Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8:33:38 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 77 23 6 6131 983 144 Max 78 24 7 6142 1001 149 Sum 5611 1663 463 441965 71567 10455 bravais-lattice index = 14 lattice parameter (alat) = 11.2227 a.u. unit-cell volume = 1593.7772 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.222705 celldm(2)= 1.000000 celldm(3)= 1.301980 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 1.301980 ) 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 0.768061 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) V 13.00 50.94150 V( 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.2560203), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2560203), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2560203), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2560203), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2560203), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2560203), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2560203), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 441965 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 71567 G-vectors FFT dimensions: ( 50, 50, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 276, 144) NL pseudopotentials 0.64 Mb ( 138, 302) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.05 Mb ( 6142) G-vector shells 0.02 Mb ( 2905) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.43 Mb ( 276, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.33 Mb ( 302, 2, 144) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 119.99024, renormalised to 120.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 65.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 12.6 secs total energy = -981.22789922 Ry Harris-Foulkes estimate = -985.40793574 Ry estimated scf accuracy < 5.20017244 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 4.0 total cpu time spent up to now is 22.6 secs total energy = -974.43426427 Ry Harris-Foulkes estimate = -993.43159299 Ry estimated scf accuracy < 92.77742669 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 5.0 total cpu time spent up to now is 34.2 secs total energy = -946.89561623 Ry Harris-Foulkes estimate = -1050.39622244 Ry estimated scf accuracy < 56400.99304070 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 6.5 total cpu time spent up to now is 42.1 secs total energy = -983.63151038 Ry Harris-Foulkes estimate = -984.91117192 Ry estimated scf accuracy < 6.98446776 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 5.0 total cpu time spent up to now is 52.0 secs total energy = -948.85058370 Ry Harris-Foulkes estimate = -1044.06043767 Ry estimated scf accuracy < 55922.40242481 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-03, avg # of iterations = 6.5 total cpu time spent up to now is 59.9 secs total energy = -984.36678357 Ry Harris-Foulkes estimate = -984.27819773 Ry estimated scf accuracy < 1.08547258 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.05E-04, avg # of iterations = 9.7 negative rho (up, down): 4.229E-05 0.000E+00 total cpu time spent up to now is 68.8 secs total energy = -984.37428650 Ry Harris-Foulkes estimate = -984.39726149 Ry estimated scf accuracy < 0.83465362 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-04, avg # of iterations = 3.6 negative rho (up, down): 1.778E-04 0.000E+00 total cpu time spent up to now is 75.1 secs total energy = -984.40103032 Ry Harris-Foulkes estimate = -984.40467103 Ry estimated scf accuracy < 0.45198086 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.77E-04, avg # of iterations = 7.9 negative rho (up, down): 2.097E-04 0.000E+00 total cpu time spent up to now is 83.5 secs total energy = -984.41338340 Ry Harris-Foulkes estimate = -984.41830002 Ry estimated scf accuracy < 0.38915624 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-04, avg # of iterations = 1.1 negative rho (up, down): 2.296E-04 0.000E+00 total cpu time spent up to now is 88.7 secs total energy = -984.41595314 Ry Harris-Foulkes estimate = -984.41733525 Ry estimated scf accuracy < 0.30322659 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-04, avg # of iterations = 1.0 negative rho (up, down): 2.315E-04 0.000E+00 total cpu time spent up to now is 93.9 secs total energy = -984.41652690 Ry Harris-Foulkes estimate = -984.41726812 Ry estimated scf accuracy < 0.23966551 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 1.0 negative rho (up, down): 2.871E-04 0.000E+00 total cpu time spent up to now is 99.1 secs total energy = -984.41209302 Ry Harris-Foulkes estimate = -984.41717728 Ry estimated scf accuracy < 0.19479601 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-04, avg # of iterations = 2.0 negative rho (up, down): 2.498E-04 0.000E+00 total cpu time spent up to now is 104.7 secs total energy = -984.41373325 Ry Harris-Foulkes estimate = -984.41731269 Ry estimated scf accuracy < 0.05054563 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.21E-05, avg # of iterations = 7.2 negative rho (up, down): 2.666E-04 0.000E+00 total cpu time spent up to now is 112.9 secs total energy = -984.41443859 Ry Harris-Foulkes estimate = -984.41633036 Ry estimated scf accuracy < 0.02099599 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 5.2 negative rho (up, down): 2.548E-04 0.000E+00 total cpu time spent up to now is 120.7 secs total energy = -984.41415578 Ry Harris-Foulkes estimate = -984.41814169 Ry estimated scf accuracy < 0.11418250 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-05, avg # of iterations = 2.0 negative rho (up, down): 2.616E-04 0.000E+00 total cpu time spent up to now is 126.5 secs total energy = -984.41619385 Ry Harris-Foulkes estimate = -984.41620783 Ry estimated scf accuracy < 0.00004158 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 6.0 negative rho (up, down): 2.683E-04 0.000E+00 total cpu time spent up to now is 139.3 secs total energy = -984.41639706 Ry Harris-Foulkes estimate = -984.41640199 Ry estimated scf accuracy < 0.00007043 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 1.0 negative rho (up, down): 2.628E-04 0.000E+00 total cpu time spent up to now is 144.4 secs total energy = -984.41638588 Ry Harris-Foulkes estimate = -984.41639713 Ry estimated scf accuracy < 0.00005980 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-08, avg # of iterations = 3.6 negative rho (up, down): 2.567E-04 0.000E+00 total cpu time spent up to now is 150.7 secs total energy = -984.41638826 Ry Harris-Foulkes estimate = -984.41638937 Ry estimated scf accuracy < 0.00001500 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.7 negative rho (up, down): 2.573E-04 0.000E+00 total cpu time spent up to now is 158.0 secs total energy = -984.41639055 Ry Harris-Foulkes estimate = -984.41639173 Ry estimated scf accuracy < 0.00000599 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-09, avg # of iterations = 2.0 negative rho (up, down): 2.570E-04 0.000E+00 total cpu time spent up to now is 163.7 secs total energy = -984.41639064 Ry Harris-Foulkes estimate = -984.41639087 Ry estimated scf accuracy < 0.00000216 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.3 negative rho (up, down): 2.575E-04 0.000E+00 total cpu time spent up to now is 171.1 secs total energy = -984.41639094 Ry Harris-Foulkes estimate = -984.41639097 Ry estimated scf accuracy < 0.00000023 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 5.2 negative rho (up, down): 2.575E-04 0.000E+00 total cpu time spent up to now is 178.6 secs total energy = -984.41639096 Ry Harris-Foulkes estimate = -984.41639097 Ry estimated scf accuracy < 0.00000027 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 2.0 negative rho (up, down): 2.576E-04 0.000E+00 total cpu time spent up to now is 184.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9021 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3181 -32.3181 -32.3065 -32.3065 -31.5061 -31.5061 -31.5044 -31.5044 -31.5021 -31.5021 -31.4762 -31.4762 -11.2136 -11.2136 -10.5695 -10.5695 -10.5633 -10.5633 -10.1178 -10.1178 -10.0944 -10.0944 -10.0779 -10.0779 -10.0533 -10.0533 -4.6346 -4.6346 -4.6039 -4.6039 -4.5758 -4.5758 -4.5629 -4.5629 -4.3641 -4.3641 -4.3612 -4.3612 -4.3517 -4.3517 -4.3112 -4.3112 -2.5277 -2.5277 -2.4807 -2.4807 -2.4345 -2.4345 -2.4221 -2.4221 -2.4143 -2.4143 -2.3972 -2.3972 -2.2369 -2.2369 -2.1855 -2.1855 -2.1667 -2.1667 -2.1529 -2.1529 -2.1269 -2.1269 -2.1043 -2.1043 0.8055 0.8055 1.2129 1.2129 1.5396 1.5396 1.9004 1.9004 2.2897 2.2897 2.3117 2.3117 2.8076 2.8076 2.8121 2.8121 2.8585 2.8585 2.9112 2.9112 3.0610 3.0610 3.2259 3.2259 3.2821 3.2821 3.7836 3.7836 4.0758 4.0758 4.1168 4.1168 4.2460 4.2460 4.2490 4.2490 4.3162 4.3162 4.8946 4.8946 5.0744 5.0744 5.0954 5.0954 5.4161 5.4161 5.5113 5.5113 6.1778 6.1778 8.5169 8.5169 8.8405 8.8405 9.5292 9.5292 9.6691 9.6691 9.8136 9.8136 10.1018 10.1018 10.1664 10.1664 10.5872 10.5872 10.6812 10.6812 11.2692 11.2692 11.2947 11.2947 11.6235 11.6235 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2560 ( 9002 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5022 -31.5022 -31.4769 -31.4769 -11.2006 -11.2006 -10.6559 -10.6559 -10.4900 -10.4900 -10.1169 -10.1169 -10.0936 -10.0936 -10.0787 -10.0787 -10.0540 -10.0540 -4.6373 -4.6373 -4.6009 -4.6009 -4.5722 -4.5722 -4.5605 -4.5605 -4.3636 -4.3636 -4.3628 -4.3628 -4.3521 -4.3521 -4.3122 -4.3122 -2.5317 -2.5317 -2.4841 -2.4841 -2.4397 -2.4397 -2.4156 -2.4156 -2.3911 -2.3911 -2.3843 -2.3843 -2.2412 -2.2412 -2.1874 -2.1874 -2.1801 -2.1801 -2.1592 -2.1592 -2.1303 -2.1303 -2.1060 -2.1060 0.8599 0.8599 1.1261 1.1261 1.5806 1.5806 1.8988 1.8988 2.3374 2.3374 2.3600 2.3600 2.6491 2.6491 2.7014 2.7014 2.7116 2.7116 2.9551 2.9551 2.9782 2.9782 3.2431 3.2431 3.2996 3.2996 3.7499 3.7499 3.8200 3.8200 4.2137 4.2137 4.2384 4.2384 4.6114 4.6114 4.6406 4.6406 5.0264 5.0264 5.0662 5.0662 5.1181 5.1181 5.4198 5.4198 5.5075 5.5075 6.0102 6.0102 8.5054 8.5054 8.7994 8.7994 9.4252 9.4252 9.6720 9.6720 9.7267 9.7267 9.9547 9.9547 10.3319 10.3319 10.5611 10.5611 11.0165 11.0165 11.2784 11.2784 11.2973 11.2973 11.3272 11.3272 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 8951 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3181 -32.3181 -32.3065 -32.3065 -31.5061 -31.5061 -31.5044 -31.5044 -31.5021 -31.5021 -31.4762 -31.4762 -11.2056 -11.2056 -10.5403 -10.5403 -10.5325 -10.5325 -10.1444 -10.1444 -10.1038 -10.1038 -10.1012 -10.1012 -10.0622 -10.0622 -4.6318 -4.6318 -4.6073 -4.6073 -4.5723 -4.5723 -4.5631 -4.5631 -4.3718 -4.3718 -4.3612 -4.3612 -4.3434 -4.3434 -4.3170 -4.3170 -2.5212 -2.5212 -2.4854 -2.4854 -2.4361 -2.4361 -2.4304 -2.4304 -2.4052 -2.4052 -2.3883 -2.3883 -2.2329 -2.2329 -2.1947 -2.1947 -2.1724 -2.1724 -2.1586 -2.1586 -2.1199 -2.1199 -2.1071 -2.1071 0.7319 0.7319 1.2215 1.2215 1.5398 1.5398 1.6797 1.6797 2.2694 2.2694 2.4046 2.4046 2.5290 2.5290 2.6862 2.6862 2.9919 2.9919 2.9966 2.9966 3.0645 3.0645 3.3270 3.3270 3.5208 3.5208 3.7218 3.7218 3.9938 3.9938 4.1437 4.1437 4.2569 4.2569 4.3723 4.3723 4.6529 4.6529 4.9978 4.9978 5.0532 5.0532 5.2455 5.2455 5.3156 5.3156 5.4128 5.4128 5.8878 5.8878 8.7848 8.7848 9.0735 9.0735 9.4813 9.4813 9.5396 9.5396 9.8601 9.8601 9.9510 9.9510 10.1456 10.1456 10.4119 10.4119 10.5334 10.5334 11.0055 11.0055 11.1413 11.1413 11.4437 11.4437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.2560 ( 8955 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5022 -31.5022 -31.4769 -31.4769 -11.1942 -11.1942 -10.6206 -10.6206 -10.4635 -10.4635 -10.1444 -10.1444 -10.1041 -10.1041 -10.1008 -10.1008 -10.0623 -10.0623 -4.6340 -4.6340 -4.6044 -4.6044 -4.5691 -4.5691 -4.5608 -4.5608 -4.3714 -4.3714 -4.3629 -4.3629 -4.3440 -4.3440 -4.3177 -4.3177 -2.5239 -2.5239 -2.4878 -2.4878 -2.4314 -2.4314 -2.4254 -2.4254 -2.3958 -2.3958 -2.3748 -2.3748 -2.2399 -2.2399 -2.1968 -2.1968 -2.1802 -2.1802 -2.1672 -2.1672 -2.1220 -2.1220 -2.1086 -2.1086 0.7775 0.7775 1.1264 1.1264 1.5293 1.5293 1.7270 1.7270 2.2783 2.2783 2.3202 2.3202 2.6422 2.6422 2.6761 2.6761 2.7958 2.7958 2.9884 2.9884 2.9912 2.9912 3.3392 3.3392 3.4741 3.4741 3.6973 3.6973 3.8821 3.8821 4.2532 4.2532 4.4665 4.4665 4.6359 4.6359 4.7090 4.7090 4.9883 4.9883 5.1736 5.1736 5.2339 5.2339 5.3164 5.3164 5.4117 5.4117 5.6862 5.6862 8.7183 8.7183 9.0095 9.0095 9.4677 9.4677 9.5726 9.5726 9.7230 9.7230 10.0259 10.0259 10.2615 10.2615 10.5216 10.5216 10.8351 10.8351 11.0281 11.0281 11.1638 11.1638 11.3997 11.3998 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 8934 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3181 -32.3181 -32.3065 -32.3065 -31.5061 -31.5061 -31.5044 -31.5044 -31.5021 -31.5021 -31.4762 -31.4762 -11.1929 -11.1929 -10.4775 -10.4775 -10.4657 -10.4657 -10.2169 -10.2169 -10.1715 -10.1715 -10.1011 -10.1011 -10.0648 -10.0648 -4.6261 -4.6261 -4.6125 -4.6125 -4.5688 -4.5688 -4.5624 -4.5624 -4.3750 -4.3750 -4.3652 -4.3652 -4.3375 -4.3375 -4.3243 -4.3243 -2.5086 -2.5086 -2.4946 -2.4946 -2.4459 -2.4459 -2.4247 -2.4247 -2.3908 -2.3908 -2.3838 -2.3838 -2.2273 -2.2273 -2.2140 -2.2140 -2.1839 -2.1839 -2.1493 -2.1493 -2.1217 -2.1217 -2.1107 -2.1107 0.6273 0.6273 1.2682 1.2682 1.3938 1.3938 1.5423 1.5423 2.0941 2.0941 2.2195 2.2195 2.5079 2.5079 2.6275 2.6275 2.9883 2.9883 3.2434 3.2434 3.3554 3.3554 3.4950 3.4950 3.6478 3.6478 3.6995 3.6995 4.0408 4.0408 4.2854 4.2854 4.3513 4.3513 4.5422 4.5422 4.5811 4.5811 4.9590 4.9590 4.9887 4.9887 5.1262 5.1262 5.2374 5.2374 5.5180 5.5180 5.9588 5.9588 9.0529 9.0529 9.1733 9.1733 9.3911 9.3911 9.5414 9.5414 9.7296 9.7296 9.8258 9.8258 9.9203 9.9203 10.0695 10.0695 10.2827 10.2827 11.0907 11.0907 11.1827 11.1827 11.2853 11.2853 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.2560 ( 8936 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5023 -31.5023 -31.4769 -31.4769 -11.1841 -11.1841 -10.5467 -10.5467 -10.4055 -10.4055 -10.2165 -10.2165 -10.1716 -10.1716 -10.1015 -10.1015 -10.0644 -10.0644 -4.6270 -4.6270 -4.6105 -4.6105 -4.5661 -4.5661 -4.5606 -4.5606 -4.3748 -4.3748 -4.3662 -4.3662 -4.3384 -4.3384 -4.3249 -4.3249 -2.5088 -2.5088 -2.4931 -2.4931 -2.4417 -2.4417 -2.4150 -2.4150 -2.3927 -2.3927 -2.3755 -2.3755 -2.2346 -2.2346 -2.2162 -2.2162 -2.1869 -2.1869 -2.1604 -2.1604 -2.1199 -2.1199 -2.1131 -2.1131 0.6742 0.6742 1.1333 1.1333 1.4230 1.4230 1.5044 1.5044 1.9886 1.9886 2.2527 2.2527 2.6266 2.6266 2.6671 2.6671 2.9914 2.9914 3.1270 3.1270 3.3862 3.3862 3.4195 3.4195 3.5696 3.5696 3.9484 3.9484 4.1301 4.1301 4.1551 4.1551 4.3028 4.3028 4.6018 4.6018 4.7809 4.7809 4.9236 4.9236 5.0860 5.0860 5.1892 5.1892 5.2744 5.2744 5.3108 5.3108 5.8168 5.8168 8.9675 8.9675 9.0379 9.0379 9.4394 9.4394 9.6705 9.6705 9.7823 9.7823 10.0868 10.0868 10.2537 10.2537 10.3094 10.3094 10.5077 10.5077 10.8066 10.8066 10.9263 10.9263 11.4303 11.4303 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 8946 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3181 -32.3181 -32.3065 -32.3065 -31.5061 -31.5061 -31.5044 -31.5044 -31.5021 -31.5021 -31.4762 -31.4762 -11.1953 -11.1953 -10.4915 -10.4915 -10.4817 -10.4817 -10.1958 -10.1958 -10.1622 -10.1622 -10.0965 -10.0965 -10.0674 -10.0674 -4.6275 -4.6275 -4.6111 -4.6111 -4.5693 -4.5693 -4.5628 -4.5628 -4.3761 -4.3761 -4.3607 -4.3607 -4.3424 -4.3424 -4.3210 -4.3210 -2.5124 -2.5124 -2.4886 -2.4886 -2.4505 -2.4505 -2.4224 -2.4224 -2.3981 -2.3981 -2.3800 -2.3800 -2.2280 -2.2280 -2.2075 -2.2075 -2.1870 -2.1870 -2.1515 -2.1515 -2.1250 -2.1250 -2.1036 -2.1036 0.6800 0.6800 1.2772 1.2772 1.3257 1.3257 1.5418 1.5418 2.0351 2.0351 2.3515 2.3515 2.6105 2.6105 2.8729 2.8729 2.8811 2.8811 2.9847 2.9847 3.2156 3.2156 3.6328 3.6328 3.6469 3.6469 3.7407 3.7407 4.0782 4.0782 4.1987 4.1987 4.2335 4.2335 4.3732 4.3732 4.7365 4.7365 4.8148 4.8148 5.1154 5.1154 5.2538 5.2538 5.3131 5.3131 5.4473 5.4473 5.8796 5.8796 8.9398 8.9398 9.1155 9.1155 9.3278 9.3278 9.5540 9.5540 9.6812 9.6812 9.9344 9.9344 9.9752 9.9752 10.2208 10.2208 10.4895 10.4895 11.0256 11.0256 11.1622 11.1622 11.3942 11.3942 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.2560 ( 8961 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5023 -31.5023 -31.4769 -31.4769 -11.1860 -11.1860 -10.5632 -10.5632 -10.4195 -10.4195 -10.1964 -10.1964 -10.1614 -10.1614 -10.0962 -10.0962 -10.0675 -10.0675 -4.6286 -4.6286 -4.6090 -4.6090 -4.5666 -4.5666 -4.5608 -4.5608 -4.3760 -4.3760 -4.3619 -4.3619 -4.3430 -4.3430 -4.3217 -4.3217 -2.5122 -2.5122 -2.4895 -2.4895 -2.4441 -2.4441 -2.4145 -2.4145 -2.3965 -2.3965 -2.3725 -2.3725 -2.2357 -2.2357 -2.2078 -2.2078 -2.1908 -2.1908 -2.1623 -2.1623 -2.1278 -2.1278 -2.1031 -2.1031 0.7268 0.7268 1.1535 1.1535 1.3507 1.3507 1.5252 1.5252 1.8969 1.8969 2.4389 2.4389 2.7712 2.7712 2.8222 2.8222 2.9236 2.9236 2.9778 2.9778 3.0962 3.0962 3.5355 3.5355 3.5984 3.5984 3.7552 3.7552 4.0016 4.0016 4.2730 4.2730 4.4551 4.4551 4.6294 4.6294 4.7526 4.7526 4.8150 4.8150 5.1307 5.1307 5.2280 5.2280 5.2580 5.2580 5.4092 5.4092 5.7181 5.7181 8.8986 8.8986 9.0499 9.0499 9.3220 9.3220 9.6629 9.6629 9.7817 9.7817 10.0119 10.0119 10.1698 10.1698 10.4847 10.4847 10.6467 10.6467 10.9701 10.9701 11.0701 11.0701 11.2812 11.2812 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 8952 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3181 -32.3181 -32.3065 -32.3065 -31.5061 -31.5061 -31.5044 -31.5044 -31.5021 -31.5021 -31.4762 -31.4762 -11.1892 -11.1892 -10.4498 -10.4498 -10.4370 -10.4370 -10.2403 -10.2403 -10.2100 -10.2100 -10.0939 -10.0939 -10.0706 -10.0706 -4.6244 -4.6244 -4.6135 -4.6135 -4.5686 -4.5686 -4.5619 -4.5619 -4.3769 -4.3769 -4.3609 -4.3609 -4.3463 -4.3463 -4.3204 -4.3204 -2.5077 -2.5077 -2.4871 -2.4871 -2.4582 -2.4582 -2.4198 -2.4198 -2.3945 -2.3945 -2.3742 -2.3742 -2.2243 -2.2243 -2.2161 -2.2161 -2.1960 -2.1960 -2.1460 -2.1460 -2.1326 -2.1326 -2.0986 -2.0986 0.6997 0.6997 1.0781 1.0781 1.3741 1.3741 1.5425 1.5425 1.7553 1.7553 2.3855 2.3855 2.7054 2.7054 2.7447 2.7447 2.8881 2.8881 3.2250 3.2250 3.4803 3.4803 3.5858 3.5858 3.7913 3.7913 3.8627 3.8627 3.9030 3.9030 4.1922 4.1922 4.2411 4.2411 4.4418 4.4418 4.5573 4.5573 4.9698 4.9698 5.0202 5.0202 5.1861 5.1861 5.2078 5.2078 5.6433 5.6433 5.9397 5.9397 8.8728 8.8728 9.1099 9.1099 9.2086 9.2086 9.4845 9.4845 9.6648 9.6648 9.8539 9.8539 10.0007 10.0007 10.1026 10.1026 10.5717 10.5717 11.0722 11.0722 11.2247 11.2247 11.4053 11.4053 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.2560 ( 8949 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5023 -31.5023 -31.4769 -31.4769 -11.1811 -11.1811 -10.5161 -10.5161 -10.3796 -10.3796 -10.2381 -10.2381 -10.2110 -10.2110 -10.0940 -10.0940 -10.0705 -10.0705 -4.6237 -4.6237 -4.6129 -4.6129 -4.5658 -4.5658 -4.5606 -4.5606 -4.3771 -4.3771 -4.3614 -4.3614 -4.3469 -4.3469 -4.3214 -4.3214 -2.5057 -2.5057 -2.4862 -2.4862 -2.4524 -2.4524 -2.4101 -2.4101 -2.3982 -2.3982 -2.3707 -2.3707 -2.2276 -2.2276 -2.2190 -2.2190 -2.1985 -2.1985 -2.1554 -2.1554 -2.1375 -2.1375 -2.0966 -2.0966 0.7495 0.7495 1.1231 1.1231 1.2282 1.2282 1.4743 1.4743 1.6347 1.6347 2.5068 2.5068 2.7410 2.7410 2.8673 2.8673 2.9851 2.9851 3.1140 3.1140 3.3419 3.3419 3.5153 3.5153 3.8288 3.8288 3.9199 3.9199 4.0297 4.0297 4.1815 4.1815 4.2451 4.2451 4.5688 4.5688 4.6535 4.6535 4.9861 4.9861 4.9969 4.9969 5.1430 5.1430 5.1759 5.1759 5.4829 5.4829 5.8562 5.8562 8.9624 8.9624 9.0354 9.0354 9.1917 9.1917 9.6962 9.6962 9.8204 9.8204 9.9255 9.9255 10.2377 10.2377 10.4156 10.4156 10.6840 10.6840 10.7803 10.7803 11.1301 11.1301 11.3467 11.3468 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.2560 ( 8955 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5022 -31.5022 -31.4769 -31.4769 -11.1942 -11.1942 -10.6202 -10.6202 -10.4641 -10.4641 -10.1444 -10.1444 -10.1037 -10.1037 -10.1005 -10.1005 -10.0629 -10.0629 -4.6341 -4.6341 -4.6043 -4.6043 -4.5693 -4.5693 -4.5606 -4.5606 -4.3716 -4.3716 -4.3625 -4.3625 -4.3442 -4.3442 -4.3176 -4.3176 -2.5238 -2.5238 -2.4877 -2.4877 -2.4328 -2.4328 -2.4256 -2.4256 -2.3919 -2.3919 -2.3775 -2.3775 -2.2392 -2.2392 -2.1975 -2.1975 -2.1764 -2.1764 -2.1707 -2.1707 -2.1217 -2.1217 -2.1089 -2.1089 0.7797 0.7797 1.1250 1.1250 1.5260 1.5260 1.7058 1.7058 2.2825 2.2825 2.3635 2.3635 2.6309 2.6309 2.7264 2.7264 2.7851 2.7851 2.9550 2.9550 2.9700 2.9700 3.2924 3.2924 3.5377 3.5377 3.6343 3.6343 3.9441 3.9441 4.3080 4.3080 4.5212 4.5212 4.5953 4.5953 4.6227 4.6227 5.0026 5.0026 5.0638 5.0638 5.2823 5.2823 5.3246 5.3246 5.4083 5.4083 5.7341 5.7341 8.7492 8.7492 8.9465 8.9465 9.4871 9.4871 9.6152 9.6152 9.7551 9.7551 9.9374 9.9374 10.1644 10.1644 10.5749 10.5749 10.9174 10.9174 11.0554 11.0554 11.2648 11.2648 11.3684 11.3684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.2560 ( 8936 PWs) bands (ev): -57.7916 -57.7916 -57.7905 -57.7905 -32.3179 -32.3179 -32.3067 -32.3067 -31.5055 -31.5055 -31.5043 -31.5043 -31.5023 -31.5023 -31.4769 -31.4769 -11.1841 -11.1841 -10.5454 -10.5454 -10.4080 -10.4080 -10.2139 -10.2139 -10.1729 -10.1729 -10.1011 -10.1011 -10.0648 -10.0648 -4.6271 -4.6271 -4.6103 -4.6103 -4.5665 -4.5665 -4.5603 -4.5603 -4.3751 -4.3751 -4.3657 -4.3657 -4.3387 -4.3387 -4.3248 -4.3248 -2.5079 -2.5079 -2.4935 -2.4935 -2.4447 -2.4447 -2.4121 -2.4121 -2.3899 -2.3899 -2.3789 -2.3789 -2.2338 -2.2338 -2.2158 -2.2158 -2.1863 -2.1863 -2.1615 -2.1615 -2.1208 -2.1208 -2.1126 -2.1126 0.6764 0.6764 1.1341 1.1341 1.4125 1.4125 1.4908 1.4908 2.0128 2.0128 2.2408 2.2408 2.6379 2.6379 2.6972 2.6972 3.0084 3.0084 3.0723 3.0723 3.3826 3.3826 3.4411 3.4411 3.5835 3.5835 3.8359 3.8359 4.1782 4.1782 4.2091 4.2091 4.3514 4.3514 4.6720 4.6720 4.7004 4.7004 4.9679 4.9679 5.0425 5.0425 5.1077 5.1077 5.2186 5.2186 5.2782 5.2782 5.9377 5.9377 8.9889 8.9889 9.0109 9.0109 9.4750 9.4750 9.6523 9.6523 9.8331 9.8331 9.9697 9.9697 10.1367 10.1367 10.1987 10.1987 10.6542 10.6542 10.9649 10.9649 11.0437 11.0437 11.3846 11.3846 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3089 ev ! total energy = -984.41639097 Ry Harris-Foulkes estimate = -984.41639097 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -424.40304631 Ry hartree contribution = 282.29247766 Ry xc contribution = -221.20651618 Ry ewald contribution = -621.09930613 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 24 iterations Writing output data file Tl4V2O7.save init_run : 2.87s CPU 3.07s WALL ( 1 calls) electrons : 170.65s CPU 177.71s WALL ( 1 calls) Called by init_run: wfcinit : 2.06s CPU 2.09s WALL ( 1 calls) potinit : 0.10s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 141.82s CPU 143.48s WALL ( 24 calls) sum_band : 23.07s CPU 25.90s WALL ( 24 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 25 calls) v_h : 0.03s CPU 0.03s WALL ( 25 calls) v_xc : 0.39s CPU 0.38s WALL ( 25 calls) newd : 4.89s CPU 7.52s WALL ( 25 calls) mix_rho : 0.28s CPU 0.28s WALL ( 24 calls) Called by c_bands: init_us_2 : 0.24s CPU 0.21s WALL ( 588 calls) cegterg : 138.74s CPU 140.29s WALL ( 288 calls) Called by sum_band: sum_band:bec : 2.42s CPU 2.40s WALL ( 288 calls) addusdens : 3.41s CPU 5.91s WALL ( 24 calls) Called by *egterg: h_psi : 72.47s CPU 73.76s WALL ( 1464 calls) s_psi : 7.19s CPU 7.18s WALL ( 1464 calls) g_psi : 0.06s CPU 0.10s WALL ( 1164 calls) cdiaghg : 46.52s CPU 46.71s WALL ( 1452 calls) cegterg:over : 5.67s CPU 5.63s WALL ( 1164 calls) cegterg:upda : 3.72s CPU 3.71s WALL ( 1164 calls) cegterg:last : 1.57s CPU 1.54s WALL ( 289 calls) cdiaghg:chol : 2.09s CPU 2.21s WALL ( 1452 calls) cdiaghg:inve : 1.88s CPU 1.75s WALL ( 1452 calls) cdiaghg:para : 3.24s CPU 3.40s WALL ( 2904 calls) Called by h_psi: h_psi:vloc : 59.08s CPU 60.42s WALL ( 1464 calls) h_psi:vnl : 13.25s CPU 13.19s WALL ( 1464 calls) add_vuspsi : 6.84s CPU 6.79s WALL ( 1464 calls) General routines calbec : 9.03s CPU 9.00s WALL ( 1752 calls) fft : 1.02s CPU 1.12s WALL ( 759 calls) ffts : 0.06s CPU 0.07s WALL ( 196 calls) fftw : 65.38s CPU 67.14s WALL ( 485344 calls) interpolate : 0.31s CPU 0.34s WALL ( 196 calls) Parallel routines fft_scatter : 43.83s CPU 45.28s WALL ( 486299 calls) PWSCF : 2m59.34s CPU 3m 9.03s WALL This run was terminated on: 8:36:47 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=