estimate = -619.60735205 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -85.52297498 Ry hartree contribution = 120.57364406 Ry xc contribution = -189.91811327 Ry ewald contribution = -464.73990786 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file TlPt2S3.save init_run : 3.07s CPU 3.26s WALL ( 1 calls) electrons : 129.05s CPU 133.69s WALL ( 1 calls) Called by init_run: wfcinit : 2.41s CPU 2.47s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 104.58s CPU 105.71s WALL ( 19 calls) sum_band : 20.00s CPU 21.79s WALL ( 19 calls) v_of_rho : 0.28s CPU 0.28s WALL ( 19 calls) v_h : 0.02s CPU 0.03s WALL ( 19 calls) v_xc : 0.26s CPU 0.25s WALL ( 19 calls) newd : 4.02s CPU 5.75s WALL ( 19 calls) mix_rho : 0.16s CPU 0.18s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.24s WALL ( 507 calls) cegterg : 99.57s CPU 100.63s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.60s CPU 3.58s WALL ( 247 calls) addusdens : 1.95s CPU 3.57s WALL ( 19 calls) Called by *egterg: h_psi : 64.36s CPU 65.37s WALL ( 901 calls) s_psi : 8.34s CPU 8.16s WALL ( 901 calls) g_psi : 0.06s CPU 0.07s WALL ( 641 calls) cdiaghg : 20.78s CPU 20.75s WALL ( 875 calls) cegterg:over : 3.29s CPU 3.34s WALL ( 641 calls) cegterg:upda : 1.89s CPU 2.00s WALL ( 641 calls) cegterg:last : 0.88s CPU 0.92s WALL ( 247 calls) cdiaghg:chol : 0.91s CPU 0.97s WALL ( 875 calls) cdiaghg:inve : 0.72s CPU 0.69s WALL ( 875 calls) cdiaghg:para : 1.56s CPU 1.44s WALL ( 1750 calls) Called by h_psi: h_psi:vloc : 51.27s CPU 52.10s WALL ( 901 calls) h_psi:vnl : 13.01s CPU 13.16s WALL ( 901 calls) add_vuspsi : 7.11s CPU 7.18s WALL ( 901 calls) General routines calbec : 8.26s CPU 8.40s WALL ( 1148 calls) fft : 0.80s CPU 0.80s WALL ( 583 calls) ffts : 0.04s CPU 0.05s WALL ( 152 calls) fftw : 57.86s CPU 58.69s WALL ( 351720 calls) interpolate : 0.24s CPU 0.23s WALL ( 152 calls) Parallel routines fft_scatter : 37.53s CPU 38.26s WALL ( 352455 calls) PWSCF : 2m17.97s CPU 2m24.48s WALL This run was terminated on: 9:23:22 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=