Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 37 10 2025 892 137 Max 64 38 11 2030 912 143 Sum 2299 1345 379 73001 32455 5029 bravais-lattice index = 14 lattice parameter (alat) = 10.1688 a.u. unit-cell volume = 743.5163 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.168772 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) Cl 7.00 35.45300 Cl( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 73001 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 32455 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 228, 52) NL pseudopotentials 0.22 Mb ( 114, 124) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2028) G-vector shells 0.00 Mb ( 503) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.72 Mb ( 228, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.20 Mb ( 124, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 43.99801, renormalised to 44.00000 Starting wfc are 58 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 10.1 secs total energy = -278.56058427 Ry Harris-Foulkes estimate = -280.37319373 Ry estimated scf accuracy < 2.30306676 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.4 secs total energy = -278.66935162 Ry Harris-Foulkes estimate = -281.81867147 Ry estimated scf accuracy < 8.34016223 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.23E-03, avg # of iterations = 3.7 total cpu time spent up to now is 24.8 secs total energy = -279.97326218 Ry Harris-Foulkes estimate = -280.04534320 Ry estimated scf accuracy < 1.46647608 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 29.5 secs total energy = -279.97941867 Ry Harris-Foulkes estimate = -280.08167530 Ry estimated scf accuracy < 5.68699485 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-03, avg # of iterations = 2.0 total cpu time spent up to now is 34.0 secs total energy = -280.03799640 Ry Harris-Foulkes estimate = -280.03836876 Ry estimated scf accuracy < 0.00308458 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 5.8 total cpu time spent up to now is 42.6 secs total energy = -280.04450128 Ry Harris-Foulkes estimate = -280.04571217 Ry estimated scf accuracy < 0.00384375 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.01E-06, avg # of iterations = 1.0 total cpu time spent up to now is 46.4 secs total energy = -280.04426414 Ry Harris-Foulkes estimate = -280.04464666 Ry estimated scf accuracy < 0.00085990 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-06, avg # of iterations = 5.2 total cpu time spent up to now is 54.6 secs total energy = -280.04482295 Ry Harris-Foulkes estimate = -280.04491280 Ry estimated scf accuracy < 0.00045141 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 1.0 total cpu time spent up to now is 58.7 secs total energy = -280.04476801 Ry Harris-Foulkes estimate = -280.04483484 Ry estimated scf accuracy < 0.00023876 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 2.1 total cpu time spent up to now is 63.7 secs total energy = -280.04478913 Ry Harris-Foulkes estimate = -280.04479598 Ry estimated scf accuracy < 0.00004768 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-07, avg # of iterations = 2.5 total cpu time spent up to now is 68.4 secs total energy = -280.04478555 Ry Harris-Foulkes estimate = -280.04479179 Ry estimated scf accuracy < 0.00001718 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-08, avg # of iterations = 4.1 total cpu time spent up to now is 74.7 secs total energy = -280.04478949 Ry Harris-Foulkes estimate = -280.04478972 Ry estimated scf accuracy < 0.00000181 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-09, avg # of iterations = 1.8 total cpu time spent up to now is 79.2 secs total energy = -280.04478947 Ry Harris-Foulkes estimate = -280.04478960 Ry estimated scf accuracy < 0.00000069 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-09, avg # of iterations = 3.1 total cpu time spent up to now is 84.4 secs total energy = -280.04478949 Ry Harris-Foulkes estimate = -280.04478955 Ry estimated scf accuracy < 0.00000042 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-10, avg # of iterations = 2.2 total cpu time spent up to now is 89.1 secs total energy = -280.04478951 Ry Harris-Foulkes estimate = -280.04478952 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.80E-11, avg # of iterations = 4.1 total cpu time spent up to now is 96.9 secs total energy = -280.04478953 Ry Harris-Foulkes estimate = -280.04478954 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-11, avg # of iterations = 1.1 total cpu time spent up to now is 101.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -20.3327 -20.3327 -15.3653 -15.3653 -15.3491 -15.3491 -15.3490 -15.3490 -10.0598 -10.0598 -7.4949 -7.4949 -7.4949 -7.4949 -5.3586 -5.3586 -5.3394 -5.3394 -5.3394 -5.3394 -4.3287 -4.3287 -4.3029 -4.3029 -4.3028 -4.3028 -0.0105 -0.0105 0.2187 0.2187 0.2187 0.2187 0.7702 0.7702 0.8272 0.8272 0.8272 0.8272 2.2578 2.2578 2.2773 2.2773 2.2773 2.2773 3.6221 3.6221 6.0850 6.0850 6.3048 6.3048 6.3048 6.3048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 4023 PWs) bands (ev): -20.3216 -20.3216 -15.4190 -15.4190 -15.3610 -15.3610 -15.3512 -15.3511 -9.9092 -9.9092 -7.4957 -7.4917 -7.4917 -7.4879 -5.3505 -5.3505 -5.3425 -5.3271 -5.3271 -5.3200 -4.4090 -4.4090 -4.2903 -4.2903 -4.2753 -4.2628 -0.4481 -0.4481 0.1898 0.1898 0.1981 0.1982 0.7810 0.7810 0.8118 0.8186 1.0467 1.0467 2.1042 2.1042 2.1155 2.1186 2.2729 2.2729 3.9017 3.9017 6.2189 6.2189 6.4235 6.4235 6.4731 6.4754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 4056 PWs) bands (ev): -20.2989 -20.2989 -15.5402 -15.5402 -15.3659 -15.3659 -15.3555 -15.3554 -9.5961 -9.5961 -7.4896 -7.4852 -7.4852 -7.4818 -5.3303 -5.3303 -5.3259 -5.3071 -5.3071 -5.3038 -4.6105 -4.6105 -4.2356 -4.2356 -4.2053 -4.1931 -1.0674 -1.0674 0.1511 0.1511 0.1771 0.1779 0.7448 0.7448 0.7611 0.7690 1.3538 1.3538 1.8139 1.8139 1.8238 1.8273 2.2758 2.2758 4.3464 4.3464 6.4631 6.4631 6.7302 6.7302 6.7977 6.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 4044 PWs) bands (ev): -20.2873 -20.2873 -15.5987 -15.5987 -15.3680 -15.3680 -15.3576 -15.3576 -9.4314 -9.4314 -7.4827 -7.4827 -7.4818 -7.4818 -5.3181 -5.3181 -5.3067 -5.3067 -5.2996 -5.2996 -4.7217 -4.7217 -4.2062 -4.2062 -4.1632 -4.1632 -1.3245 -1.3245 0.1444 0.1444 0.1825 0.1825 0.7080 0.7080 0.7180 0.7180 1.4855 1.4855 1.6837 1.6837 1.6955 1.6955 2.2774 2.2774 4.5259 4.5259 6.6186 6.6186 6.8946 6.8946 6.9566 6.9566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 4023 PWs) bands (ev): -20.3216 -20.3216 -15.4190 -15.4190 -15.3610 -15.3610 -15.3512 -15.3511 -9.9092 -9.9092 -7.4957 -7.4917 -7.4917 -7.4879 -5.3505 -5.3505 -5.3425 -5.3271 -5.3271 -5.3200 -4.4090 -4.4090 -4.2903 -4.2903 -4.2753 -4.2628 -0.4481 -0.4481 0.1898 0.1898 0.1981 0.1982 0.7810 0.7810 0.8118 0.8186 1.0467 1.0467 2.1042 2.1042 2.1155 2.1186 2.2729 2.2729 3.9017 3.9017 6.2189 6.2189 6.4235 6.4235 6.4731 6.4754 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 4032 PWs) bands (ev): -20.3179 -20.3179 -15.4369 -15.4369 -15.3631 -15.3631 -15.3530 -15.3530 -9.8588 -9.8588 -7.4947 -7.4947 -7.4870 -7.4870 -5.3592 -5.3592 -5.3289 -5.3289 -5.3161 -5.3161 -4.4598 -4.4598 -4.2722 -4.2722 -4.2415 -4.2415 -0.5541 -0.5541 0.1550 0.1550 0.3187 0.3187 0.6645 0.6645 0.7038 0.7038 1.1843 1.1843 2.1180 2.1180 2.1374 2.1374 2.1437 2.1437 4.0258 4.0258 6.2443 6.2443 6.4505 6.4505 6.5437 6.5437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 4038 PWs) bands (ev): -20.2991 -20.2991 -15.5381 -15.5328 -15.3708 -15.3648 -15.3574 -15.3572 -9.5977 -9.5969 -7.4914 -7.4895 -7.4830 -7.4794 -5.3606 -5.3506 -5.3152 -5.3084 -5.3045 -5.2973 -4.6598 -4.6227 -4.2249 -4.1975 -4.1754 -4.1678 -1.0130 -1.0123 0.0340 0.0402 0.3316 0.3355 0.6147 0.6190 0.6851 0.6882 1.4322 1.4350 1.8413 1.8413 1.8938 1.8990 2.1436 2.1438 4.4748 4.4749 6.4015 6.4109 6.6803 6.7119 6.8073 6.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 4036 PWs) bands (ev): -20.2837 -20.2837 -15.6156 -15.6084 -15.3757 -15.3667 -15.3612 -15.3602 -9.3762 -9.3745 -7.4850 -7.4846 -7.4806 -7.4764 -5.3498 -5.3332 -5.3043 -5.3019 -5.2956 -5.2930 -4.8253 -4.7684 -4.1798 -4.1513 -4.1221 -4.1123 -1.3393 -1.3391 0.0388 0.0492 0.1724 0.1739 0.7044 0.7048 0.7345 0.7373 1.5601 1.5667 1.6177 1.6194 1.6658 1.6682 2.1538 2.1540 4.7760 4.7768 6.5980 6.6137 6.8701 6.9278 6.9995 7.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 4039 PWs) bands (ev): -20.2875 -20.2875 -15.5974 -15.5895 -15.3757 -15.3652 -15.3605 -15.3589 -9.4322 -9.4305 -7.4865 -7.4835 -7.4807 -7.4797 -5.3446 -5.3217 -5.3182 -5.3036 -5.2972 -5.2970 -4.7849 -4.7238 -4.1981 -4.1782 -4.1359 -4.1246 -1.2748 -1.2739 0.0497 0.0529 0.2213 0.2305 0.6020 0.6065 0.8603 0.8635 1.4944 1.4992 1.5991 1.6051 1.7429 1.7479 2.1652 2.1660 4.6947 4.6947 6.5679 6.5936 6.8540 6.8612 6.9510 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 4039 PWs) bands (ev): -20.3066 -20.3066 -15.5013 -15.4942 -15.3701 -15.3613 -15.3556 -15.3546 -9.7032 -9.7024 -7.4925 -7.4880 -7.4878 -7.4826 -5.3518 -5.3364 -5.3278 -5.3224 -5.3077 -5.3059 -4.5802 -4.5307 -4.2620 -4.2455 -4.2065 -4.1996 -0.8636 -0.8618 0.0739 0.0753 0.3241 0.3312 0.5855 0.5925 0.8692 0.8741 1.2745 1.2809 1.8504 1.8537 1.9983 2.0033 2.1992 2.2003 4.2754 4.2763 6.3645 6.3751 6.6039 6.6163 6.6875 6.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 4056 PWs) bands (ev): -20.2989 -20.2989 -15.5402 -15.5402 -15.3659 -15.3659 -15.3555 -15.3554 -9.5961 -9.5961 -7.4897 -7.4852 -7.4852 -7.4818 -5.3303 -5.3303 -5.3259 -5.3071 -5.3071 -5.3038 -4.6105 -4.6105 -4.2357 -4.2357 -4.2053 -4.1932 -1.0674 -1.0674 0.1511 0.1511 0.1771 0.1779 0.7448 0.7448 0.7611 0.7691 1.3538 1.3538 1.8139 1.8139 1.8238 1.8273 2.2758 2.2758 4.3464 4.3464 6.4631 6.4631 6.7302 6.7302 6.7977 6.7996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 4038 PWs) bands (ev): -20.2991 -20.2991 -15.5381 -15.5327 -15.3708 -15.3648 -15.3574 -15.3572 -9.5977 -9.5969 -7.4914 -7.4895 -7.4830 -7.4794 -5.3606 -5.3506 -5.3152 -5.3084 -5.3045 -5.2973 -4.6598 -4.6227 -4.2249 -4.1975 -4.1754 -4.1678 -1.0130 -1.0123 0.0340 0.0402 0.3316 0.3355 0.6147 0.6190 0.6851 0.6882 1.4322 1.4350 1.8413 1.8413 1.8938 1.8990 2.1436 2.1438 4.4748 4.4749 6.4015 6.4109 6.6803 6.7119 6.8073 6.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 4056 PWs) bands (ev): -20.2879 -20.2879 -15.5890 -15.5890 -15.3716 -15.3716 -15.3609 -15.3609 -9.4359 -9.4359 -7.4916 -7.4916 -7.4751 -7.4751 -5.3869 -5.3869 -5.3032 -5.3032 -5.2879 -5.2879 -4.7758 -4.7758 -4.1412 -4.1412 -4.0984 -4.0984 -1.1665 -1.1665 -0.0603 -0.0603 0.3613 0.3613 0.4029 0.4029 0.5869 0.5869 1.6784 1.6784 1.7638 1.7638 1.9450 1.9450 1.9532 1.9532 4.8217 4.8217 6.3455 6.3455 6.8453 6.8453 6.9997 6.9997 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 4056 PWs) bands (ev): -20.2764 -20.2764 -15.6464 -15.6402 -15.3788 -15.3710 -15.3645 -15.3638 -9.2642 -9.2624 -7.4895 -7.4886 -7.4740 -7.4694 -5.4047 -5.3891 -5.3009 -5.2951 -5.2851 -5.2816 -4.9239 -4.8754 -4.1022 -4.0785 -4.0477 -4.0431 -1.3664 -1.3659 -0.1290 -0.1199 0.1892 0.1929 0.3917 0.3936 0.7819 0.7844 1.5747 1.5776 1.7257 1.7310 1.8339 1.8345 1.9508 1.9518 5.1263 5.1286 6.3834 6.4022 6.9872 7.0362 7.1453 7.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 4017 PWs) bands (ev): -20.2762 -20.2762 -15.6487 -15.6393 -15.3819 -15.3680 -15.3661 -15.3630 -9.2612 -9.2585 -7.4866 -7.4835 -7.4776 -7.4723 -5.3791 -5.3535 -5.3077 -5.2941 -5.2898 -5.2891 -4.9407 -4.8653 -4.1253 -4.1035 -4.0637 -4.0471 -1.4182 -1.4182 0.0195 0.0412 0.0589 0.0640 0.5412 0.5422 0.9025 0.9036 1.4369 1.4427 1.5910 1.5975 1.7741 1.7742 2.0159 2.0176 5.0951 5.0972 6.5289 6.5747 6.9909 7.0465 7.1345 7.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 4039 PWs) bands (ev): -20.2875 -20.2875 -15.5974 -15.5895 -15.3757 -15.3652 -15.3605 -15.3589 -9.4322 -9.4305 -7.4865 -7.4835 -7.4807 -7.4797 -5.3446 -5.3217 -5.3182 -5.3036 -5.2972 -5.2970 -4.7849 -4.7238 -4.1981 -4.1782 -4.1359 -4.1246 -1.2748 -1.2739 0.0497 0.0528 0.2213 0.2305 0.6020 0.6065 0.8603 0.8635 1.4944 1.4992 1.5991 1.6051 1.7429 1.7479 2.1652 2.1660 4.6947 4.6947 6.5679 6.5936 6.8540 6.8612 6.9510 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 4044 PWs) bands (ev): -20.2873 -20.2873 -15.5987 -15.5987 -15.3680 -15.3680 -15.3576 -15.3576 -9.4314 -9.4314 -7.4827 -7.4827 -7.4818 -7.4818 -5.3181 -5.3181 -5.3067 -5.3067 -5.2996 -5.2996 -4.7217 -4.7217 -4.2062 -4.2062 -4.1632 -4.1632 -1.3245 -1.3245 0.1444 0.1444 0.1825 0.1825 0.7080 0.7080 0.7180 0.7180 1.4855 1.4855 1.6837 1.6837 1.6955 1.6955 2.2774 2.2774 4.5259 4.5259 6.6186 6.6186 6.8946 6.8946 6.9566 6.9566 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 4036 PWs) bands (ev): -20.2837 -20.2837 -15.6156 -15.6084 -15.3757 -15.3667 -15.3613 -15.3602 -9.3762 -9.3745 -7.4850 -7.4846 -7.4806 -7.4764 -5.3498 -5.3332 -5.3043 -5.3019 -5.2956 -5.2930 -4.8253 -4.7684 -4.1798 -4.1513 -4.1221 -4.1123 -1.3393 -1.3391 0.0388 0.0492 0.1724 0.1739 0.7044 0.7048 0.7345 0.7373 1.5601 1.5667 1.6177 1.6194 1.6658 1.6682 2.1538 2.1540 4.7760 4.7768 6.5980 6.6137 6.8701 6.9278 6.9995 7.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 4056 PWs) bands (ev): -20.2764 -20.2764 -15.6464 -15.6402 -15.3788 -15.3710 -15.3645 -15.3638 -9.2642 -9.2624 -7.4895 -7.4886 -7.4740 -7.4694 -5.4047 -5.3891 -5.3009 -5.2951 -5.2851 -5.2816 -4.9239 -4.8754 -4.1022 -4.0785 -4.0477 -4.0431 -1.3664 -1.3659 -0.1290 -0.1199 0.1892 0.1929 0.3917 0.3936 0.7819 0.7844 1.5747 1.5776 1.7257 1.7310 1.8339 1.8345 1.9508 1.9518 5.1263 5.1286 6.3834 6.4022 6.9872 7.0362 7.1453 7.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 4088 PWs) bands (ev): -20.2727 -20.2727 -15.6607 -15.6607 -15.3756 -15.3756 -15.3648 -15.3648 -9.2073 -9.2073 -7.4913 -7.4913 -7.4681 -7.4681 -5.4290 -5.4290 -5.2962 -5.2962 -5.2773 -5.2773 -4.9347 -4.9347 -4.0555 -4.0555 -4.0128 -4.0128 -1.3765 -1.3765 -0.2091 -0.2091 0.1843 0.1843 0.2280 0.2280 0.8124 0.8124 1.4928 1.4928 1.8805 1.8805 1.8870 1.8870 1.9411 1.9411 5.2469 5.2469 6.2609 6.2609 7.0619 7.0619 7.2242 7.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 4038 PWs) bands (ev): -20.2991 -20.2991 -15.5381 -15.5327 -15.3708 -15.3649 -15.3574 -15.3572 -9.5977 -9.5969 -7.4914 -7.4895 -7.4830 -7.4794 -5.3606 -5.3506 -5.3152 -5.3084 -5.3045 -5.2973 -4.6598 -4.6227 -4.2249 -4.1975 -4.1754 -4.1678 -1.0130 -1.0123 0.0340 0.0402 0.3316 0.3355 0.6147 0.6190 0.6851 0.6882 1.4322 1.4350 1.8413 1.8413 1.8938 1.8991 2.1436 2.1438 4.4748 4.4749 6.4015 6.4109 6.6803 6.7119 6.8073 6.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 4039 PWs) bands (ev): -20.3066 -20.3066 -15.5013 -15.4942 -15.3701 -15.3613 -15.3556 -15.3546 -9.7032 -9.7024 -7.4925 -7.4880 -7.4878 -7.4826 -5.3518 -5.3364 -5.3278 -5.3224 -5.3077 -5.3059 -4.5802 -4.5307 -4.2620 -4.2455 -4.2065 -4.1996 -0.8636 -0.8618 0.0739 0.0753 0.3241 0.3312 0.5855 0.5926 0.8692 0.8741 1.2745 1.2809 1.8504 1.8537 1.9983 2.0033 2.1992 2.2003 4.2754 4.2763 6.3645 6.3751 6.6039 6.6163 6.6875 6.6958 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 4056 PWs) bands (ev): -20.2839 -20.2839 -15.6125 -15.6043 -15.3778 -15.3672 -15.3636 -15.3606 -9.3774 -9.3755 -7.4886 -7.4857 -7.4796 -7.4740 -5.3726 -5.3532 -5.3051 -5.3010 -5.2960 -5.2871 -4.8449 -4.7831 -4.1648 -4.1233 -4.1088 -4.0846 -1.2889 -1.2883 -0.0526 -0.0396 0.2740 0.2977 0.4954 0.5062 0.7710 0.7722 1.5741 1.5808 1.6744 1.6791 1.8005 1.8077 1.9928 1.9974 4.8932 4.8943 6.4904 6.5113 6.8460 6.9228 6.9988 7.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 4052 PWs) bands (ev): -20.2762 -20.2762 -15.6487 -15.6393 -15.3811 -15.3685 -15.3665 -15.3629 -9.2612 -9.2585 -7.4861 -7.4832 -7.4789 -7.4717 -5.3800 -5.3514 -5.3054 -5.3015 -5.2918 -5.2833 -4.9419 -4.8644 -4.1345 -4.0855 -4.0721 -4.0467 -1.4181 -1.4177 -0.0396 -0.0164 0.1253 0.1473 0.5174 0.5238 0.8791 0.8834 1.4665 1.4747 1.6398 1.6466 1.7744 1.7752 1.9564 1.9599 5.1024 5.1054 6.5421 6.5876 6.9219 6.9779 7.1719 7.1866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 4036 PWs) bands (ev): -20.2837 -20.2837 -15.6156 -15.6084 -15.3757 -15.3667 -15.3612 -15.3602 -9.3762 -9.3745 -7.4850 -7.4846 -7.4806 -7.4764 -5.3498 -5.3332 -5.3043 -5.3019 -5.2956 -5.2930 -4.8253 -4.7684 -4.1798 -4.1513 -4.1221 -4.1123 -1.3393 -1.3391 0.0388 0.0492 0.1724 0.1739 0.7044 0.7048 0.7345 0.7373 1.5601 1.5667 1.6177 1.6194 1.6658 1.6682 2.1538 2.1540 4.7760 4.7768 6.5980 6.6137 6.8701 6.9278 6.9995 7.0154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 4039 PWs) bands (ev): -20.2875 -20.2875 -15.5974 -15.5895 -15.3757 -15.3652 -15.3605 -15.3589 -9.4322 -9.4305 -7.4865 -7.4835 -7.4807 -7.4797 -5.3446 -5.3217 -5.3182 -5.3036 -5.2972 -5.2970 -4.7849 -4.7238 -4.1981 -4.1782 -4.1359 -4.1246 -1.2748 -1.2739 0.0497 0.0529 0.2213 0.2305 0.6020 0.6065 0.8603 0.8635 1.4944 1.4993 1.5991 1.6051 1.7429 1.7479 2.1652 2.1660 4.6947 4.6947 6.5679 6.5936 6.8540 6.8612 6.9510 6.9582 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 4056 PWs) bands (ev): -20.2839 -20.2839 -15.6125 -15.6043 -15.3778 -15.3672 -15.3636 -15.3606 -9.3774 -9.3755 -7.4886 -7.4857 -7.4796 -7.4740 -5.3726 -5.3532 -5.3051 -5.3010 -5.2960 -5.2871 -4.8449 -4.7831 -4.1648 -4.1233 -4.1088 -4.0846 -1.2889 -1.2883 -0.0526 -0.0396 0.2740 0.2977 0.4954 0.5062 0.7710 0.7722 1.5741 1.5808 1.6744 1.6791 1.8005 1.8077 1.9928 1.9974 4.8932 4.8943 6.4904 6.5113 6.8460 6.9228 6.9988 7.0655 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 4056 PWs) bands (ev): -20.2764 -20.2764 -15.6464 -15.6402 -15.3788 -15.3710 -15.3645 -15.3638 -9.2642 -9.2624 -7.4895 -7.4886 -7.4740 -7.4694 -5.4047 -5.3891 -5.3009 -5.2951 -5.2851 -5.2816 -4.9239 -4.8754 -4.1022 -4.0785 -4.0477 -4.0431 -1.3664 -1.3659 -0.1290 -0.1199 0.1892 0.1929 0.3917 0.3936 0.7819 0.7844 1.5747 1.5776 1.7258 1.7310 1.8339 1.8345 1.9508 1.9517 5.1263 5.1286 6.3834 6.4022 6.9872 7.0362 7.1453 7.1532 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 4054 PWs) bands (ev): -20.2725 -20.2725 -15.6643 -15.6562 -15.3810 -15.3721 -15.3658 -15.3655 -9.2038 -9.2013 -7.4880 -7.4868 -7.4747 -7.4679 -5.4122 -5.3859 -5.3023 -5.2972 -5.2858 -5.2787 -4.9807 -4.9109 -4.0970 -4.0503 -4.0297 -4.0210 -1.4316 -1.4307 -0.1328 -0.1180 0.1975 0.1984 0.3086 0.3187 0.8959 0.8972 1.5100 1.5150 1.7506 1.7650 1.7724 1.7786 1.8847 1.8853 5.2647 5.2700 6.4046 6.4418 6.9912 7.0504 7.2417 7.2546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 4052 PWs) bands (ev): -20.2762 -20.2762 -15.6487 -15.6393 -15.3811 -15.3685 -15.3665 -15.3629 -9.2612 -9.2585 -7.4861 -7.4832 -7.4789 -7.4717 -5.3800 -5.3514 -5.3054 -5.3015 -5.2918 -5.2833 -4.9419 -4.8644 -4.1345 -4.0855 -4.0721 -4.0467 -1.4181 -1.4177 -0.0396 -0.0164 0.1253 0.1473 0.5174 0.5238 0.8791 0.8834 1.4665 1.4747 1.6398 1.6466 1.7744 1.7752 1.9564 1.9599 5.1024 5.1054 6.5421 6.5876 6.9219 6.9779 7.1717 7.1866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 4017 PWs) bands (ev): -20.2762 -20.2762 -15.6487 -15.6393 -15.3819 -15.3680 -15.3661 -15.3630 -9.2612 -9.2585 -7.4866 -7.4835 -7.4776 -7.4723 -5.3791 -5.3535 -5.3077 -5.2941 -5.2898 -5.2891 -4.9407 -4.8653 -4.1253 -4.1035 -4.0637 -4.0471 -1.4182 -1.4182 0.0195 0.0412 0.0589 0.0640 0.5412 0.5422 0.9025 0.9036 1.4369 1.4427 1.5910 1.5975 1.7741 1.7742 2.0159 2.0176 5.0951 5.0972 6.5289 6.5747 6.9909 7.0465 7.1345 7.1348 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 4052 PWs) bands (ev): -20.2762 -20.2762 -15.6487 -15.6393 -15.3811 -15.3686 -15.3665 -15.3629 -9.2612 -9.2585 -7.4861 -7.4832 -7.4789 -7.4717 -5.3800 -5.3514 -5.3054 -5.3015 -5.2918 -5.2833 -4.9419 -4.8644 -4.1345 -4.0855 -4.0721 -4.0467 -1.4181 -1.4177 -0.0396 -0.0164 0.1253 0.1473 0.5174 0.5238 0.8791 0.8834 1.4665 1.4747 1.6398 1.6466 1.7744 1.7752 1.9564 1.9599 5.1024 5.1054 6.5421 6.5876 6.9219 6.9779 7.1717 7.1866 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.9628 ev ! total energy = -280.04478953 Ry Harris-Foulkes estimate = -280.04478953 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.99453623 Ry hartree contribution = 81.91945527 Ry xc contribution = -72.03715185 Ry ewald contribution = -173.93255673 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file TlClO4.save init_run : 4.20s CPU 2.27s WALL ( 1 calls) electrons : 185.21s CPU 96.53s WALL ( 1 calls) Called by init_run: wfcinit : 3.12s CPU 1.68s WALL ( 1 calls) potinit : 0.12s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 153.86s CPU 79.99s WALL ( 17 calls) sum_band : 26.95s CPU 14.18s WALL ( 17 calls) v_of_rho : 0.25s CPU 0.13s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.24s CPU 0.12s WALL ( 18 calls) newd : 3.78s CPU 2.01s WALL ( 18 calls) mix_rho : 0.22s CPU 0.12s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.19s WALL ( 1120 calls) cegterg : 150.14s CPU 78.11s WALL ( 544 calls) Called by sum_band: sum_band:bec : 4.61s CPU 2.31s WALL ( 544 calls) addusdens : 2.13s CPU 1.21s WALL ( 17 calls) Called by *egterg: h_psi : 99.70s CPU 52.37s WALL ( 2137 calls) s_psi : 4.34s CPU 2.15s WALL ( 2137 calls) g_psi : 0.13s CPU 0.06s WALL ( 1561 calls) cdiaghg : 37.20s CPU 19.05s WALL ( 2105 calls) cegterg:over : 4.07s CPU 2.04s WALL ( 1561 calls) cegterg:upda : 2.99s CPU 1.61s WALL ( 1561 calls) cegterg:last : 1.06s CPU 0.55s WALL ( 544 calls) cdiaghg:chol : 1.97s CPU 1.06s WALL ( 2105 calls) cdiaghg:inve : 1.25s CPU 0.62s WALL ( 2105 calls) cdiaghg:para : 1.88s CPU 1.06s WALL ( 4210 calls) Called by h_psi: h_psi:vloc : 89.17s CPU 46.95s WALL ( 2137 calls) h_psi:vnl : 10.40s CPU 5.34s WALL ( 2137 calls) add_vuspsi : 5.54s CPU 2.93s WALL ( 2137 calls) General routines calbec : 6.37s CPU 3.20s WALL ( 2681 calls) fft : 0.95s CPU 0.50s WALL ( 542 calls) ffts : 0.15s CPU 0.08s WALL ( 140 calls) fftw : 100.73s CPU 52.93s WALL ( 350244 calls) interpolate : 0.28s CPU 0.16s WALL ( 140 calls) Parallel routines fft_scatter : 46.11s CPU 24.48s WALL ( 350926 calls) PWSCF : 3m13.40s CPU 1m43.96s WALL This run was terminated on: 15:42:47 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=