Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:44: 1 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 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 61 50 14 1915 1426 216 Max 62 51 15 1919 1450 220 Sum 2221 1813 517 69041 51733 7823 bravais-lattice index = 14 lattice parameter (alat) = 9.9710 a.u. unit-cell volume = 700.9745 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 67.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.971008 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 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 atomic species valence mass pseudopotential Tl 13.00 204.38330 Tl( 1.00) Na 9.00 22.98980 Na( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) 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 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.5000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( -0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( -0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 69041 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 51733 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 374, 52) NL pseudopotentials 0.27 Mb ( 187, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1919) G-vector shells 0.00 Mb ( 494) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 374, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.15 Mb ( 96, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 43.98345, renormalised to 44.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 33.3 Mb Self-consistent Calculation iteration # 1 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.24E-05, avg # of iterations = 4.8 total cpu time spent up to now is 13.9 secs total energy = -427.64816568 Ry Harris-Foulkes estimate = -427.66061474 Ry estimated scf accuracy < 0.02608869 Ry iteration # 2 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.93E-05, avg # of iterations = 2.0 total cpu time spent up to now is 18.4 secs total energy = -427.65216948 Ry Harris-Foulkes estimate = -427.65427661 Ry estimated scf accuracy < 0.00352516 Ry iteration # 3 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.01E-06, avg # of iterations = 2.0 total cpu time spent up to now is 23.0 secs total energy = -427.65308072 Ry Harris-Foulkes estimate = -427.65323512 Ry estimated scf accuracy < 0.00040590 Ry iteration # 4 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 3.2 total cpu time spent up to now is 28.2 secs total energy = -427.65285101 Ry Harris-Foulkes estimate = -427.65338474 Ry estimated scf accuracy < 0.01908680 Ry iteration # 5 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs total energy = -427.65315034 Ry Harris-Foulkes estimate = -427.65317089 Ry estimated scf accuracy < 0.00080572 Ry iteration # 6 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-07, avg # of iterations = 2.0 total cpu time spent up to now is 36.6 secs total energy = -427.65316099 Ry Harris-Foulkes estimate = -427.65316103 Ry estimated scf accuracy < 0.00000079 Ry iteration # 7 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.9 total cpu time spent up to now is 41.9 secs total energy = -427.65316125 Ry Harris-Foulkes estimate = -427.65316125 Ry estimated scf accuracy < 0.00000018 Ry iteration # 8 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 2.0 total cpu time spent up to now is 45.8 secs total energy = -427.65316125 Ry Harris-Foulkes estimate = -427.65316125 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 67.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.91E-11, avg # of iterations = 1.4 total cpu time spent up to now is 49.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6423 PWs) bands (ev): -45.3919 -45.3919 -45.3830 -45.3830 -17.4595 -17.4595 -17.4205 -17.4205 -17.2817 -17.2817 -17.2817 -17.2817 -17.2419 -17.2419 -17.2419 -17.2419 -5.0765 -5.0765 -5.0765 -5.0765 -5.0048 -5.0048 -5.0048 -5.0048 -3.1024 -3.1024 -2.8911 -2.8911 -2.8911 -2.8911 -2.7673 -2.7673 -2.7673 -2.7673 -2.6678 -2.6678 -1.0866 -1.0866 5.1076 5.1076 7.6531 7.6531 8.8657 8.8657 9.0931 9.0931 9.0931 9.0931 9.7635 9.7635 9.7635 9.7635 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 0.9950 0.9950 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 0.2041 ( 6489 PWs) bands (ev): -45.3915 -45.3915 -45.3834 -45.3834 -17.4582 -17.4582 -17.4234 -17.4234 -17.2832 -17.2832 -17.2787 -17.2787 -17.2443 -17.2443 -17.2408 -17.2408 -5.0796 -5.0796 -5.0725 -5.0725 -5.0094 -5.0094 -5.0006 -5.0006 -3.0860 -3.0860 -2.9238 -2.9238 -2.8962 -2.8962 -2.7562 -2.7562 -2.7481 -2.7481 -2.6802 -2.6802 -0.8675 -0.8675 4.4173 4.4173 7.3487 7.3487 7.6686 7.6686 8.5325 8.5325 9.6498 9.6498 10.1831 10.1831 10.3606 10.3606 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 0.9845 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 6477 PWs) bands (ev): -45.3904 -45.3904 -45.3845 -45.3845 -17.4547 -17.4547 -17.4296 -17.4296 -17.2855 -17.2855 -17.2711 -17.2711 -17.2502 -17.2502 -17.2384 -17.2384 -5.0845 -5.0845 -5.0620 -5.0620 -5.0206 -5.0206 -4.9931 -4.9931 -3.0512 -3.0512 -2.9728 -2.9728 -2.9039 -2.9039 -2.7357 -2.7357 -2.7278 -2.7278 -2.7040 -2.7040 -0.2705 -0.2705 3.0453 3.0453 6.7436 6.7436 7.1042 7.1042 8.0269 8.0269 9.9456 9.9456 10.3682 10.3682 11.1174 11.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 6478 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4521 -17.4521 -17.4334 -17.4334 -17.2865 -17.2865 -17.2648 -17.2648 -17.2556 -17.2556 -17.2375 -17.2375 -5.0865 -5.0865 -5.0540 -5.0540 -5.0291 -5.0291 -4.9898 -4.9898 -3.0312 -3.0312 -2.9949 -2.9949 -2.9072 -2.9072 -2.7261 -2.7261 -2.7260 -2.7260 -2.7124 -2.7124 0.2366 0.2366 2.2105 2.2105 6.5360 6.5360 6.9311 6.9311 7.8521 7.8521 9.9123 9.9123 10.2002 10.2002 11.0447 11.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 6489 PWs) bands (ev): -45.3915 -45.3915 -45.3834 -45.3834 -17.4582 -17.4582 -17.4234 -17.4234 -17.2832 -17.2832 -17.2787 -17.2787 -17.2443 -17.2443 -17.2408 -17.2408 -5.0796 -5.0796 -5.0725 -5.0725 -5.0094 -5.0094 -5.0006 -5.0006 -3.0860 -3.0860 -2.9238 -2.9238 -2.8962 -2.8962 -2.7562 -2.7562 -2.7481 -2.7481 -2.6802 -2.6802 -0.8675 -0.8675 4.4173 4.4173 7.3487 7.3487 7.6686 7.6686 8.5325 8.5325 9.6498 9.6498 10.1831 10.1831 10.3606 10.3606 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 0.9845 0.9845 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 6487 PWs) bands (ev): -45.3914 -45.3914 -45.3836 -45.3836 -17.4577 -17.4577 -17.4244 -17.4244 -17.2813 -17.2813 -17.2803 -17.2803 -17.2430 -17.2430 -17.2421 -17.2421 -5.0769 -5.0769 -5.0752 -5.0752 -5.0068 -5.0068 -5.0030 -5.0030 -3.0797 -3.0797 -2.9293 -2.9293 -2.9009 -2.9009 -2.7546 -2.7546 -2.7491 -2.7491 -2.6770 -2.6770 -0.7942 -0.7942 4.2860 4.2860 7.1502 7.1502 7.4803 7.4803 8.3197 8.3197 9.1990 9.1990 10.9302 10.9302 11.0326 11.0326 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 6464 PWs) bands (ev): -45.3904 -45.3904 -45.3845 -45.3845 -17.4547 -17.4547 -17.4295 -17.4295 -17.2838 -17.2838 -17.2740 -17.2740 -17.2477 -17.2477 -17.2397 -17.2397 -5.0821 -5.0821 -5.0664 -5.0664 -5.0169 -5.0169 -4.9953 -4.9953 -3.0497 -3.0497 -2.9659 -2.9659 -2.9049 -2.9049 -2.7735 -2.7735 -2.7261 -2.7261 -2.6729 -2.6729 -0.3135 -0.3135 3.2848 3.2848 6.2660 6.2660 6.9537 6.9537 8.4837 8.4837 9.2531 9.2531 10.6645 10.6645 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 6492 PWs) bands (ev): -45.3894 -45.3894 -45.3855 -45.3855 -17.4512 -17.4512 -17.4348 -17.4348 -17.2861 -17.2861 -17.2654 -17.2654 -17.2552 -17.2552 -17.2377 -17.2377 -5.0860 -5.0860 -5.0538 -5.0538 -5.0315 -5.0315 -4.9885 -4.9885 -3.0325 -3.0325 -2.9803 -2.9803 -2.9049 -2.9049 -2.7938 -2.7938 -2.7272 -2.7272 -2.6568 -2.6568 0.3367 0.3367 2.2545 2.2545 5.6199 5.6199 6.9058 6.9058 8.2117 8.2117 9.7838 9.7838 10.8425 10.8425 11.5909 11.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 6494 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4523 -17.4523 -17.4333 -17.4333 -17.2861 -17.2861 -17.2668 -17.2668 -17.2540 -17.2540 -17.2378 -17.2378 -5.0859 -5.0859 -5.0553 -5.0553 -5.0300 -5.0300 -4.9887 -4.9887 -3.0369 -3.0369 -2.9798 -2.9798 -2.8991 -2.8991 -2.7939 -2.7939 -2.7247 -2.7247 -2.6609 -2.6609 0.1361 0.1361 2.5459 2.5459 5.5605 5.5605 7.2569 7.2569 8.1729 8.1729 10.0376 10.0376 10.5399 10.5399 11.6184 11.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 6465 PWs) bands (ev): -45.3908 -45.3908 -45.3841 -45.3841 -17.4560 -17.4560 -17.4273 -17.4273 -17.2843 -17.2843 -17.2746 -17.2746 -17.2473 -17.2473 -17.2395 -17.2395 -5.0825 -5.0825 -5.0667 -5.0667 -5.0165 -5.0165 -4.9952 -4.9952 -3.0629 -3.0629 -2.9565 -2.9565 -2.8966 -2.8966 -2.7716 -2.7716 -2.7231 -2.7231 -2.6820 -2.6820 -0.5177 -0.5177 3.6515 3.6515 6.2280 6.2280 7.7549 7.7549 8.3424 8.3424 9.9999 9.9999 10.0867 10.0867 10.8751 10.8751 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 0.1003 0.1003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 6477 PWs) bands (ev): -45.3904 -45.3904 -45.3845 -45.3845 -17.4547 -17.4547 -17.4296 -17.4296 -17.2855 -17.2855 -17.2711 -17.2711 -17.2502 -17.2502 -17.2384 -17.2384 -5.0845 -5.0845 -5.0620 -5.0620 -5.0206 -5.0206 -4.9931 -4.9931 -3.0512 -3.0512 -2.9728 -2.9728 -2.9039 -2.9039 -2.7357 -2.7357 -2.7278 -2.7278 -2.7040 -2.7040 -0.2705 -0.2705 3.0453 3.0453 6.7436 6.7436 7.1042 7.1042 8.0269 8.0269 9.9456 9.9456 10.3682 10.3682 11.1174 11.1174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 6464 PWs) bands (ev): -45.3904 -45.3904 -45.3845 -45.3845 -17.4547 -17.4547 -17.4295 -17.4295 -17.2838 -17.2838 -17.2740 -17.2740 -17.2477 -17.2477 -17.2397 -17.2397 -5.0821 -5.0821 -5.0664 -5.0664 -5.0169 -5.0169 -4.9953 -4.9953 -3.0497 -3.0497 -2.9659 -2.9659 -2.9049 -2.9049 -2.7735 -2.7735 -2.7261 -2.7261 -2.6729 -2.6729 -0.3135 -0.3135 3.2848 3.2848 6.2660 6.2660 6.9537 6.9537 8.4837 8.4837 9.2531 9.2531 10.6645 10.6645 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 6462 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4521 -17.4521 -17.4333 -17.4333 -17.2795 -17.2795 -17.2778 -17.2778 -17.2442 -17.2442 -17.2428 -17.2428 -5.0762 -5.0762 -5.0729 -5.0729 -5.0093 -5.0093 -5.0023 -5.0023 -3.0255 -3.0255 -2.9760 -2.9760 -2.9181 -2.9181 -2.8038 -2.8038 -2.7046 -2.7046 -2.6637 -2.6637 0.0375 0.0375 2.7930 2.7930 6.3621 6.3621 6.4719 6.4719 7.6165 7.6165 8.4487 8.4487 11.9040 11.9040 12.8021 12.8021 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 6501 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4482 -17.4482 -17.4386 -17.4386 -17.2834 -17.2834 -17.2706 -17.2706 -17.2502 -17.2502 -17.2396 -17.2396 -5.0821 -5.0821 -5.0624 -5.0624 -5.0232 -5.0232 -4.9929 -4.9929 -3.0225 -3.0225 -2.9664 -2.9664 -2.9101 -2.9101 -2.8434 -2.8434 -2.7108 -2.7108 -2.6388 -2.6388 0.6824 0.6824 1.9781 1.9781 5.4900 5.4900 6.3505 6.3505 7.8325 7.8325 8.9630 8.9630 11.7995 11.7995 12.6531 12.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 6517 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4483 -17.4483 -17.4386 -17.4386 -17.2859 -17.2859 -17.2624 -17.2624 -17.2580 -17.2580 -17.2377 -17.2377 -5.0860 -5.0860 -5.0487 -5.0487 -5.0391 -5.0391 -4.9864 -4.9864 -3.0341 -3.0341 -2.9562 -2.9562 -2.8959 -2.8959 -2.8513 -2.8513 -2.7277 -2.7277 -2.6282 -2.6282 0.7568 0.7568 1.9153 1.9153 4.9808 4.9808 6.6783 6.6783 7.9981 7.9981 10.5745 10.5745 11.3683 11.3683 11.8092 11.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 6494 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4523 -17.4523 -17.4333 -17.4333 -17.2861 -17.2861 -17.2668 -17.2668 -17.2540 -17.2540 -17.2378 -17.2378 -5.0859 -5.0859 -5.0553 -5.0553 -5.0300 -5.0300 -4.9887 -4.9887 -3.0369 -3.0369 -2.9798 -2.9798 -2.8991 -2.8991 -2.7939 -2.7939 -2.7247 -2.7247 -2.6609 -2.6609 0.1361 0.1361 2.5459 2.5459 5.5605 5.5605 7.2569 7.2569 8.1729 8.1729 10.0376 10.0376 10.5399 10.5399 11.6184 11.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 6478 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4521 -17.4521 -17.4334 -17.4334 -17.2865 -17.2865 -17.2648 -17.2648 -17.2556 -17.2556 -17.2375 -17.2375 -5.0865 -5.0865 -5.0540 -5.0540 -5.0291 -5.0291 -4.9898 -4.9898 -3.0312 -3.0312 -2.9949 -2.9949 -2.9072 -2.9072 -2.7261 -2.7261 -2.7260 -2.7260 -2.7124 -2.7124 0.2366 0.2366 2.2105 2.2105 6.5360 6.5360 6.9311 6.9311 7.8521 7.8521 9.9123 9.9123 10.2002 10.2002 11.0447 11.0447 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 6492 PWs) bands (ev): -45.3894 -45.3894 -45.3855 -45.3855 -17.4512 -17.4512 -17.4348 -17.4348 -17.2861 -17.2861 -17.2654 -17.2654 -17.2552 -17.2552 -17.2377 -17.2377 -5.0860 -5.0860 -5.0538 -5.0538 -5.0315 -5.0315 -4.9885 -4.9885 -3.0325 -3.0325 -2.9803 -2.9803 -2.9049 -2.9049 -2.7938 -2.7938 -2.7272 -2.7272 -2.6568 -2.6568 0.3367 0.3367 2.2545 2.2545 5.6199 5.6199 6.9058 6.9058 8.2117 8.2117 9.7838 9.7838 10.8425 10.8425 11.5909 11.5909 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 6501 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4482 -17.4482 -17.4386 -17.4386 -17.2834 -17.2834 -17.2706 -17.2706 -17.2502 -17.2502 -17.2396 -17.2396 -5.0821 -5.0821 -5.0624 -5.0624 -5.0232 -5.0232 -4.9929 -4.9929 -3.0225 -3.0225 -2.9664 -2.9664 -2.9101 -2.9101 -2.8434 -2.8434 -2.7108 -2.7108 -2.6388 -2.6388 0.6824 0.6824 1.9781 1.9781 5.4900 5.4900 6.3505 6.3505 7.8325 7.8325 8.9630 8.9630 11.7995 11.7995 12.6531 12.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 6466 PWs) bands (ev): -45.3875 -45.3875 -45.3875 -45.3875 -17.4435 -17.4435 -17.4435 -17.4435 -17.2777 -17.2777 -17.2777 -17.2777 -17.2440 -17.2440 -17.2440 -17.2440 -5.0737 -5.0737 -5.0737 -5.0737 -5.0068 -5.0068 -5.0068 -5.0068 -2.9949 -2.9949 -2.9949 -2.9949 -2.8831 -2.8831 -2.8831 -2.8831 -2.6672 -2.6672 -2.6672 -2.6672 1.2919 1.2919 1.2919 1.2919 6.0910 6.0910 6.0910 6.0910 7.6667 7.6667 7.6667 7.6667 13.4819 13.4819 13.4819 13.4819 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9865 0.9865 0.9865 0.9865 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 6464 PWs) bands (ev): -45.3904 -45.3904 -45.3845 -45.3845 -17.4547 -17.4547 -17.4295 -17.4295 -17.2838 -17.2838 -17.2740 -17.2740 -17.2477 -17.2477 -17.2397 -17.2397 -5.0821 -5.0821 -5.0664 -5.0664 -5.0169 -5.0169 -4.9953 -4.9953 -3.0497 -3.0497 -2.9659 -2.9659 -2.9049 -2.9049 -2.7735 -2.7735 -2.7261 -2.7261 -2.6729 -2.6729 -0.3135 -0.3135 3.2848 3.2848 6.2660 6.2660 6.9537 6.9537 8.4837 8.4837 9.2531 9.2531 10.6645 10.6645 11.3574 11.3574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6465 PWs) bands (ev): -45.3908 -45.3908 -45.3841 -45.3841 -17.4560 -17.4560 -17.4273 -17.4273 -17.2843 -17.2843 -17.2746 -17.2746 -17.2473 -17.2473 -17.2395 -17.2395 -5.0825 -5.0825 -5.0667 -5.0667 -5.0165 -5.0165 -4.9952 -4.9952 -3.0629 -3.0629 -2.9565 -2.9565 -2.8966 -2.8966 -2.7716 -2.7716 -2.7231 -2.7231 -2.6820 -2.6820 -0.5177 -0.5177 3.6515 3.6515 6.2280 6.2280 7.7549 7.7549 8.3424 8.3424 9.9999 9.9999 10.0867 10.0867 10.8751 10.8751 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 0.1003 0.1003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 6479 PWs) bands (ev): -45.3894 -45.3894 -45.3855 -45.3855 -17.4512 -17.4512 -17.4347 -17.4347 -17.2849 -17.2849 -17.2689 -17.2689 -17.2519 -17.2519 -17.2385 -17.2385 -5.0843 -5.0843 -5.0589 -5.0589 -5.0271 -5.0271 -4.9900 -4.9900 -3.0318 -3.0318 -2.9729 -2.9729 -2.9031 -2.9031 -2.8162 -2.8162 -2.7251 -2.7251 -2.6443 -2.6443 0.2470 0.2470 2.5111 2.5111 5.4667 5.4667 6.5066 6.5066 8.8485 8.8485 9.3676 9.3676 10.3922 10.3922 12.2660 12.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 6498 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4483 -17.4483 -17.4385 -17.4385 -17.2859 -17.2859 -17.2624 -17.2624 -17.2579 -17.2579 -17.2377 -17.2377 -5.0859 -5.0859 -5.0493 -5.0493 -5.0385 -5.0385 -4.9864 -4.9864 -3.0339 -3.0339 -2.9558 -2.9558 -2.9017 -2.9017 -2.8428 -2.8428 -2.7323 -2.7323 -2.6268 -2.6268 0.7595 0.7595 1.9049 1.9049 5.1395 5.1395 6.2043 6.2043 8.9205 8.9205 9.8253 9.8253 10.9873 10.9873 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 6492 PWs) bands (ev): -45.3894 -45.3894 -45.3855 -45.3855 -17.4512 -17.4512 -17.4348 -17.4348 -17.2861 -17.2861 -17.2654 -17.2654 -17.2552 -17.2552 -17.2377 -17.2377 -5.0860 -5.0860 -5.0538 -5.0538 -5.0315 -5.0315 -4.9885 -4.9885 -3.0325 -3.0325 -2.9803 -2.9803 -2.9049 -2.9049 -2.7938 -2.7938 -2.7272 -2.7272 -2.6568 -2.6568 0.3367 0.3367 2.2545 2.2545 5.6199 5.6199 6.9059 6.9059 8.2117 8.2117 9.7838 9.7838 10.8425 10.8425 11.5909 11.5910 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 6494 PWs) bands (ev): -45.3897 -45.3897 -45.3852 -45.3852 -17.4523 -17.4523 -17.4333 -17.4333 -17.2861 -17.2861 -17.2668 -17.2668 -17.2540 -17.2540 -17.2378 -17.2378 -5.0859 -5.0859 -5.0553 -5.0553 -5.0300 -5.0300 -4.9887 -4.9887 -3.0369 -3.0369 -2.9798 -2.9798 -2.8991 -2.8991 -2.7939 -2.7939 -2.7247 -2.7247 -2.6609 -2.6609 0.1361 0.1361 2.5459 2.5459 5.5605 5.5605 7.2569 7.2569 8.1729 8.1729 10.0376 10.0376 10.5399 10.5399 11.6184 11.6184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 6479 PWs) bands (ev): -45.3894 -45.3894 -45.3855 -45.3855 -17.4512 -17.4512 -17.4347 -17.4347 -17.2849 -17.2849 -17.2689 -17.2689 -17.2519 -17.2519 -17.2385 -17.2385 -5.0843 -5.0843 -5.0589 -5.0589 -5.0271 -5.0271 -4.9900 -4.9900 -3.0318 -3.0318 -2.9729 -2.9729 -2.9031 -2.9031 -2.8162 -2.8162 -2.7251 -2.7251 -2.6443 -2.6443 0.2470 0.2470 2.5111 2.5111 5.4667 5.4667 6.5066 6.5066 8.8485 8.8485 9.3676 9.3676 10.3922 10.3922 12.2660 12.2660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 6501 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4482 -17.4482 -17.4386 -17.4386 -17.2834 -17.2834 -17.2706 -17.2706 -17.2502 -17.2502 -17.2396 -17.2396 -5.0821 -5.0821 -5.0624 -5.0624 -5.0232 -5.0232 -4.9929 -4.9929 -3.0225 -3.0225 -2.9664 -2.9664 -2.9101 -2.9101 -2.8434 -2.8434 -2.7108 -2.7108 -2.6388 -2.6388 0.6824 0.6824 1.9781 1.9781 5.4900 5.4900 6.3505 6.3505 7.8325 7.8325 8.9630 8.9630 11.7995 11.7995 12.6531 12.6531 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 6532 PWs) bands (ev): -45.3875 -45.3875 -45.3875 -45.3875 -17.4450 -17.4450 -17.4424 -17.4424 -17.2847 -17.2847 -17.2668 -17.2668 -17.2537 -17.2537 -17.2386 -17.2386 -5.0839 -5.0839 -5.0569 -5.0569 -5.0310 -5.0310 -4.9890 -4.9890 -3.0298 -3.0298 -2.9446 -2.9446 -2.9047 -2.9047 -2.8666 -2.8666 -2.7241 -2.7241 -2.6222 -2.6222 1.3076 1.3076 1.3476 1.3476 5.3999 5.3999 5.6990 5.6990 8.7780 8.7780 9.1457 9.1457 11.5520 11.5520 11.7278 11.7278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 6498 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4483 -17.4483 -17.4385 -17.4385 -17.2859 -17.2859 -17.2624 -17.2624 -17.2579 -17.2579 -17.2377 -17.2377 -5.0859 -5.0859 -5.0493 -5.0493 -5.0385 -5.0385 -4.9864 -4.9864 -3.0339 -3.0339 -2.9558 -2.9558 -2.9017 -2.9017 -2.8428 -2.8428 -2.7323 -2.7323 -2.6268 -2.6268 0.7595 0.7595 1.9049 1.9049 5.1395 5.1395 6.2043 6.2043 8.9205 8.9205 9.8253 9.8253 10.9873 10.9873 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 6517 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4483 -17.4483 -17.4386 -17.4386 -17.2859 -17.2859 -17.2624 -17.2624 -17.2580 -17.2580 -17.2377 -17.2377 -5.0860 -5.0860 -5.0487 -5.0487 -5.0391 -5.0391 -4.9864 -4.9864 -3.0341 -3.0341 -2.9562 -2.9562 -2.8959 -2.8959 -2.8513 -2.8513 -2.7277 -2.7277 -2.6282 -2.6282 0.7568 0.7568 1.9153 1.9153 4.9808 4.9808 6.6783 6.6783 7.9981 7.9981 10.5745 10.5745 11.3683 11.3683 11.8092 11.8092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 6498 PWs) bands (ev): -45.3886 -45.3886 -45.3864 -45.3864 -17.4483 -17.4483 -17.4385 -17.4385 -17.2859 -17.2859 -17.2624 -17.2624 -17.2579 -17.2579 -17.2377 -17.2377 -5.0859 -5.0859 -5.0493 -5.0493 -5.0385 -5.0385 -4.9864 -4.9864 -3.0339 -3.0339 -2.9558 -2.9558 -2.9017 -2.9017 -2.8428 -2.8428 -2.7323 -2.7323 -2.6268 -2.6268 0.7595 0.7595 1.9049 1.9049 5.1395 5.1395 6.2043 6.2043 8.9205 8.9205 9.8253 9.8253 10.9873 10.9873 11.5624 11.5624 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7250 ev ! total energy = -427.65316125 Ry Harris-Foulkes estimate = -427.65316125 Ry estimated scf accuracy < 6.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -207.26037179 Ry hartree contribution = 127.44212500 Ry xc contribution = -94.04678819 Ry ewald contribution = -253.78807893 Ry smearing contrib. (-TS) = -0.00004734 Ry convergence has been achieved in 9 iterations Writing output data file NaTl.save init_run : 1.57s CPU 1.77s WALL ( 1 calls) electrons : 45.81s CPU 46.38s WALL ( 1 calls) Called by init_run: wfcinit : 1.38s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 38.48s CPU 38.94s WALL ( 10 calls) sum_band : 6.82s CPU 6.90s WALL ( 10 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 10 calls) v_h : 0.01s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.42s CPU 0.44s WALL ( 10 calls) mix_rho : 0.03s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.10s WALL ( 672 calls) cegterg : 37.08s CPU 37.38s WALL ( 320 calls) Called by sum_band: sum_band:bec : 0.77s CPU 0.74s WALL ( 320 calls) addusdens : 0.27s CPU 0.28s WALL ( 10 calls) Called by *egterg: h_psi : 27.52s CPU 28.03s WALL ( 1239 calls) s_psi : 1.22s CPU 1.14s WALL ( 1239 calls) g_psi : 0.06s CPU 0.06s WALL ( 887 calls) cdiaghg : 6.30s CPU 6.02s WALL ( 1175 calls) cegterg:over : 0.88s CPU 0.97s WALL ( 887 calls) cegterg:upda : 0.78s CPU 0.88s WALL ( 887 calls) cegterg:last : 0.31s CPU 0.33s WALL ( 320 calls) cdiaghg:chol : 0.34s CPU 0.36s WALL ( 1175 calls) cdiaghg:inve : 0.23s CPU 0.21s WALL ( 1175 calls) cdiaghg:para : 0.33s CPU 0.34s WALL ( 2350 calls) Called by h_psi: h_psi:vloc : 25.54s CPU 25.96s WALL ( 1239 calls) h_psi:vnl : 1.89s CPU 1.95s WALL ( 1239 calls) add_vuspsi : 0.86s CPU 0.93s WALL ( 1239 calls) General routines calbec : 1.34s CPU 1.32s WALL ( 1559 calls) fft : 0.12s CPU 0.10s WALL ( 304 calls) ffts : 0.02s CPU 0.02s WALL ( 80 calls) fftw : 28.93s CPU 29.47s WALL ( 202008 calls) interpolate : 0.05s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 9.32s CPU 9.40s WALL ( 202392 calls) PWSCF : 50.53s CPU 52.52s WALL This run was terminated on: 20:44:54 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=