Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:21:48 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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 92 38 10 4375 1156 168 Max 94 39 11 4381 1183 175 Sum 6697 2773 769 315227 84489 12275 bravais-lattice index = 14 lattice parameter (alat) = 14.9695 a.u. unit-cell volume = 2072.0766 (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)= 14.969464 celldm(2)= 1.000000 celldm(3)= 0.713274 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 0.713274 ) 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 1.401986 ) PseudoPot. # 1 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. # 2 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. # 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 Tl 13.00 204.38330 Tl( 1.00) Te 6.00 127.60000 Te( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2803972), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5607943), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2803972), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5607943), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2803972), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5607943), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2803972), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5607943), wk = 0.1500000 k( 13) = ( 0.0000000 0.2886751 -0.2803972), wk = 0.0750000 k( 14) = ( 0.0000000 0.2886751 -0.5607943), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0750000 Dense grid: 315227 G-vectors FFT dimensions: ( 100, 100, 72) Smooth grid: 84489 G-vectors FFT dimensions: ( 64, 64, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.58 Mb ( 312, 122) NL pseudopotentials 0.97 Mb ( 156, 408) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.03 Mb ( 4376) G-vector shells 0.02 Mb ( 2104) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.32 Mb ( 312, 488) Each subspace H/S matrix 0.10 Mb ( 81, 81) Each matrix 1.52 Mb ( 408, 2, 122) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 101.99403, renormalised to 102.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 9.6 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.57E-04, avg # of iterations = 3.8 total cpu time spent up to now is 33.2 secs total energy = -665.11833166 Ry Harris-Foulkes estimate = -665.32494671 Ry estimated scf accuracy < 0.36122272 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 3.0 total cpu time spent up to now is 45.6 secs total energy = -664.86852797 Ry Harris-Foulkes estimate = -665.45438429 Ry estimated scf accuracy < 4.08834567 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 5.0 negative rho (up, down): 6.212E-05 0.000E+00 total cpu time spent up to now is 62.7 secs total energy = -634.44083326 Ry Harris-Foulkes estimate = -683.75898323 Ry estimated scf accuracy < 48093.34153214 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-04, avg # of iterations = 7.1 total cpu time spent up to now is 78.6 secs total energy = -665.13911562 Ry Harris-Foulkes estimate = -664.89730388 Ry estimated scf accuracy < 0.25116045 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 87.9 secs total energy = -665.23313024 Ry Harris-Foulkes estimate = -665.17320662 Ry estimated scf accuracy < 0.50172385 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 96.3 secs total energy = -665.24972856 Ry Harris-Foulkes estimate = -665.24462069 Ry estimated scf accuracy < 0.48745739 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 104.7 secs total energy = -665.25141458 Ry Harris-Foulkes estimate = -665.25122752 Ry estimated scf accuracy < 0.42903331 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 112.6 secs total energy = -665.25121590 Ry Harris-Foulkes estimate = -665.25163598 Ry estimated scf accuracy < 0.41031340 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 120.8 secs total energy = -665.25081971 Ry Harris-Foulkes estimate = -665.25129441 Ry estimated scf accuracy < 0.37300400 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 129.3 secs total energy = -665.25050294 Ry Harris-Foulkes estimate = -665.25086278 Ry estimated scf accuracy < 0.33185045 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 137.7 secs total energy = -665.25013850 Ry Harris-Foulkes estimate = -665.25052713 Ry estimated scf accuracy < 0.29929299 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 1.0 total cpu time spent up to now is 145.7 secs total energy = -665.24455013 Ry Harris-Foulkes estimate = -665.25015905 Ry estimated scf accuracy < 0.26441648 Ry iteration # 13 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 2.0 total cpu time spent up to now is 154.6 secs total energy = -665.24729405 Ry Harris-Foulkes estimate = -665.24730637 Ry estimated scf accuracy < 0.00030208 Ry iteration # 14 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 7.0 total cpu time spent up to now is 166.2 secs total energy = -665.24731795 Ry Harris-Foulkes estimate = -665.24730945 Ry estimated scf accuracy < 0.00012134 Ry iteration # 15 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.6 total cpu time spent up to now is 174.6 secs total energy = -665.24730221 Ry Harris-Foulkes estimate = -665.24732679 Ry estimated scf accuracy < 0.00029329 Ry iteration # 16 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 1.0 total cpu time spent up to now is 182.8 secs total energy = -665.24727567 Ry Harris-Foulkes estimate = -665.24730602 Ry estimated scf accuracy < 0.00018310 Ry iteration # 17 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.8 total cpu time spent up to now is 193.9 secs total energy = -665.24728963 Ry Harris-Foulkes estimate = -665.24730292 Ry estimated scf accuracy < 0.00002449 Ry iteration # 18 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-08, avg # of iterations = 2.3 total cpu time spent up to now is 204.6 secs total energy = -665.24729572 Ry Harris-Foulkes estimate = -665.24729595 Ry estimated scf accuracy < 0.00000055 Ry iteration # 19 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-10, avg # of iterations = 3.6 total cpu time spent up to now is 218.4 secs total energy = -665.24729601 Ry Harris-Foulkes estimate = -665.24729604 Ry estimated scf accuracy < 0.00000035 Ry iteration # 20 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-10, avg # of iterations = 2.0 total cpu time spent up to now is 227.2 secs total energy = -665.24729602 Ry Harris-Foulkes estimate = -665.24729602 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-11, avg # of iterations = 2.2 total cpu time spent up to now is 237.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10535 PWs) bands (ev): -3.6698 -3.6698 -2.7101 -2.7101 -2.7086 -2.7086 -2.6987 -2.6987 -2.6928 -2.6928 -2.0644 -2.0644 -1.9785 -1.9785 -1.8804 -1.8804 -1.8803 -1.8803 -1.4479 -1.4479 -0.6137 -0.6137 -0.6016 -0.6016 -0.5144 -0.5144 -0.5105 -0.5105 -0.4448 -0.4448 -0.4155 -0.4155 2.0967 2.0967 3.4102 3.4102 3.4133 3.4133 3.4262 3.4262 3.5748 3.5748 3.8249 3.8249 4.1044 4.1044 4.2544 4.2544 4.5981 4.5981 5.1000 5.1000 5.2041 5.2041 5.7440 5.7440 5.7587 5.7587 5.9177 5.9177 6.0215 6.0215 6.0728 6.0728 6.2445 6.2445 6.3109 6.3109 6.3221 6.3221 6.3551 6.3551 6.5731 6.5731 6.6488 6.6488 6.7155 6.7155 6.7430 6.7430 6.9652 6.9652 7.0625 7.0625 7.2168 7.2168 7.3258 7.3258 7.4078 7.4078 7.5764 7.5764 7.5880 7.5880 7.9185 7.9185 8.3338 8.3338 8.4027 8.4027 8.8260 8.8260 10.5170 10.5170 10.5319 10.5319 11.0514 11.0514 11.4648 11.4648 11.6179 11.6179 11.7889 11.7889 12.2780 12.2780 12.7421 12.7421 13.7454 13.7457 13.7612 13.7612 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 0.2804 ( 10565 PWs) bands (ev): -3.5575 -3.5575 -2.7304 -2.7304 -2.7254 -2.7254 -2.6934 -2.6934 -2.6861 -2.6861 -2.0595 -2.0595 -2.0149 -2.0149 -1.8288 -1.8288 -1.8286 -1.8286 -1.6387 -1.6387 -0.5964 -0.5964 -0.5865 -0.5865 -0.5061 -0.5061 -0.4948 -0.4948 -0.4693 -0.4693 -0.4303 -0.4303 2.2748 2.2748 2.8768 2.8768 3.3182 3.3182 3.3547 3.3547 3.7180 3.7180 4.1118 4.1118 4.2181 4.2181 4.4654 4.4654 4.5713 4.5713 4.9251 4.9251 5.0155 5.0155 5.4317 5.4317 5.4319 5.4319 5.6555 5.6555 5.9318 5.9318 6.0202 6.0202 6.1325 6.1325 6.2164 6.2164 6.3200 6.3200 6.4856 6.4856 6.5971 6.5971 6.6464 6.6464 6.8557 6.8557 6.9236 6.9236 6.9497 6.9497 7.1225 7.1225 7.2121 7.2121 7.5051 7.5051 7.5515 7.5515 7.6327 7.6327 7.9020 7.9020 7.9768 7.9768 8.0849 8.0849 8.5792 8.5792 9.8247 9.8247 10.6332 10.6332 10.9439 10.9439 11.4031 11.4031 11.5882 11.5882 11.7004 11.7004 11.7647 11.7647 12.1749 12.1749 12.7470 12.7470 12.9479 12.9479 13.3339 13.3339 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5608 ( 10528 PWs) bands (ev): -3.3138 -3.3138 -2.7517 -2.7517 -2.7393 -2.7393 -2.6985 -2.6985 -2.6794 -2.6794 -2.0569 -2.0569 -2.0435 -2.0435 -2.0205 -2.0205 -1.7760 -1.7760 -1.7453 -1.7453 -0.5629 -0.5629 -0.5574 -0.5574 -0.5051 -0.5051 -0.4968 -0.4968 -0.4653 -0.4653 -0.4382 -0.4382 2.6025 2.6025 2.7543 2.7543 3.1593 3.1593 3.2050 3.2050 3.5081 3.5081 4.1297 4.1297 4.2214 4.2214 4.5002 4.5002 4.7869 4.7869 4.7974 4.7974 4.8386 4.8386 4.9980 4.9980 5.0563 5.0563 5.2104 5.2104 5.8681 5.8681 5.9237 5.9237 6.1536 6.1536 6.1750 6.1750 6.3295 6.3295 6.5393 6.5393 6.6196 6.6196 6.6415 6.6415 6.9199 6.9199 7.1160 7.1160 7.1245 7.1245 7.1987 7.1987 7.3225 7.3225 7.6215 7.6215 7.7855 7.7855 7.7868 7.7868 8.0410 8.0410 8.3667 8.3667 8.7836 8.7836 9.0191 9.0191 9.9110 9.9110 10.8925 10.8925 11.0445 11.0445 11.2382 11.2382 11.4157 11.4157 11.7430 11.7430 11.7671 11.7671 12.1643 12.1643 12.5921 12.5921 12.9816 12.9817 13.0752 13.0752 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 0.9608 0.9608 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10560 PWs) bands (ev): -3.5200 -3.5200 -2.7212 -2.7212 -2.7047 -2.7047 -2.7000 -2.7000 -2.6879 -2.6879 -2.3799 -2.3799 -2.1849 -2.1849 -1.8189 -1.8189 -1.6956 -1.6956 -1.4081 -1.4081 -0.6073 -0.6073 -0.5930 -0.5930 -0.5255 -0.5255 -0.5057 -0.5057 -0.4710 -0.4710 -0.4364 -0.4364 2.3870 2.3870 3.0714 3.0714 3.6252 3.6252 3.7107 3.7107 3.8816 3.8816 3.9719 3.9719 4.2457 4.2457 4.3485 4.3485 4.5190 4.5190 5.0072 5.0072 5.1391 5.1391 5.2069 5.2069 5.3874 5.3874 5.5226 5.5226 5.6576 5.6576 5.8330 5.8330 6.0210 6.0210 6.1146 6.1146 6.3258 6.3258 6.3920 6.3920 6.6110 6.6110 6.7113 6.7113 6.8325 6.8325 6.9840 6.9840 7.0467 7.0467 7.1173 7.1173 7.3137 7.3137 7.4554 7.4554 7.4699 7.4699 7.7027 7.7027 7.8361 7.8361 8.2532 8.2532 8.4582 8.4582 8.8726 8.8726 9.3169 9.3169 10.4377 10.4377 10.5012 10.5012 10.7964 10.7964 10.9376 10.9376 11.3467 11.3467 11.5289 11.5289 11.7067 11.7067 12.6382 12.6382 13.0043 13.0043 13.5317 13.5317 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 0.2804 ( 10569 PWs) bands (ev): -3.4135 -3.4135 -2.7287 -2.7287 -2.7168 -2.7168 -2.7009 -2.7009 -2.6831 -2.6831 -2.2759 -2.2759 -2.1776 -2.1776 -1.9119 -1.9119 -1.6572 -1.6572 -1.5946 -1.5946 -0.5962 -0.5962 -0.5749 -0.5749 -0.5124 -0.5124 -0.5047 -0.5047 -0.4791 -0.4791 -0.4455 -0.4455 2.5129 2.5129 2.7717 2.7717 3.4628 3.4628 3.5129 3.5129 4.0642 4.0642 4.1063 4.1063 4.2803 4.2803 4.4164 4.4164 4.5445 4.5445 4.7882 4.7882 4.8711 4.8711 5.0916 5.0916 5.4224 5.4224 5.5830 5.5830 5.8180 5.8180 5.9240 5.9240 6.0443 6.0443 6.1208 6.1208 6.2725 6.2725 6.3980 6.3980 6.5911 6.5911 6.7166 6.7166 6.7943 6.7943 7.0155 7.0155 7.1188 7.1188 7.1361 7.1361 7.3449 7.3449 7.3998 7.3998 7.5379 7.5379 7.6387 7.6387 8.0131 8.0131 8.2854 8.2854 8.6657 8.6657 8.8516 8.8516 9.2654 9.2654 10.3388 10.3388 10.7843 10.7843 11.2022 11.2022 11.3411 11.3411 11.3969 11.3969 11.5671 11.5671 12.1025 12.1025 12.3563 12.3563 12.9640 12.9640 13.1307 13.1308 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 0.5608 ( 10538 PWs) bands (ev): -3.1790 -3.1790 -2.7491 -2.7491 -2.7303 -2.7303 -2.6944 -2.6944 -2.6793 -2.6793 -2.1491 -2.1491 -2.0869 -2.0869 -1.9893 -1.9893 -1.9474 -1.9474 -1.7225 -1.7225 -0.5724 -0.5724 -0.5467 -0.5467 -0.5198 -0.5198 -0.4957 -0.4957 -0.4739 -0.4739 -0.4522 -0.4522 2.5292 2.5292 2.7403 2.7403 3.1953 3.1953 3.4157 3.4157 4.0279 4.0279 4.1542 4.1542 4.2545 4.2545 4.3332 4.3332 4.4425 4.4425 4.6984 4.6984 4.7812 4.7812 5.0984 5.0984 5.3026 5.3026 5.6025 5.6025 5.8541 5.8541 5.9356 5.9356 6.0315 6.0315 6.1028 6.1028 6.2781 6.2781 6.3763 6.3763 6.5713 6.5713 6.6439 6.6439 6.8242 6.8242 7.0857 7.0857 7.1489 7.1489 7.2304 7.2304 7.3403 7.3403 7.5665 7.5665 7.7791 7.7791 7.9237 7.9237 8.0195 8.0195 8.5519 8.5519 8.7018 8.7018 8.8798 8.8798 9.7151 9.7151 10.2085 10.2085 10.9018 10.9018 11.0338 11.0338 11.2904 11.2904 11.3958 11.3958 11.7405 11.7405 12.4663 12.4663 12.7306 12.7306 12.8169 12.8169 13.0301 13.0301 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 ( 10584 PWs) bands (ev): -3.2432 -3.2432 -2.8512 -2.8512 -2.7058 -2.7058 -2.7023 -2.7023 -2.6747 -2.6747 -2.6632 -2.6632 -2.2776 -2.2776 -1.8191 -1.8191 -1.5888 -1.5888 -1.3728 -1.3728 -0.6030 -0.6030 -0.5738 -0.5738 -0.5439 -0.5439 -0.5070 -0.5070 -0.4934 -0.4934 -0.4561 -0.4561 2.7164 2.7164 2.9499 2.9499 3.8424 3.8424 4.0604 4.0604 4.1597 4.1597 4.2476 4.2476 4.3525 4.3525 4.4134 4.4134 4.5182 4.5182 4.6392 4.6392 4.6795 4.6795 4.9527 4.9527 5.0149 5.0149 5.3018 5.3018 5.3825 5.3825 5.6281 5.6281 5.9587 5.9587 5.9591 5.9591 6.2900 6.2900 6.3580 6.3580 6.5179 6.5179 6.7009 6.7009 6.8168 6.8168 6.9689 6.9689 7.2493 7.2493 7.3837 7.3837 7.4388 7.4388 7.5854 7.5854 7.8097 7.8097 7.8247 7.8247 8.1953 8.1953 8.2885 8.2885 8.5913 8.5913 9.0757 9.0757 9.7576 9.7576 10.1107 10.1107 10.2898 10.2898 10.5112 10.5112 10.9439 10.9439 10.9880 10.9880 11.4356 11.4356 11.8676 11.8676 12.2960 12.2960 12.5473 12.5473 13.0087 13.0087 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 0.2804 ( 10554 PWs) bands (ev): -3.1490 -3.1490 -2.7862 -2.7862 -2.7194 -2.7194 -2.6954 -2.6954 -2.6770 -2.6770 -2.6414 -2.6414 -2.2077 -2.2077 -1.8676 -1.8676 -1.6507 -1.6507 -1.5560 -1.5560 -0.5862 -0.5862 -0.5585 -0.5585 -0.5402 -0.5402 -0.5114 -0.5114 -0.4859 -0.4859 -0.4585 -0.4585 2.5914 2.5914 2.7940 2.7940 3.8723 3.8723 3.9588 3.9588 4.0324 4.0324 4.1334 4.1334 4.3083 4.3083 4.4112 4.4112 4.5529 4.5529 4.6444 4.6444 4.8104 4.8104 4.9969 4.9969 5.1421 5.1421 5.2621 5.2621 5.5085 5.5085 5.6770 5.6770 5.9181 5.9181 6.0508 6.0508 6.2792 6.2792 6.3731 6.3731 6.5557 6.5557 6.6794 6.6794 6.8608 6.8608 6.9419 6.9419 7.1626 7.1626 7.3595 7.3595 7.4413 7.4413 7.7038 7.7038 7.9003 7.9003 8.0940 8.0940 8.3031 8.3031 8.4583 8.4583 8.5832 8.5832 8.7485 8.7485 9.2121 9.2121 10.1214 10.1214 10.2968 10.2968 10.5901 10.5901 10.8512 10.8512 11.3344 11.3344 11.3928 11.3928 11.8625 11.8625 12.4666 12.4666 12.7587 12.7587 13.3011 13.3011 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 0.5608 ( 10562 PWs) bands (ev): -2.9533 -2.9533 -2.7522 -2.7522 -2.7187 -2.7187 -2.6902 -2.6902 -2.6400 -2.6400 -2.5179 -2.5179 -2.0570 -2.0570 -1.9919 -1.9919 -1.9025 -1.9025 -1.7986 -1.7986 -0.5740 -0.5740 -0.5623 -0.5623 -0.5182 -0.5182 -0.4980 -0.4980 -0.4767 -0.4767 -0.4628 -0.4628 2.4419 2.4419 2.5466 2.5466 3.6560 3.6560 3.9631 3.9631 4.0316 4.0316 4.1562 4.1562 4.2758 4.2758 4.3568 4.3568 4.4392 4.4392 4.7208 4.7208 4.7887 4.7887 5.1252 5.1252 5.1644 5.1644 5.3708 5.3708 5.5478 5.5478 5.8695 5.8695 5.9672 5.9672 6.0625 6.0625 6.3481 6.3481 6.4027 6.4027 6.5260 6.5260 6.6162 6.6162 6.8008 6.8008 7.0299 7.0299 7.2559 7.2559 7.3593 7.3593 7.5174 7.5174 7.6950 7.6950 7.8910 7.8910 8.1470 8.1470 8.1855 8.1855 8.3464 8.3464 8.6581 8.6581 8.7506 8.7506 9.3057 9.3057 10.0752 10.0752 10.3861 10.3861 10.6614 10.6614 11.1433 11.1433 11.3094 11.3094 11.5107 11.5107 12.1645 12.1645 12.6226 12.6226 13.0337 13.0337 13.1898 13.1898 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 10572 PWs) bands (ev): -3.2709 -3.2709 -2.7528 -2.7528 -2.7134 -2.7134 -2.6943 -2.6943 -2.6823 -2.6823 -2.5891 -2.5891 -2.4899 -2.4899 -1.6931 -1.6931 -1.6398 -1.6398 -1.3707 -1.3707 -0.6056 -0.6056 -0.5748 -0.5748 -0.5401 -0.5401 -0.5073 -0.5073 -0.4869 -0.4869 -0.4611 -0.4611 2.7689 2.7689 2.9627 2.9627 3.6783 3.6783 3.9135 3.9135 4.0777 4.0777 4.3439 4.3439 4.3919 4.3919 4.4821 4.4821 4.5249 4.5249 4.6583 4.6583 4.7508 4.7508 4.9611 4.9611 5.0512 5.0512 5.2036 5.2036 5.6167 5.6167 5.6815 5.6815 5.9213 5.9213 5.9670 5.9670 6.1408 6.1408 6.3450 6.3450 6.5778 6.5778 6.6327 6.6327 6.7328 6.7328 6.9601 6.9601 7.3320 7.3320 7.4371 7.4371 7.4909 7.4909 7.7016 7.7016 7.7489 7.7489 7.8493 7.8493 8.0134 8.0134 8.4844 8.4844 8.5765 8.5765 8.9958 8.9958 9.1478 9.1478 10.2402 10.2402 10.2758 10.2758 10.6003 10.6003 11.0501 11.0501 11.2406 11.2406 11.5770 11.5770 12.0474 12.0474 12.1803 12.1803 12.5778 12.5778 12.9507 12.9507 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 0.2804 ( 10569 PWs) bands (ev): -3.1731 -3.1731 -2.7417 -2.7417 -2.7228 -2.7228 -2.6977 -2.6977 -2.6766 -2.6766 -2.5217 -2.5217 -2.4194 -2.4194 -1.7604 -1.7604 -1.6812 -1.6812 -1.5552 -1.5552 -0.5856 -0.5856 -0.5626 -0.5626 -0.5333 -0.5333 -0.5119 -0.5119 -0.4835 -0.4835 -0.4628 -0.4628 2.7097 2.7097 2.7300 2.7300 3.6372 3.6372 3.8973 3.8973 4.0518 4.0518 4.2451 4.2451 4.3345 4.3345 4.4131 4.4131 4.5728 4.5728 4.6735 4.6735 4.7804 4.7804 4.9354 4.9354 5.2062 5.2062 5.3603 5.3603 5.6410 5.6410 5.6948 5.6948 5.9286 5.9286 6.0326 6.0326 6.1767 6.1767 6.3398 6.3398 6.6200 6.6200 6.6401 6.6401 6.7234 6.7234 6.9075 6.9075 7.2947 7.2947 7.4092 7.4092 7.5042 7.5042 7.7635 7.7635 7.8376 7.8376 7.9443 7.9443 8.1502 8.1502 8.3360 8.3360 8.6916 8.6916 8.9786 8.9786 9.1395 9.1395 10.1211 10.1211 10.3527 10.3527 10.5521 10.5521 10.8385 10.8385 11.1657 11.1657 11.6441 11.6441 11.9551 11.9551 12.2239 12.2239 12.8256 12.8256 13.1551 13.1551 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 0.5608 ( 10560 PWs) bands (ev): -2.9684 -2.9684 -2.7447 -2.7447 -2.7196 -2.7196 -2.6942 -2.6942 -2.6578 -2.6578 -2.3563 -2.3563 -2.2890 -2.2890 -1.9216 -1.9216 -1.8794 -1.8794 -1.7921 -1.7921 -0.5847 -0.5847 -0.5472 -0.5472 -0.5252 -0.5252 -0.4936 -0.4936 -0.4759 -0.4759 -0.4649 -0.4649 2.4788 2.4788 2.5350 2.5350 3.6220 3.6220 3.9231 3.9231 4.0590 4.0590 4.1271 4.1271 4.2885 4.2885 4.3817 4.3817 4.4904 4.4904 4.5983 4.5983 4.6955 4.6955 5.1888 5.1888 5.3133 5.3133 5.4371 5.4371 5.6482 5.6482 5.7821 5.7821 5.9553 5.9553 6.1150 6.1150 6.2364 6.2364 6.3904 6.3904 6.5138 6.5138 6.6411 6.6411 6.7396 6.7396 6.8903 6.8903 7.0424 7.0424 7.4761 7.4761 7.6502 7.6502 7.8026 7.8026 7.9707 7.9707 8.0464 8.0464 8.2184 8.2184 8.4177 8.4177 8.6605 8.6605 8.9389 8.9389 9.2176 9.2176 10.0230 10.0230 10.2836 10.2836 10.7202 10.7202 10.9714 10.9714 11.1236 11.1236 11.7902 11.7902 11.9657 11.9657 12.4024 12.4024 13.0515 13.0515 13.2399 13.2399 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 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2804 ( 10569 PWs) bands (ev): -3.4103 -3.4103 -2.7360 -2.7360 -2.7205 -2.7205 -2.6998 -2.6998 -2.6825 -2.6825 -2.3505 -2.3505 -2.0738 -2.0738 -1.8264 -1.8264 -1.7792 -1.7792 -1.5832 -1.5832 -0.5921 -0.5921 -0.5807 -0.5807 -0.5111 -0.5111 -0.5042 -0.5042 -0.4818 -0.4818 -0.4434 -0.4434 2.4856 2.4856 2.7530 2.7530 3.5222 3.5222 3.6478 3.6478 3.8941 3.8941 4.1284 4.1284 4.2605 4.2605 4.4725 4.4725 4.6004 4.6004 4.7194 4.7194 4.9943 4.9943 5.1136 5.1136 5.3380 5.3380 5.6449 5.6449 5.6679 5.6679 5.7912 5.7912 6.0109 6.0109 6.1094 6.1094 6.2990 6.2990 6.4377 6.4377 6.5636 6.5636 6.6563 6.6563 6.8281 6.8281 6.8921 6.8921 7.0606 7.0606 7.2093 7.2093 7.3747 7.3747 7.4943 7.4943 7.6421 7.6421 7.7934 7.7934 7.9808 7.9808 8.3673 8.3673 8.5416 8.5416 8.7825 8.7825 9.7885 9.7885 10.2678 10.2678 10.6023 10.6023 10.7972 10.7972 11.0984 11.0984 11.5106 11.5106 11.6139 11.6139 12.0820 12.0820 12.3246 12.3246 12.6676 12.6676 13.2011 13.2011 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 0.2887-0.5608 ( 10538 PWs) bands (ev): -3.1759 -3.1759 -2.7494 -2.7494 -2.7306 -2.7306 -2.6980 -2.6980 -2.6794 -2.6794 -2.2372 -2.2372 -2.0138 -2.0138 -1.9422 -1.9422 -1.8864 -1.8864 -1.8141 -1.8141 -0.5722 -0.5722 -0.5556 -0.5556 -0.5090 -0.5090 -0.5021 -0.5021 -0.4734 -0.4734 -0.4494 -0.4494 2.5431 2.5431 2.6264 2.6264 3.3451 3.3451 3.5012 3.5012 3.8763 3.8763 4.1608 4.1608 4.2628 4.2628 4.3742 4.3742 4.4322 4.4322 4.6949 4.6949 4.8754 4.8754 5.0452 5.0452 5.2465 5.2465 5.5805 5.5805 5.8011 5.8011 5.9268 5.9268 5.9844 5.9844 6.1419 6.1419 6.2835 6.2835 6.3748 6.3748 6.5623 6.5623 6.6316 6.6316 6.8583 6.8583 6.9824 6.9824 7.0690 7.0690 7.2121 7.2121 7.4255 7.4255 7.6635 7.6635 7.7720 7.7720 8.0534 8.0534 8.1961 8.1961 8.5372 8.5372 8.6565 8.6565 9.0468 9.0468 9.2562 9.2562 10.5756 10.5756 10.7530 10.7530 10.8886 10.8886 11.1886 11.1886 11.6215 11.6215 11.9394 11.9394 12.1297 12.1297 12.5104 12.5104 12.5613 12.5613 13.4476 13.4477 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 9.9545 ev ! total energy = -665.24729602 Ry Harris-Foulkes estimate = -665.24729602 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.13790025 Ry hartree contribution = 120.14898653 Ry xc contribution = -259.14336527 Ry ewald contribution = -444.11499674 Ry smearing contrib. (-TS) = -0.00002030 Ry convergence has been achieved in 21 iterations Writing output data file TlTe3Pt2.save init_run : 4.49s CPU 4.73s WALL ( 1 calls) electrons : 221.86s CPU 228.26s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.68s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 183.22s CPU 184.82s WALL ( 22 calls) sum_band : 33.01s CPU 35.37s WALL ( 22 calls) v_of_rho : 0.26s CPU 0.25s WALL ( 22 calls) v_h : 0.04s CPU 0.02s WALL ( 22 calls) v_xc : 0.22s CPU 0.23s WALL ( 22 calls) newd : 5.18s CPU 7.66s WALL ( 22 calls) mix_rho : 0.19s CPU 0.19s WALL ( 22 calls) Called by c_bands: init_us_2 : 0.43s CPU 0.33s WALL ( 630 calls) cegterg : 176.61s CPU 178.09s WALL ( 308 calls) Called by sum_band: sum_band:bec : 4.46s CPU 4.47s WALL ( 308 calls) addusdens : 3.39s CPU 5.48s WALL ( 22 calls) Called by *egterg: h_psi : 116.26s CPU 117.69s WALL ( 1097 calls) s_psi : 10.93s CPU 10.86s WALL ( 1097 calls) g_psi : 0.08s CPU 0.10s WALL ( 775 calls) cdiaghg : 37.43s CPU 37.51s WALL ( 1069 calls) cegterg:over : 6.30s CPU 6.27s WALL ( 775 calls) cegterg:upda : 3.27s CPU 3.30s WALL ( 775 calls) cegterg:last : 1.51s CPU 1.53s WALL ( 308 calls) cdiaghg:chol : 1.60s CPU 1.48s WALL ( 1069 calls) cdiaghg:inve : 1.02s CPU 1.09s WALL ( 1069 calls) cdiaghg:para : 2.60s CPU 2.71s WALL ( 2138 calls) Called by h_psi: h_psi:vloc : 97.81s CPU 99.08s WALL ( 1097 calls) h_psi:vnl : 18.28s CPU 18.43s WALL ( 1097 calls) add_vuspsi : 9.46s CPU 9.54s WALL ( 1097 calls) General routines calbec : 12.31s CPU 12.41s WALL ( 1405 calls) fft : 1.27s CPU 1.23s WALL ( 676 calls) ffts : 0.08s CPU 0.08s WALL ( 176 calls) fftw : 114.26s CPU 115.69s WALL ( 443384 calls) interpolate : 0.26s CPU 0.27s WALL ( 176 calls) Parallel routines fft_scatter : 84.27s CPU 84.92s WALL ( 444236 calls) PWSCF : 3m54.70s CPU 4m 4.82s WALL This run was terminated on: 9:25:52 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=