Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:37:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 187 93 25 10233 3551 511 Max 188 94 26 10240 3579 516 Sum 6763 3355 925 368523 128421 18499 bravais-lattice index = 14 lattice parameter (alat) = 12.3388 a.u. unit-cell volume = 1328.3304 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 4 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 80.0000 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)= 12.338822 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 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 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 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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. # 4 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) V 13.00 50.94150 V( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 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 = 6 180 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 ) 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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 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) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 368523 G-vectors FFT dimensions: ( 100, 100, 100) Smooth grid: 128421 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 920, 104) NL pseudopotentials 1.94 Mb ( 460, 276) Each V/rho on FFT grid 0.46 Mb ( 30000) Each G-vector array 0.08 Mb ( 10240) G-vector shells 0.01 Mb ( 1576) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.84 Mb ( 920, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.88 Mb ( 276, 2, 104) Arrays for rho mixing 3.66 Mb ( 30000, 8) Initial potential from superposition of free atoms starting charge 85.92073, renormalised to 86.00000 Starting wfc are 106 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 179.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.3 total cpu time spent up to now is 20.8 secs total energy = -633.35238837 Ry Harris-Foulkes estimate = -634.52221580 Ry estimated scf accuracy < 1.47518128 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 5.0 total cpu time spent up to now is 36.6 secs total energy = -633.00797500 Ry Harris-Foulkes estimate = -634.79981012 Ry estimated scf accuracy < 4.58349452 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.5 total cpu time spent up to now is 50.6 secs total energy = -633.77090867 Ry Harris-Foulkes estimate = -634.50200565 Ry estimated scf accuracy < 3.53763662 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-03, avg # of iterations = 3.1 total cpu time spent up to now is 61.9 secs total energy = -634.07296833 Ry Harris-Foulkes estimate = -634.09083458 Ry estimated scf accuracy < 0.04720938 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.49E-05, avg # of iterations = 5.3 total cpu time spent up to now is 76.5 secs total energy = -634.07821156 Ry Harris-Foulkes estimate = -634.08057552 Ry estimated scf accuracy < 0.00977872 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 3.4 total cpu time spent up to now is 88.0 secs total energy = -634.07859794 Ry Harris-Foulkes estimate = -634.07901993 Ry estimated scf accuracy < 0.00335210 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 3.3 total cpu time spent up to now is 99.2 secs total energy = -634.07837349 Ry Harris-Foulkes estimate = -634.07911840 Ry estimated scf accuracy < 0.00883878 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-06, avg # of iterations = 1.1 total cpu time spent up to now is 109.4 secs total energy = -634.07860239 Ry Harris-Foulkes estimate = -634.07869387 Ry estimated scf accuracy < 0.00039057 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.54E-07, avg # of iterations = 3.0 total cpu time spent up to now is 120.8 secs total energy = -634.07863048 Ry Harris-Foulkes estimate = -634.07864240 Ry estimated scf accuracy < 0.00003091 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 4.2 total cpu time spent up to now is 135.4 secs total energy = -634.07864158 Ry Harris-Foulkes estimate = -634.07864178 Ry estimated scf accuracy < 0.00000084 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 3.7 total cpu time spent up to now is 150.8 secs total energy = -634.07864189 Ry Harris-Foulkes estimate = -634.07864193 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-10, avg # of iterations = 2.7 total cpu time spent up to now is 162.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16145 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9566 -16.9566 -16.5850 -16.5850 -16.5850 -16.5850 -16.4941 -16.4941 -16.4792 -16.4792 -16.4792 -16.4792 -13.4300 -13.4300 -13.4061 -13.4061 -5.5311 -5.5311 -5.5311 -5.5311 -3.4312 -3.4312 -3.3924 -3.3924 -3.3924 -3.3924 -2.4622 -2.4622 -2.2434 -2.2434 -1.3261 -1.3261 -1.3261 -1.3261 -0.9078 -0.9078 -0.9078 -0.9078 -0.6585 -0.6585 0.9571 0.9571 0.9571 0.9571 1.1698 1.1698 1.3367 1.3367 1.3367 1.3367 1.4590 1.4590 1.7121 1.7121 1.7121 1.7121 2.2386 2.2386 2.2386 2.2386 2.2671 2.2671 2.3546 2.3546 2.5026 2.5026 2.5026 2.5026 2.7179 2.7179 2.7496 2.7496 2.7496 2.7496 3.4469 3.4469 8.1865 8.1865 8.1865 8.1865 8.2275 8.2275 9.0596 9.0596 10.0066 10.0066 10.0066 10.0066 10.2328 10.2328 10.2328 10.2328 11.0503 11.0503 11.0503 11.0503 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 0.3737 0.3737 0.3735 0.3735 0.0285 0.0285 0.0000 0.0000 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 0.2449 ( 16058 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9436 -16.9436 -16.5862 -16.5862 -16.5859 -16.5859 -16.4994 -16.4994 -16.4841 -16.4841 -16.4785 -16.4785 -13.4322 -13.4322 -13.4137 -13.4137 -5.5296 -5.5296 -5.5289 -5.5289 -3.4130 -3.4130 -3.3870 -3.3870 -3.3852 -3.3852 -2.4281 -2.4281 -2.2447 -2.2447 -1.2666 -1.2666 -1.2211 -1.2211 -0.9339 -0.9339 -0.9132 -0.9132 -0.4403 -0.4403 0.7807 0.7807 0.8201 0.8201 1.0222 1.0222 1.3655 1.3655 1.4133 1.4133 1.4527 1.4527 1.5409 1.5409 1.6180 1.6180 2.1820 2.1820 2.2433 2.2433 2.2436 2.2436 2.2742 2.2742 2.4212 2.4212 2.5045 2.5045 2.6970 2.6970 2.7283 2.7283 2.7368 2.7368 3.7722 3.7722 8.1695 8.1695 8.1900 8.1900 8.2268 8.2268 9.0076 9.0076 9.7456 9.7456 9.8790 9.8790 10.5873 10.5873 10.7176 10.7176 11.2534 11.2534 11.2585 11.2585 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 0.6756 0.6756 0.3151 0.3151 0.0299 0.0299 0.0000 0.0000 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 0.4899 ( 16051 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9210 -16.9210 -16.5881 -16.5881 -16.5874 -16.5874 -16.5164 -16.5164 -16.4854 -16.4854 -16.4775 -16.4775 -13.4343 -13.4343 -13.4275 -13.4275 -5.5273 -5.5273 -5.5254 -5.5254 -3.3906 -3.3906 -3.3781 -3.3781 -3.3698 -3.3698 -2.3473 -2.3473 -2.2643 -2.2643 -1.1393 -1.1393 -1.0199 -1.0199 -0.9479 -0.9479 -0.8844 -0.8844 -0.0476 -0.0476 0.5113 0.5113 0.6294 0.6294 0.6659 0.6659 1.1177 1.1177 1.3797 1.3797 1.4821 1.4821 1.5213 1.5213 1.5555 1.5555 1.9084 1.9084 2.2287 2.2287 2.2292 2.2292 2.3004 2.3004 2.4575 2.4575 2.5443 2.5443 2.6532 2.6532 2.6896 2.6896 2.7015 2.7015 4.1116 4.1116 8.1341 8.1341 8.1914 8.1914 8.2209 8.2209 8.9689 8.9689 9.5902 9.5902 9.9991 9.9991 11.0203 11.0203 11.2250 11.2250 11.9412 11.9412 11.9646 11.9646 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 0.9655 0.9655 0.2937 0.2937 0.0453 0.0453 0.0000 0.0000 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 0.2309-0.0816 ( 16058 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9436 -16.9436 -16.5862 -16.5862 -16.5859 -16.5859 -16.4994 -16.4994 -16.4841 -16.4841 -16.4785 -16.4785 -13.4322 -13.4322 -13.4137 -13.4137 -5.5296 -5.5296 -5.5289 -5.5289 -3.4130 -3.4130 -3.3870 -3.3870 -3.3852 -3.3852 -2.4281 -2.4281 -2.2447 -2.2447 -1.2666 -1.2666 -1.2211 -1.2211 -0.9339 -0.9339 -0.9132 -0.9132 -0.4403 -0.4403 0.7807 0.7807 0.8201 0.8201 1.0222 1.0222 1.3655 1.3655 1.4133 1.4133 1.4527 1.4527 1.5409 1.5409 1.6180 1.6180 2.1820 2.1820 2.2433 2.2433 2.2436 2.2436 2.2742 2.2742 2.4212 2.4212 2.5045 2.5045 2.6970 2.6970 2.7283 2.7283 2.7368 2.7368 3.7722 3.7722 8.1695 8.1695 8.1900 8.1900 8.2268 8.2268 9.0076 9.0076 9.7456 9.7456 9.8790 9.8790 10.5873 10.5873 10.7176 10.7176 11.2534 11.2534 11.2585 11.2585 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 0.6754 0.6754 0.3152 0.3152 0.0299 0.0299 0.0000 0.0000 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 0.1633 ( 16089 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9399 -16.9399 -16.5900 -16.5900 -16.5845 -16.5845 -16.4980 -16.4980 -16.4846 -16.4846 -16.4802 -16.4802 -13.4332 -13.4332 -13.4160 -13.4160 -5.5293 -5.5293 -5.5290 -5.5290 -3.4066 -3.4066 -3.3878 -3.3878 -3.3854 -3.3854 -2.4206 -2.4206 -2.2436 -2.2436 -1.2676 -1.2676 -1.1622 -1.1622 -0.9988 -0.9988 -0.8434 -0.8434 -0.3952 -0.3952 0.6173 0.6173 0.9574 0.9574 1.1972 1.1972 1.2705 1.2705 1.3822 1.3822 1.3829 1.3829 1.5362 1.5362 1.5387 1.5387 2.1775 2.1775 2.2087 2.2087 2.2618 2.2618 2.2757 2.2757 2.4127 2.4127 2.4477 2.4477 2.6872 2.6872 2.7242 2.7242 2.7404 2.7404 3.7667 3.7667 8.1810 8.1810 8.1886 8.1886 8.2329 8.2329 8.9396 8.9396 9.8282 9.8282 10.2911 10.2911 10.3077 10.3077 10.7189 10.7189 11.1777 11.1777 11.4235 11.4235 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 0.4712 0.4712 0.3389 0.3389 0.0193 0.0193 0.0000 0.0000 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 0.4082 ( 16055 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9214 -16.9214 -16.5951 -16.5951 -16.5854 -16.5854 -16.5058 -16.5058 -16.4871 -16.4871 -16.4802 -16.4802 -13.4359 -13.4359 -13.4271 -13.4271 -5.5282 -5.5282 -5.5268 -5.5268 -3.3879 -3.3879 -3.3829 -3.3829 -3.3762 -3.3762 -2.3625 -2.3625 -2.2515 -2.2515 -1.1832 -1.1832 -1.0103 -1.0103 -0.9553 -0.9553 -0.8114 -0.8114 -0.1675 -0.1675 0.5147 0.5147 0.7902 0.7902 0.9611 0.9611 1.1807 1.1807 1.3350 1.3350 1.3701 1.3701 1.4167 1.4167 1.4894 1.4894 1.9971 1.9971 2.1934 2.1934 2.2742 2.2742 2.2867 2.2867 2.3891 2.3891 2.4528 2.4528 2.6543 2.6543 2.6966 2.6966 2.7185 2.7185 3.8996 3.8996 8.1630 8.1630 8.1981 8.1981 8.2370 8.2370 9.0539 9.0539 9.7858 9.7858 10.1735 10.1735 10.8261 10.8261 11.0164 11.0164 11.5069 11.5069 12.0364 12.0364 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 0.7703 0.7703 0.2027 0.2027 0.0144 0.0144 0.0000 0.0000 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 0.2309-0.5715 ( 16064 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9135 -16.9135 -16.5950 -16.5950 -16.5875 -16.5875 -16.5105 -16.5105 -16.4882 -16.4882 -16.4798 -16.4798 -13.4351 -13.4351 -13.4333 -13.4333 -5.5278 -5.5278 -5.5253 -5.5253 -3.3865 -3.3865 -3.3774 -3.3774 -3.3687 -3.3687 -2.3220 -2.3220 -2.2677 -2.2677 -1.1398 -1.1398 -0.9765 -0.9765 -0.8797 -0.8797 -0.8079 -0.8079 -0.0636 -0.0636 0.4336 0.4336 0.6409 0.6409 0.9158 0.9158 1.0714 1.0714 1.2636 1.2636 1.3748 1.3748 1.4223 1.4223 1.5176 1.5176 1.9781 1.9781 2.2238 2.2238 2.2314 2.2314 2.2868 2.2868 2.3580 2.3580 2.4824 2.4824 2.6445 2.6445 2.6851 2.6851 2.6966 2.6966 3.9956 3.9956 8.1505 8.1505 8.1964 8.1964 8.2342 8.2342 9.0934 9.0934 9.7419 9.7419 10.1671 10.1671 10.9517 10.9517 11.2360 11.2360 12.0021 12.0021 12.1907 12.1907 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 0.8936 0.8936 0.2239 0.2239 0.0176 0.0176 0.0000 0.0000 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 0.2309-0.3266 ( 16035 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9278 -16.9278 -16.5889 -16.5889 -16.5878 -16.5878 -16.5052 -16.5052 -16.4873 -16.4873 -16.4790 -16.4790 -13.4347 -13.4347 -13.4230 -13.4230 -5.5285 -5.5285 -5.5267 -5.5267 -3.3953 -3.3953 -3.3813 -3.3813 -3.3782 -3.3782 -2.3807 -2.3807 -2.2496 -2.2496 -1.2019 -1.2019 -1.0622 -1.0622 -0.9672 -0.9672 -0.8546 -0.8546 -0.2238 -0.2238 0.5541 0.5541 0.6572 0.6572 1.1571 1.1571 1.2323 1.2323 1.2749 1.2749 1.3683 1.3683 1.4839 1.4839 1.5571 1.5571 2.0384 2.0384 2.2503 2.2503 2.2627 2.2627 2.2810 2.2810 2.3599 2.3599 2.4827 2.4827 2.6720 2.6720 2.7085 2.7085 2.7160 2.7160 3.9548 3.9548 8.1593 8.1593 8.1911 8.1911 8.2294 8.2294 8.9881 8.9881 9.6428 9.6428 10.1878 10.1878 10.6531 10.6531 11.0652 11.0652 11.4571 11.4571 11.7978 11.7978 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 0.8146 0.8146 0.2988 0.2988 0.0248 0.0248 0.0000 0.0000 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 0.4619-0.1633 ( 16051 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9210 -16.9210 -16.5881 -16.5881 -16.5874 -16.5874 -16.5164 -16.5164 -16.4854 -16.4854 -16.4775 -16.4775 -13.4343 -13.4343 -13.4275 -13.4275 -5.5273 -5.5273 -5.5254 -5.5254 -3.3906 -3.3906 -3.3781 -3.3781 -3.3698 -3.3698 -2.3473 -2.3473 -2.2643 -2.2643 -1.1393 -1.1393 -1.0199 -1.0199 -0.9479 -0.9479 -0.8844 -0.8844 -0.0476 -0.0476 0.5113 0.5113 0.6294 0.6294 0.6659 0.6659 1.1177 1.1177 1.3797 1.3797 1.4821 1.4821 1.5213 1.5213 1.5555 1.5555 1.9084 1.9084 2.2287 2.2287 2.2292 2.2292 2.3004 2.3004 2.4575 2.4575 2.5443 2.5443 2.6532 2.6532 2.6896 2.6896 2.7015 2.7015 4.1116 4.1116 8.1342 8.1342 8.1914 8.1914 8.2209 8.2209 8.9689 8.9689 9.5902 9.5902 9.9991 9.9991 11.0203 11.0203 11.2250 11.2250 11.9412 11.9412 11.9645 11.9645 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 0.9655 0.9655 0.2938 0.2938 0.0453 0.0453 0.0000 0.0000 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 0.0816 ( 16055 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9214 -16.9214 -16.5951 -16.5951 -16.5854 -16.5854 -16.5058 -16.5058 -16.4871 -16.4871 -16.4802 -16.4802 -13.4359 -13.4359 -13.4271 -13.4271 -5.5282 -5.5282 -5.5268 -5.5268 -3.3879 -3.3879 -3.3829 -3.3829 -3.3762 -3.3762 -2.3625 -2.3625 -2.2515 -2.2515 -1.1832 -1.1832 -1.0103 -1.0103 -0.9553 -0.9553 -0.8114 -0.8114 -0.1675 -0.1675 0.5147 0.5147 0.7902 0.7902 0.9611 0.9611 1.1807 1.1807 1.3350 1.3350 1.3701 1.3701 1.4167 1.4167 1.4894 1.4894 1.9971 1.9971 2.1934 2.1934 2.2742 2.2742 2.2867 2.2867 2.3891 2.3891 2.4528 2.4528 2.6543 2.6543 2.6966 2.6966 2.7185 2.7185 3.8996 3.8996 8.1630 8.1630 8.1981 8.1981 8.2370 8.2370 9.0539 9.0539 9.7858 9.7858 10.1735 10.1735 10.8261 10.8261 11.0164 11.0164 11.5069 11.5069 12.0364 12.0364 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 0.7701 0.7701 0.2028 0.2028 0.0144 0.0144 0.0000 0.0000 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 0.3266 ( 16029 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9141 -16.9141 -16.6043 -16.6043 -16.5837 -16.5837 -16.5013 -16.5013 -16.4881 -16.4881 -16.4820 -16.4820 -13.4384 -13.4384 -13.4320 -13.4320 -5.5300 -5.5300 -5.5266 -5.5266 -3.3925 -3.3925 -3.3819 -3.3819 -3.3709 -3.3709 -2.3489 -2.3489 -2.2482 -2.2482 -1.1577 -1.1577 -1.0740 -1.0740 -0.8040 -0.8040 -0.7368 -0.7368 -0.1796 -0.1796 0.6669 0.6669 0.9580 0.9580 1.0750 1.0750 1.1439 1.1439 1.1711 1.1711 1.2771 1.2771 1.3274 1.3274 1.3356 1.3356 1.9709 1.9709 2.1514 2.1514 2.2383 2.2383 2.2697 2.2697 2.3944 2.3944 2.4297 2.4297 2.6359 2.6359 2.6828 2.6828 2.7337 2.7337 3.6077 3.6077 8.1655 8.1655 8.2273 8.2273 8.2637 8.2637 9.2814 9.2814 10.2096 10.2096 10.3605 10.3605 10.7124 10.7124 10.7777 10.7777 11.4370 11.4370 12.1115 12.1115 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 0.7360 0.7360 0.0289 0.0289 0.0020 0.0020 0.0000 0.0000 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 0.4619-0.6532 ( 16020 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9091 -16.9091 -16.6047 -16.6047 -16.5851 -16.5851 -16.5012 -16.5012 -16.4902 -16.4902 -16.4828 -16.4828 -13.4382 -13.4382 -13.4354 -13.4354 -5.5298 -5.5298 -5.5257 -5.5257 -3.3926 -3.3926 -3.3782 -3.3782 -3.3663 -3.3663 -2.3252 -2.3252 -2.2546 -2.2546 -1.1463 -1.1463 -1.0259 -1.0259 -0.7696 -0.7696 -0.7133 -0.7133 -0.1696 -0.1696 0.6550 0.6550 0.7830 0.7830 1.0256 1.0256 1.1653 1.1653 1.1740 1.1740 1.2736 1.2736 1.2972 1.2972 1.3337 1.3337 2.0559 2.0559 2.1773 2.1773 2.2061 2.2061 2.2690 2.2690 2.3044 2.3044 2.4282 2.4282 2.6317 2.6317 2.6760 2.6760 2.7176 2.7176 3.6793 3.6793 8.1620 8.1620 8.2221 8.2221 8.2594 8.2594 9.3704 9.3704 10.0806 10.0806 10.2798 10.2798 10.7529 10.7529 11.0693 11.0693 11.6757 11.6757 11.9159 11.9159 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 0.7835 0.7835 0.0418 0.0418 0.0028 0.0028 0.0000 0.0000 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 0.4619-0.4082 ( 16064 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2992 -31.2992 -16.9135 -16.9135 -16.5950 -16.5950 -16.5875 -16.5875 -16.5105 -16.5105 -16.4882 -16.4882 -16.4798 -16.4798 -13.4351 -13.4351 -13.4333 -13.4333 -5.5278 -5.5278 -5.5253 -5.5253 -3.3865 -3.3865 -3.3774 -3.3774 -3.3688 -3.3688 -2.3220 -2.3220 -2.2677 -2.2677 -1.1398 -1.1398 -0.9765 -0.9765 -0.8797 -0.8797 -0.8079 -0.8079 -0.0636 -0.0636 0.4336 0.4336 0.6409 0.6409 0.9158 0.9158 1.0714 1.0714 1.2636 1.2636 1.3748 1.3748 1.4223 1.4223 1.5176 1.5176 1.9781 1.9781 2.2238 2.2238 2.2314 2.2314 2.2868 2.2868 2.3580 2.3580 2.4824 2.4824 2.6445 2.6445 2.6851 2.6851 2.6966 2.6966 3.9956 3.9956 8.1505 8.1505 8.1964 8.1964 8.2342 8.2342 9.0934 9.0934 9.7419 9.7419 10.1671 10.1671 10.9517 10.9517 11.2360 11.2360 12.0021 12.0021 12.1907 12.1908 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 0.8936 0.8936 0.2239 0.2239 0.0176 0.0176 0.0000 0.0000 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 0.3464-0.2449 ( 16055 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9214 -16.9214 -16.5951 -16.5951 -16.5854 -16.5854 -16.5058 -16.5058 -16.4871 -16.4871 -16.4802 -16.4802 -13.4359 -13.4359 -13.4271 -13.4271 -5.5282 -5.5282 -5.5268 -5.5268 -3.3879 -3.3879 -3.3829 -3.3829 -3.3762 -3.3762 -2.3625 -2.3625 -2.2515 -2.2515 -1.1832 -1.1832 -1.0103 -1.0103 -0.9553 -0.9553 -0.8114 -0.8114 -0.1675 -0.1675 0.5147 0.5147 0.7902 0.7902 0.9611 0.9611 1.1807 1.1807 1.3350 1.3350 1.3701 1.3701 1.4167 1.4167 1.4894 1.4894 1.9971 1.9971 2.1934 2.1934 2.2742 2.2742 2.2867 2.2867 2.3891 2.3891 2.4528 2.4528 2.6543 2.6543 2.6966 2.6966 2.7185 2.7185 3.8996 3.8996 8.1630 8.1630 8.1981 8.1981 8.2370 8.2370 9.0539 9.0539 9.7858 9.7858 10.1735 10.1735 10.8261 10.8261 11.0164 11.0164 11.5069 11.5069 12.0364 12.0364 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 0.7702 0.7702 0.2028 0.2028 0.0144 0.0144 0.0000 0.0000 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 ( 16035 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9278 -16.9278 -16.5889 -16.5889 -16.5878 -16.5878 -16.5052 -16.5052 -16.4873 -16.4873 -16.4790 -16.4790 -13.4347 -13.4347 -13.4230 -13.4230 -5.5285 -5.5285 -5.5267 -5.5267 -3.3953 -3.3953 -3.3813 -3.3813 -3.3782 -3.3782 -2.3807 -2.3807 -2.2496 -2.2496 -1.2019 -1.2019 -1.0622 -1.0622 -0.9672 -0.9672 -0.8546 -0.8546 -0.2238 -0.2238 0.5541 0.5541 0.6572 0.6572 1.1571 1.1571 1.2323 1.2323 1.2749 1.2749 1.3683 1.3683 1.4839 1.4839 1.5570 1.5570 2.0384 2.0384 2.2503 2.2503 2.2627 2.2627 2.2810 2.2810 2.3599 2.3599 2.4827 2.4827 2.6720 2.6720 2.7085 2.7085 2.7160 2.7160 3.9548 3.9548 8.1593 8.1593 8.1911 8.1911 8.2294 8.2294 8.9881 8.9881 9.6428 9.6428 10.1878 10.1878 10.6531 10.6531 11.0652 11.0652 11.4571 11.4571 11.7978 11.7978 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 0.8145 0.8145 0.2988 0.2988 0.0248 0.0248 0.0000 0.0000 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 0.3464-0.7348 ( 16026 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9108 -16.9108 -16.6012 -16.6012 -16.5862 -16.5862 -16.5028 -16.5028 -16.4895 -16.4895 -16.4831 -16.4831 -13.4373 -13.4373 -13.4343 -13.4343 -5.5291 -5.5291 -5.5255 -5.5255 -3.3900 -3.3900 -3.3768 -3.3768 -3.3687 -3.3687 -2.3260 -2.3260 -2.2568 -2.2568 -1.1519 -1.1519 -0.9936 -0.9936 -0.8207 -0.8207 -0.7428 -0.7428 -0.1487 -0.1487 0.5158 0.5158 0.7638 0.7638 1.0763 1.0763 1.1557 1.1557 1.2009 1.2009 1.2148 1.2148 1.3181 1.3181 1.4421 1.4421 2.0704 2.0704 2.2020 2.2020 2.2212 2.2212 2.2872 2.2872 2.3133 2.3133 2.3872 2.3872 2.6377 2.6377 2.6856 2.6856 2.7037 2.7037 3.8128 3.8128 8.1668 8.1668 8.2006 8.2006 8.2533 8.2533 9.2383 9.2383 9.9240 9.9240 10.3475 10.3475 10.7068 10.7068 11.1767 11.1767 11.7654 11.7654 12.0542 12.0543 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 0.7173 0.7173 0.1748 0.1748 0.0044 0.0044 0.0000 0.0000 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 0.0816 ( 16064 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2992 -31.2992 -16.9135 -16.9135 -16.5950 -16.5950 -16.5875 -16.5875 -16.5105 -16.5105 -16.4882 -16.4882 -16.4798 -16.4798 -13.4351 -13.4351 -13.4333 -13.4333 -5.5278 -5.5278 -5.5253 -5.5253 -3.3865 -3.3865 -3.3774 -3.3774 -3.3688 -3.3688 -2.3220 -2.3220 -2.2677 -2.2677 -1.1398 -1.1398 -0.9765 -0.9765 -0.8797 -0.8797 -0.8079 -0.8079 -0.0636 -0.0636 0.4336 0.4336 0.6409 0.6409 0.9158 0.9158 1.0714 1.0714 1.2636 1.2636 1.3748 1.3748 1.4223 1.4223 1.5176 1.5176 1.9781 1.9781 2.2238 2.2238 2.2314 2.2314 2.2868 2.2868 2.3580 2.3580 2.4824 2.4824 2.6445 2.6445 2.6851 2.6851 2.6966 2.6966 3.9956 3.9956 8.1505 8.1505 8.1964 8.1964 8.2342 8.2342 9.0934 9.0934 9.7419 9.7419 10.1671 10.1671 10.9517 10.9517 11.2360 11.2360 12.0021 12.0021 12.1907 12.1907 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 0.8936 0.8936 0.2239 0.2239 0.0176 0.0176 0.0000 0.0000 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 0.5715 ( 16026 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9108 -16.9108 -16.6012 -16.6012 -16.5862 -16.5862 -16.5028 -16.5028 -16.4895 -16.4895 -16.4831 -16.4831 -13.4373 -13.4373 -13.4343 -13.4343 -5.5291 -5.5291 -5.5255 -5.5255 -3.3900 -3.3900 -3.3768 -3.3768 -3.3687 -3.3687 -2.3260 -2.3260 -2.2568 -2.2568 -1.1519 -1.1519 -0.9936 -0.9936 -0.8207 -0.8207 -0.7428 -0.7428 -0.1487 -0.1487 0.5158 0.5158 0.7638 0.7638 1.0763 1.0763 1.1557 1.1557 1.2009 1.2009 1.2148 1.2148 1.3181 1.3181 1.4421 1.4421 2.0704 2.0704 2.2020 2.2020 2.2212 2.2212 2.2872 2.2872 2.3133 2.3133 2.3872 2.3872 2.6377 2.6377 2.6856 2.6856 2.7037 2.7037 3.8128 3.8128 8.1668 8.1668 8.2006 8.2006 8.2533 8.2533 9.2383 9.2383 9.9240 9.9240 10.3475 10.3475 10.7068 10.7068 11.1767 11.1767 11.7654 11.7655 12.0544 12.0545 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 0.7172 0.7172 0.1748 0.1748 0.0044 0.0044 0.0000 0.0000 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 = 0.2000-0.5774-0.4082 ( 16020 PWs) bands (ev): -57.6697 -57.6697 -32.1201 -32.1201 -31.2992 -31.2992 -31.2991 -31.2991 -16.9091 -16.9091 -16.6047 -16.6047 -16.5851 -16.5851 -16.5012 -16.5012 -16.4902 -16.4902 -16.4828 -16.4828 -13.4382 -13.4382 -13.4354 -13.4354 -5.5298 -5.5298 -5.5257 -5.5257 -3.3926 -3.3926 -3.3782 -3.3782 -3.3663 -3.3663 -2.3252 -2.3252 -2.2546 -2.2546 -1.1463 -1.1463 -1.0259 -1.0259 -0.7696 -0.7696 -0.7133 -0.7133 -0.1696 -0.1696 0.6550 0.6550 0.7830 0.7830 1.0256 1.0256 1.1653 1.1653 1.1740 1.1740 1.2736 1.2736 1.2972 1.2972 1.3337 1.3337 2.0559 2.0559 2.1773 2.1773 2.2061 2.2061 2.2690 2.2690 2.3044 2.3044 2.4282 2.4282 2.6317 2.6317 2.6760 2.6760 2.7176 2.7176 3.6793 3.6793 8.1620 8.1620 8.2221 8.2221 8.2594 8.2594 9.3704 9.3704 10.0806 10.0806 10.2798 10.2798 10.7529 10.7529 11.0693 11.0693 11.6757 11.6757 11.9159 11.9159 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 0.7835 0.7835 0.0418 0.0418 0.0028 0.0028 0.0000 0.0000 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 8.1795 ev ! total energy = -634.07864191 Ry Harris-Foulkes estimate = -634.07864192 Ry estimated scf accuracy < 5.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -358.73571216 Ry hartree contribution = 226.49823644 Ry xc contribution = -122.87887834 Ry ewald contribution = -378.96017609 Ry smearing contrib. (-TS) = -0.00211176 Ry convergence has been achieved in 12 iterations Writing output data file Cs2TlVF6.save init_run : 4.72s CPU 5.04s WALL ( 1 calls) electrons : 149.04s CPU 154.33s WALL ( 1 calls) Called by init_run: wfcinit : 3.24s CPU 3.32s WALL ( 1 calls) potinit : 0.10s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 122.16s CPU 123.19s WALL ( 12 calls) sum_band : 21.52s CPU 23.40s WALL ( 12 calls) v_of_rho : 0.30s CPU 0.30s WALL ( 13 calls) v_h : 0.03s CPU 0.03s WALL ( 13 calls) v_xc : 0.27s CPU 0.28s WALL ( 13 calls) newd : 5.10s CPU 7.48s WALL ( 13 calls) mix_rho : 0.20s CPU 0.21s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.68s CPU 0.69s WALL ( 475 calls) cegterg : 112.28s CPU 112.95s WALL ( 228 calls) Called by sum_band: sum_band:bec : 0.75s CPU 0.81s WALL ( 228 calls) addusdens : 2.47s CPU 4.26s WALL ( 12 calls) Called by *egterg: h_psi : 76.81s CPU 77.20s WALL ( 1073 calls) s_psi : 4.86s CPU 4.77s WALL ( 1073 calls) g_psi : 0.14s CPU 0.19s WALL ( 826 calls) cdiaghg : 16.42s CPU 16.65s WALL ( 1054 calls) cegterg:over : 5.33s CPU 5.28s WALL ( 826 calls) cegterg:upda : 5.06s CPU 5.11s WALL ( 826 calls) cegterg:last : 1.88s CPU 1.83s WALL ( 228 calls) cdiaghg:chol : 0.97s CPU 0.99s WALL ( 1054 calls) cdiaghg:inve : 0.72s CPU 0.74s WALL ( 1054 calls) cdiaghg:para : 1.25s CPU 1.30s WALL ( 2108 calls) Called by h_psi: h_psi:vloc : 62.80s CPU 63.30s WALL ( 1073 calls) h_psi:vnl : 13.48s CPU 13.37s WALL ( 1073 calls) add_vuspsi : 7.10s CPU 7.12s WALL ( 1073 calls) General routines calbec : 8.86s CPU 8.67s WALL ( 1301 calls) fft : 0.87s CPU 0.86s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 68.81s CPU 69.22s WALL ( 282584 calls) interpolate : 0.22s CPU 0.21s WALL ( 100 calls) Parallel routines fft_scatter : 22.13s CPU 22.53s WALL ( 283071 calls) PWSCF : 2m40.52s CPU 2m48.25s WALL This run was terminated on: 17:40:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=