Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:32:13 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 65 65 18 2077 2077 308 Max 66 66 19 2079 2079 313 Sum 2347 2347 661 74825 74825 11113 bravais-lattice index = 14 lattice parameter (alat) = 9.0757 a.u. unit-cell volume = 528.6029 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.075729 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 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 =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 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 =( 0.7500000 ) ( 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: 74825 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 528, 40) NL pseudopotentials 0.39 Mb ( 264, 96) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2079) G-vector shells 0.00 Mb ( 495) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 528, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 31.98492, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 34.8 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 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 = 1.22E-04, avg # of iterations = 4.6 total cpu time spent up to now is 12.5 secs total energy = -310.13089423 Ry Harris-Foulkes estimate = -310.15748834 Ry estimated scf accuracy < 0.04056574 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.0 secs total energy = -310.14084008 Ry Harris-Foulkes estimate = -310.14836461 Ry estimated scf accuracy < 0.01264905 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-05, avg # of iterations = 2.6 total cpu time spent up to now is 21.6 secs total energy = -310.14389459 Ry Harris-Foulkes estimate = -310.14394650 Ry estimated scf accuracy < 0.00036703 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-06, avg # of iterations = 4.4 total cpu time spent up to now is 26.4 secs total energy = -310.14393609 Ry Harris-Foulkes estimate = -310.14393671 Ry estimated scf accuracy < 0.00000294 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.19E-09, avg # of iterations = 3.6 total cpu time spent up to now is 31.3 secs total energy = -310.14393855 Ry Harris-Foulkes estimate = -310.14393850 Ry estimated scf accuracy < 0.00000033 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-09, avg # of iterations = 2.2 total cpu time spent up to now is 35.3 secs total energy = -310.14393858 Ry Harris-Foulkes estimate = -310.14393860 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-10, avg # of iterations = 2.0 total cpu time spent up to now is 39.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9377 PWs) bands (ev): -39.0580 -39.0580 -39.0394 -39.0394 -7.1331 -7.1331 -7.1331 -7.1331 -7.0433 -7.0433 -7.0433 -7.0433 -6.4286 -6.4286 -6.1917 -6.1917 -6.1917 -6.1917 -6.0819 -6.0819 -6.0819 -6.0819 -6.0075 -6.0075 -0.7737 -0.7737 8.8819 8.8819 9.1334 9.1334 9.3325 9.3325 9.3325 9.3325 9.3912 9.3912 9.6378 9.6378 9.6378 9.6378 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 0.0000 0.0000 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 0.2041 ( 9360 PWs) bands (ev): -39.0571 -39.0571 -39.0403 -39.0403 -7.1368 -7.1368 -7.1258 -7.1258 -7.0501 -7.0501 -7.0377 -7.0377 -6.4065 -6.4065 -6.2205 -6.2205 -6.1975 -6.1975 -6.0717 -6.0717 -6.0657 -6.0657 -6.0140 -6.0140 -0.5283 -0.5283 6.4056 6.4056 8.2575 8.2575 8.5163 8.5163 9.0410 9.0410 10.2717 10.2717 10.4955 10.4955 11.5359 11.5359 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 0.4662 0.4662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9342 PWs) bands (ev): -39.0548 -39.0548 -39.0425 -39.0425 -7.1409 -7.1409 -7.1087 -7.1087 -7.0648 -7.0648 -7.0301 -7.0301 -6.3625 -6.3625 -6.2651 -6.2651 -6.2062 -6.2062 -6.0540 -6.0540 -6.0461 -6.0461 -6.0284 -6.0284 0.1644 0.1644 4.0859 4.0859 7.7265 7.7265 8.0080 8.0080 8.6677 8.6677 9.7728 9.7728 9.8465 9.8465 12.1167 12.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9360 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1416 -7.1416 -7.0963 -7.0963 -7.0754 -7.0754 -7.0278 -7.0278 -6.3419 -6.3419 -6.2824 -6.2824 -6.2095 -6.2095 -6.0459 -6.0459 -6.0400 -6.0400 -6.0360 -6.0360 0.8043 0.8043 2.8947 2.8947 7.5667 7.5667 7.8677 7.8677 8.5264 8.5264 9.4386 9.4386 9.4705 9.4705 12.1717 12.1717 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 0.2946 0.2946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9360 PWs) bands (ev): -39.0571 -39.0571 -39.0403 -39.0403 -7.1368 -7.1368 -7.1258 -7.1258 -7.0501 -7.0501 -7.0377 -7.0377 -6.4065 -6.4065 -6.2205 -6.2205 -6.1975 -6.1975 -6.0717 -6.0717 -6.0657 -6.0657 -6.0140 -6.0140 -0.5283 -0.5283 6.4056 6.4056 8.2575 8.2575 8.5163 8.5163 9.0410 9.0410 10.2717 10.2717 10.4955 10.4955 11.5359 11.5359 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 0.4662 0.4662 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9349 PWs) bands (ev): -39.0568 -39.0568 -39.0406 -39.0406 -7.1350 -7.1350 -7.1266 -7.1266 -7.0539 -7.0539 -7.0340 -7.0340 -6.3984 -6.3984 -6.2345 -6.2345 -6.1917 -6.1917 -6.0739 -6.0739 -6.0625 -6.0625 -6.0123 -6.0123 -0.4438 -0.4438 6.7893 6.7893 7.3656 7.3656 7.3988 7.3988 9.0968 9.0968 10.2484 10.2484 11.4439 11.4439 11.7340 11.7340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9334 PWs) bands (ev): -39.0548 -39.0548 -39.0425 -39.0425 -7.1396 -7.1396 -7.1138 -7.1138 -7.0652 -7.0652 -7.0255 -7.0255 -6.3604 -6.3604 -6.2665 -6.2665 -6.2005 -6.2005 -6.0821 -6.0821 -6.0474 -6.0474 -6.0047 -6.0047 0.1159 0.1159 4.7626 4.7626 6.6935 6.6935 6.8665 6.8665 9.1785 9.1785 10.1840 10.1840 11.2434 11.2434 11.5585 11.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9332 PWs) bands (ev): -39.0527 -39.0527 -39.0446 -39.0446 -7.1430 -7.1430 -7.1046 -7.1046 -7.0725 -7.0725 -7.0184 -7.0184 -6.3375 -6.3375 -6.2737 -6.2737 -6.2104 -6.2104 -6.1035 -6.1035 -6.0411 -6.0411 -5.9872 -5.9872 0.9276 0.9276 3.1268 3.1268 6.0749 6.0749 6.8658 6.8658 8.9193 8.9193 10.7198 10.7198 10.8341 10.8341 12.3647 12.3647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9316 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1434 -7.1434 -7.1057 -7.1057 -7.0722 -7.0722 -7.0185 -7.0185 -6.3430 -6.3430 -6.2738 -6.2738 -6.2033 -6.2033 -6.1083 -6.1083 -6.0359 -6.0359 -5.9917 -5.9917 0.6654 0.6654 3.5648 3.5648 5.8329 5.8329 7.4589 7.4589 8.9702 8.9702 10.4424 10.4424 11.0733 11.0733 12.6090 12.6091 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9325 PWs) bands (ev): -39.0557 -39.0557 -39.0417 -39.0417 -7.1404 -7.1404 -7.1160 -7.1160 -7.0619 -7.0619 -7.0279 -7.0279 -6.3767 -6.3767 -6.2530 -6.2530 -6.1967 -6.1967 -6.0878 -6.0878 -6.0384 -6.0384 -6.0141 -6.0141 -0.1263 -0.1263 5.3289 5.3289 6.3222 6.3222 8.4612 8.4612 9.2283 9.2283 10.3246 10.3246 10.9195 10.9195 11.4655 11.4655 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 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9342 PWs) bands (ev): -39.0548 -39.0548 -39.0425 -39.0425 -7.1409 -7.1409 -7.1087 -7.1087 -7.0648 -7.0648 -7.0301 -7.0301 -6.3625 -6.3625 -6.2651 -6.2651 -6.2062 -6.2062 -6.0540 -6.0540 -6.0461 -6.0461 -6.0284 -6.0284 0.1644 0.1644 4.0859 4.0859 7.7265 7.7265 8.0080 8.0080 8.6677 8.6677 9.7728 9.7728 9.8465 9.8465 12.1167 12.1167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9334 PWs) bands (ev): -39.0548 -39.0548 -39.0425 -39.0425 -7.1396 -7.1396 -7.1138 -7.1138 -7.0652 -7.0652 -7.0255 -7.0255 -6.3604 -6.3604 -6.2665 -6.2665 -6.2005 -6.2005 -6.0821 -6.0821 -6.0474 -6.0474 -6.0047 -6.0047 0.1159 0.1159 4.7626 4.7626 6.6935 6.6935 6.8665 6.8665 9.1785 9.1785 10.1840 10.1840 11.2434 11.2434 11.5586 11.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9341 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1342 -7.1342 -7.1162 -7.1162 -7.0644 -7.0644 -7.0263 -7.0263 -6.3314 -6.3314 -6.2855 -6.2855 -6.2045 -6.2045 -6.0980 -6.0980 -6.0366 -6.0366 -5.9963 -5.9963 0.5439 0.5439 4.3465 4.3465 6.1095 6.1095 6.1259 6.1259 8.5595 8.5595 8.9346 8.9346 13.1032 13.1032 13.3568 13.3568 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 0.0354 0.0354 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9320 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1369 -7.1369 -7.1171 -7.1171 -7.0609 -7.0609 -7.0214 -7.0214 -6.3225 -6.3225 -6.2728 -6.2728 -6.2062 -6.2062 -6.1398 -6.1398 -6.0306 -6.0306 -5.9740 -5.9740 1.3644 1.3644 3.1041 3.1041 5.2696 5.2696 5.9943 5.9943 8.5822 8.5822 9.6948 9.6948 13.0821 13.0821 13.4427 13.4427 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9318 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1434 -7.1434 -7.1150 -7.1150 -7.0651 -7.0651 -7.0110 -7.0110 -6.3324 -6.3324 -6.2550 -6.2550 -6.2051 -6.2051 -6.1574 -6.1574 -6.0359 -6.0359 -5.9629 -5.9629 1.4766 1.4766 2.9504 2.9504 4.7744 4.7744 6.4756 6.4756 8.6918 8.6918 11.6674 11.6674 12.5322 12.5322 12.7540 12.7540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9316 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1434 -7.1434 -7.1057 -7.1057 -7.0722 -7.0722 -7.0185 -7.0185 -6.3430 -6.3430 -6.2738 -6.2738 -6.2033 -6.2033 -6.1083 -6.1083 -6.0359 -6.0359 -5.9917 -5.9917 0.6654 0.6654 3.5648 3.5648 5.8329 5.8329 7.4589 7.4589 8.9702 8.9702 10.4424 10.4424 11.0733 11.0733 12.6090 12.6090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9360 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1416 -7.1416 -7.0963 -7.0963 -7.0754 -7.0754 -7.0278 -7.0278 -6.3419 -6.3419 -6.2824 -6.2824 -6.2095 -6.2095 -6.0459 -6.0459 -6.0400 -6.0400 -6.0360 -6.0360 0.8043 0.8043 2.8947 2.8947 7.5667 7.5667 7.8677 7.8677 8.5264 8.5264 9.4386 9.4386 9.4705 9.4705 12.1717 12.1717 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 0.2946 0.2946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9332 PWs) bands (ev): -39.0527 -39.0527 -39.0446 -39.0446 -7.1430 -7.1430 -7.1046 -7.1046 -7.0725 -7.0725 -7.0184 -7.0184 -6.3375 -6.3375 -6.2737 -6.2737 -6.2104 -6.2104 -6.1035 -6.1035 -6.0411 -6.0411 -5.9872 -5.9872 0.9276 0.9276 3.1268 3.1268 6.0749 6.0749 6.8658 6.8658 8.9193 8.9193 10.7198 10.7198 10.8341 10.8341 12.3647 12.3647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9320 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1369 -7.1369 -7.1171 -7.1171 -7.0609 -7.0609 -7.0214 -7.0214 -6.3225 -6.3225 -6.2728 -6.2728 -6.2062 -6.2062 -6.1398 -6.1398 -6.0306 -6.0306 -5.9740 -5.9740 1.3644 1.3644 3.1041 3.1041 5.2696 5.2696 5.9943 5.9943 8.5822 8.5822 9.6948 9.6948 13.0821 13.0821 13.4427 13.4427 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9336 PWs) bands (ev): -39.0486 -39.0486 -39.0486 -39.0486 -7.1251 -7.1251 -7.1251 -7.1251 -7.0434 -7.0434 -7.0434 -7.0434 -6.2988 -6.2988 -6.2988 -6.2988 -6.1732 -6.1732 -6.1732 -6.1732 -5.9984 -5.9984 -5.9984 -5.9984 2.1702 2.1702 2.1702 2.1702 5.6826 5.6826 5.6826 5.6826 8.4498 8.4498 8.4498 8.4498 15.0999 15.0999 15.0999 15.0999 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 0.9915 0.9915 0.9915 0.9915 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9334 PWs) bands (ev): -39.0548 -39.0548 -39.0425 -39.0425 -7.1396 -7.1396 -7.1138 -7.1138 -7.0652 -7.0652 -7.0255 -7.0255 -6.3604 -6.3604 -6.2665 -6.2665 -6.2005 -6.2005 -6.0821 -6.0821 -6.0474 -6.0474 -6.0047 -6.0047 0.1159 0.1159 4.7626 4.7626 6.6935 6.6935 6.8665 6.8665 9.1785 9.1785 10.1840 10.1840 11.2434 11.2434 11.5586 11.5586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 9325 PWs) bands (ev): -39.0557 -39.0557 -39.0417 -39.0417 -7.1404 -7.1404 -7.1160 -7.1160 -7.0619 -7.0619 -7.0279 -7.0279 -6.3767 -6.3767 -6.2530 -6.2530 -6.1967 -6.1967 -6.0878 -6.0878 -6.0384 -6.0384 -6.0141 -6.0141 -0.1263 -0.1263 5.3289 5.3289 6.3222 6.3222 8.4612 8.4612 9.2283 9.2283 10.3246 10.3246 10.9195 10.9195 11.4655 11.4656 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 0.9805 0.9805 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9305 PWs) bands (ev): -39.0527 -39.0527 -39.0446 -39.0446 -7.1414 -7.1414 -7.1127 -7.1127 -7.0672 -7.0672 -7.0169 -7.0169 -6.3345 -6.3345 -6.2745 -6.2745 -6.2030 -6.2030 -6.1235 -6.1235 -6.0383 -6.0383 -5.9788 -5.9788 0.8035 0.8035 3.8076 3.8076 5.3660 5.3660 6.3690 6.3690 9.7875 9.7875 9.9972 9.9972 11.0501 11.0501 13.4633 13.4633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9336 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1426 -7.1426 -7.1170 -7.1170 -7.0632 -7.0632 -7.0117 -7.0117 -6.3322 -6.3322 -6.2546 -6.2546 -6.2100 -6.2100 -6.1514 -6.1514 -6.0381 -6.0381 -5.9625 -5.9625 1.4838 1.4838 2.9017 2.9017 5.0639 5.0639 5.9669 5.9669 9.7185 9.7185 10.5278 10.5278 11.9559 11.9559 12.6340 12.6340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9332 PWs) bands (ev): -39.0527 -39.0527 -39.0446 -39.0446 -7.1430 -7.1430 -7.1046 -7.1046 -7.0725 -7.0725 -7.0184 -7.0184 -6.3375 -6.3375 -6.2737 -6.2737 -6.2104 -6.2104 -6.1035 -6.1035 -6.0411 -6.0411 -5.9872 -5.9872 0.9276 0.9276 3.1268 3.1268 6.0749 6.0749 6.8658 6.8658 8.9193 8.9193 10.7198 10.7198 10.8341 10.8341 12.3647 12.3647 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9316 PWs) bands (ev): -39.0533 -39.0533 -39.0440 -39.0440 -7.1434 -7.1434 -7.1057 -7.1057 -7.0722 -7.0722 -7.0185 -7.0185 -6.3430 -6.3430 -6.2738 -6.2738 -6.2033 -6.2033 -6.1083 -6.1083 -6.0359 -6.0359 -5.9917 -5.9917 0.6654 0.6654 3.5648 3.5648 5.8329 5.8329 7.4589 7.4589 8.9702 8.9702 10.4424 10.4424 11.0733 11.0733 12.6091 12.6093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9305 PWs) bands (ev): -39.0527 -39.0527 -39.0446 -39.0446 -7.1414 -7.1414 -7.1127 -7.1127 -7.0672 -7.0672 -7.0169 -7.0169 -6.3345 -6.3345 -6.2745 -6.2745 -6.2030 -6.2030 -6.1235 -6.1235 -6.0383 -6.0383 -5.9788 -5.9788 0.8035 0.8035 3.8076 3.8076 5.3660 5.3660 6.3690 6.3690 9.7875 9.7875 9.9972 9.9972 11.0501 11.0501 13.4633 13.4634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9320 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1369 -7.1369 -7.1171 -7.1171 -7.0609 -7.0609 -7.0214 -7.0214 -6.3225 -6.3225 -6.2728 -6.2728 -6.2062 -6.2062 -6.1398 -6.1398 -6.0306 -6.0306 -5.9740 -5.9740 1.3644 1.3644 3.1041 3.1041 5.2696 5.2696 5.9943 5.9943 8.5822 8.5822 9.6948 9.6948 13.0821 13.0821 13.4427 13.4427 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 0.0069 0.0069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9326 PWs) bands (ev): -39.0486 -39.0486 -39.0486 -39.0486 -7.1367 -7.1367 -7.1247 -7.1247 -7.0557 -7.0557 -7.0167 -7.0167 -6.3264 -6.3264 -6.2535 -6.2535 -6.1998 -6.1998 -6.1718 -6.1718 -6.0334 -6.0334 -5.9598 -5.9598 2.2130 2.2130 2.2498 2.2498 5.2096 5.2096 5.3019 5.3019 9.6674 9.6674 9.7214 9.7214 12.7256 12.7256 12.7501 12.7501 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9336 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1426 -7.1426 -7.1170 -7.1170 -7.0632 -7.0632 -7.0117 -7.0117 -6.3322 -6.3322 -6.2546 -6.2546 -6.2100 -6.2100 -6.1514 -6.1514 -6.0381 -6.0381 -5.9625 -5.9625 1.4838 1.4838 2.9017 2.9017 5.0639 5.0639 5.9669 5.9669 9.7185 9.7185 10.5278 10.5278 11.9559 11.9559 12.6340 12.6340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 9318 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1434 -7.1434 -7.1150 -7.1150 -7.0651 -7.0651 -7.0110 -7.0110 -6.3324 -6.3324 -6.2550 -6.2550 -6.2051 -6.2051 -6.1574 -6.1574 -6.0359 -6.0359 -5.9629 -5.9629 1.4766 1.4766 2.9504 2.9504 4.7744 4.7744 6.4756 6.4756 8.6918 8.6918 11.6674 11.6674 12.5322 12.5322 12.7540 12.7541 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9336 PWs) bands (ev): -39.0510 -39.0510 -39.0463 -39.0463 -7.1426 -7.1426 -7.1170 -7.1170 -7.0632 -7.0632 -7.0117 -7.0117 -6.3322 -6.3322 -6.2546 -6.2546 -6.2100 -6.2100 -6.1514 -6.1514 -6.0381 -6.0381 -5.9625 -5.9625 1.4838 1.4838 2.9017 2.9017 5.0639 5.0639 5.9669 5.9669 9.7185 9.7185 10.5278 10.5278 11.9559 11.9559 12.6340 12.6340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.5145 ev ! total energy = -310.14393859 Ry Harris-Foulkes estimate = -310.14393859 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -115.31587964 Ry hartree contribution = 77.27443520 Ry xc contribution = -99.69902498 Ry ewald contribution = -172.40336452 Ry smearing contrib. (-TS) = -0.00010464 Ry convergence has been achieved in 7 iterations Writing output data file LiIn.save init_run : 1.88s CPU 1.99s WALL ( 1 calls) electrons : 35.43s CPU 35.88s WALL ( 1 calls) Called by init_run: wfcinit : 1.66s CPU 1.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 29.96s CPU 30.32s WALL ( 8 calls) sum_band : 5.10s CPU 5.14s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.03s CPU 0.04s WALL ( 8 calls) newd : 0.33s CPU 0.36s WALL ( 8 calls) mix_rho : 0.02s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.12s WALL ( 544 calls) cegterg : 28.36s CPU 28.63s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.56s CPU 0.57s WALL ( 256 calls) addusdens : 0.23s CPU 0.24s WALL ( 8 calls) Called by *egterg: h_psi : 22.40s CPU 22.55s WALL ( 1080 calls) s_psi : 0.76s CPU 0.81s WALL ( 1080 calls) g_psi : 0.06s CPU 0.05s WALL ( 792 calls) cdiaghg : 3.87s CPU 3.88s WALL ( 1016 calls) cegterg:over : 0.79s CPU 0.79s WALL ( 792 calls) cegterg:upda : 0.76s CPU 0.82s WALL ( 792 calls) cegterg:last : 0.25s CPU 0.24s WALL ( 256 calls) cdiaghg:chol : 0.33s CPU 0.25s WALL ( 1016 calls) cdiaghg:inve : 0.10s CPU 0.11s WALL ( 1016 calls) cdiaghg:para : 0.26s CPU 0.24s WALL ( 2032 calls) Called by h_psi: h_psi:vloc : 20.74s CPU 20.87s WALL ( 1080 calls) h_psi:vnl : 1.59s CPU 1.59s WALL ( 1080 calls) add_vuspsi : 0.72s CPU 0.73s WALL ( 1080 calls) General routines calbec : 1.11s CPU 1.10s WALL ( 1336 calls) fft : 0.05s CPU 0.05s WALL ( 154 calls) fftw : 23.20s CPU 23.42s WALL ( 132940 calls) Parallel routines fft_scatter : 7.46s CPU 7.72s WALL ( 133094 calls) PWSCF : 40.34s CPU 42.63s WALL This run was terminated on: 19:32:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=