Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:33: 5 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 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 52 52 15 2784 2784 415 Max 53 53 16 2793 2793 419 Sum 1893 1893 545 100347 100347 15011 bravais-lattice index = 14 lattice parameter (alat) = 7.6080 a.u. unit-cell volume = 710.4331 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 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)= 7.608037 celldm(2)= 1.000000 celldm(3)= 1.613264 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.613264 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.619861 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 PseudoPot. # 3 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 S 6.00 32.06500 S( 1.00) Li 3.00 6.94100 Li( 1.00) Na 9.00 22.98980 Na( 1.00) 16 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1549654), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3099307), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.1549654), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.3099307), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.1549654), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.3099307), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.1549654), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.3099307), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.1549654), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.3099307), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.1549654), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.3099307), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.1549654), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.3099307), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.1549654), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.3099307), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.1549654), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.3099307), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.1549654), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.3099307), wk = 0.0069444 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0277778 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0277778 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0555556 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0277778 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 19) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0277778 k( 20) = ( 0.1666667 -0.5000000 0.2500000), wk = 0.0555556 k( 21) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0277778 k( 22) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0277778 k( 23) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 24) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 k( 25) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0277778 k( 26) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0555556 k( 27) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0277778 k( 28) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0069444 k( 29) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0138889 k( 30) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0069444 Dense grid: 100347 G-vectors FFT dimensions: ( 50, 50, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 702, 44) NL pseudopotentials 0.66 Mb ( 351, 124) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2793) G-vector shells 0.01 Mb ( 1252) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.89 Mb ( 702, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.17 Mb ( 124, 2, 44) Arrays for rho mixing 0.92 Mb ( 7500, 8) Initial potential from superposition of free atoms starting charge 35.97813, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 44.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.77E-04, avg # of iterations = 1.6 total cpu time spent up to now is 14.8 secs total energy = -266.65966734 Ry Harris-Foulkes estimate = -266.87517536 Ry estimated scf accuracy < 0.31372862 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.71E-04, avg # of iterations = 3.9 total cpu time spent up to now is 20.6 secs total energy = -266.72802727 Ry Harris-Foulkes estimate = -266.83030636 Ry estimated scf accuracy < 0.19890404 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.5 secs total energy = -266.77346048 Ry Harris-Foulkes estimate = -266.77736691 Ry estimated scf accuracy < 0.00859870 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-05, avg # of iterations = 2.6 total cpu time spent up to now is 30.7 secs total energy = -266.77555990 Ry Harris-Foulkes estimate = -266.77575928 Ry estimated scf accuracy < 0.00092836 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-06, avg # of iterations = 3.1 total cpu time spent up to now is 35.9 secs total energy = -266.77568745 Ry Harris-Foulkes estimate = -266.77569399 Ry estimated scf accuracy < 0.00002063 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.73E-08, avg # of iterations = 3.1 total cpu time spent up to now is 42.1 secs total energy = -266.77569609 Ry Harris-Foulkes estimate = -266.77569693 Ry estimated scf accuracy < 0.00000278 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 46.8 secs total energy = -266.77569648 Ry Harris-Foulkes estimate = -266.77569652 Ry estimated scf accuracy < 0.00000014 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.75E-10, avg # of iterations = 3.0 total cpu time spent up to now is 52.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12567 PWs) bands (ev): -47.7634 -47.7634 -47.7593 -47.7593 -41.1619 -41.1619 -41.1323 -41.1323 -19.8240 -19.8240 -19.8021 -19.8021 -19.6518 -19.6518 -19.6383 -19.6383 -19.6306 -19.6306 -19.6139 -19.6139 -7.9513 -7.9513 -7.4882 -7.4882 0.6665 0.6665 1.9193 1.9193 1.9631 1.9631 2.6786 2.6786 2.9348 2.9348 2.9843 2.9843 6.0888 6.0888 6.7250 6.7250 9.0547 9.0551 10.0794 10.0807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1550 ( 12552 PWs) bands (ev): -47.7634 -47.7634 -47.7593 -47.7593 -41.1618 -41.1618 -41.1323 -41.1323 -19.8239 -19.8239 -19.8023 -19.8023 -19.6517 -19.6517 -19.6383 -19.6383 -19.6308 -19.6308 -19.6139 -19.6139 -7.9002 -7.9002 -7.5450 -7.5450 0.8702 0.8702 1.9588 1.9588 2.0031 2.0031 2.2246 2.2246 2.8635 2.8635 2.9164 2.9164 6.6938 6.6938 6.9287 6.9287 8.8817 8.8817 9.8869 10.0013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3099 ( 12552 PWs) bands (ev): -47.7634 -47.7634 -47.7593 -47.7593 -41.1619 -41.1619 -41.1323 -41.1323 -19.8238 -19.8238 -19.8024 -19.8024 -19.6516 -19.6516 -19.6382 -19.6382 -19.6309 -19.6309 -19.6140 -19.6140 -7.8230 -7.8230 -7.6277 -7.6277 1.3964 1.3964 1.4935 1.4935 2.0059 2.0059 2.0491 2.0491 2.7900 2.7900 2.8432 2.8432 7.0011 7.0011 7.9391 7.9391 8.5728 8.5728 8.7675 8.7676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.0000 ( 12559 PWs) bands (ev): -47.7631 -47.7631 -47.7595 -47.7595 -41.1598 -41.1598 -41.1342 -41.1342 -19.8234 -19.8234 -19.8046 -19.8046 -19.6511 -19.6511 -19.6407 -19.6407 -19.6293 -19.6293 -19.6160 -19.6160 -7.8773 -7.8773 -7.4666 -7.4666 0.7906 0.7906 1.3966 1.3966 2.0457 2.0457 2.2668 2.2668 2.6722 2.6722 2.9455 2.9455 6.6945 6.6945 7.3117 7.3117 9.0924 9.0924 10.0134 10.0134 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667 0.1550 ( 12549 PWs) bands (ev): -47.7631 -47.7631 -47.7595 -47.7595 -41.1598 -41.1598 -41.1342 -41.1342 -19.8233 -19.8233 -19.8047 -19.8047 -19.6510 -19.6510 -19.6407 -19.6407 -19.6293 -19.6293 -19.6160 -19.6160 -7.8314 -7.8314 -7.5152 -7.5152 0.8427 0.8427 1.4520 1.4520 2.0708 2.0708 2.0907 2.0907 2.6437 2.6437 2.8877 2.8877 7.0425 7.0425 7.4876 7.4876 9.2082 9.2082 9.5774 9.5775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1667-0.3099 ( 12542 PWs) bands (ev): -47.7631 -47.7631 -47.7595 -47.7595 -41.1598 -41.1598 -41.1342 -41.1342 -19.8233 -19.8233 -19.8048 -19.8048 -19.6510 -19.6510 -19.6408 -19.6408 -19.6294 -19.6294 -19.6161 -19.6161 -7.7630 -7.7630 -7.5864 -7.5864 0.9859 0.9859 1.2872 1.2872 2.1220 2.1220 2.2347 2.2347 2.4032 2.4032 2.8236 2.8236 7.4442 7.4442 8.2293 8.2293 8.2997 8.2997 9.3471 9.3471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.0000 ( 12546 PWs) bands (ev): -47.7622 -47.7622 -47.7602 -47.7602 -41.1542 -41.1542 -41.1395 -41.1395 -19.8213 -19.8213 -19.8105 -19.8105 -19.6496 -19.6496 -19.6443 -19.6443 -19.6275 -19.6275 -19.6205 -19.6205 -7.6976 -7.6976 -7.4480 -7.4480 0.7242 0.7242 1.0264 1.0264 1.3655 1.3655 2.3097 2.3097 2.3235 2.3235 2.8573 2.8573 7.6993 7.6993 8.2757 8.2757 9.2045 9.2045 10.0676 10.0676 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333 0.1550 ( 12514 PWs) bands (ev): -47.7622 -47.7622 -47.7602 -47.7602 -41.1542 -41.1542 -41.1395 -41.1395 -19.8213 -19.8213 -19.8106 -19.8106 -19.6496 -19.6496 -19.6444 -19.6444 -19.6275 -19.6275 -19.6205 -19.6205 -7.6676 -7.6676 -7.4741 -7.4741 0.4834 0.4834 0.8983 0.8983 1.7192 1.7192 2.3406 2.3406 2.4467 2.4467 2.8269 2.8269 7.4790 7.4790 8.3979 8.3979 9.0604 9.0604 9.7899 9.7899 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3333-0.3099 ( 12534 PWs) bands (ev): -47.7622 -47.7622 -47.7602 -47.7602 -41.1542 -41.1542 -41.1395 -41.1395 -19.8213 -19.8213 -19.8107 -19.8107 -19.6496 -19.6496 -19.6445 -19.6445 -19.6274 -19.6274 -19.6205 -19.6205 -7.6246 -7.6246 -7.5131 -7.5131 0.3693 0.3693 0.7202 0.7202 2.1905 2.1905 2.3583 2.3583 2.3859 2.3859 2.7923 2.7923 7.4939 7.4939 8.2451 8.2451 8.6796 8.6796 9.9720 9.9720 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 12528 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1468 -41.1468 -41.1468 -41.1468 -19.8169 -19.8169 -19.8169 -19.8169 -19.6474 -19.6474 -19.6474 -19.6474 -19.6247 -19.6247 -19.6247 -19.6247 -7.5213 -7.5213 -7.5213 -7.5213 0.6041 0.6041 0.6041 0.6041 1.7562 1.7562 1.7562 1.7562 2.6335 2.6335 2.6335 2.6335 8.6479 8.6479 8.6479 8.6479 9.4253 9.4253 9.4253 9.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1550 ( 12556 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1468 -41.1468 -41.1468 -41.1468 -19.8169 -19.8169 -19.8169 -19.8169 -19.6475 -19.6475 -19.6475 -19.6475 -19.6246 -19.6246 -19.6246 -19.6246 -7.5174 -7.5174 -7.5174 -7.5174 0.3996 0.3996 0.3996 0.3996 2.0607 2.0607 2.0607 2.0607 2.6357 2.6357 2.6357 2.6357 8.0845 8.0845 8.0845 8.0845 9.4020 9.4020 9.4020 9.4020 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.3099 ( 12548 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1468 -41.1468 -41.1468 -41.1468 -19.8170 -19.8170 -19.8170 -19.8170 -19.6476 -19.6476 -19.6476 -19.6476 -19.6246 -19.6246 -19.6246 -19.6246 -7.5135 -7.5135 -7.5135 -7.5135 0.2488 0.2488 0.2488 0.2488 2.3202 2.3202 2.3202 2.3202 2.6385 2.6385 2.6385 2.6385 7.6698 7.6698 7.6698 7.6698 9.4686 9.4686 9.4687 9.4687 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.0000 ( 12541 PWs) bands (ev): -47.7628 -47.7628 -47.7597 -47.7597 -41.1580 -41.1580 -41.1358 -41.1358 -19.8229 -19.8229 -19.8066 -19.8066 -19.6510 -19.6510 -19.6416 -19.6416 -19.6293 -19.6293 -19.6177 -19.6177 -7.8088 -7.8088 -7.4449 -7.4449 0.9046 0.9046 1.4173 1.4173 1.6225 1.6225 2.1031 2.1031 2.5282 2.5282 2.6651 2.6651 7.0985 7.0985 7.9504 7.9504 8.9727 8.9727 10.0124 10.0124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667 0.1550 ( 12541 PWs) bands (ev): -47.7628 -47.7628 -47.7597 -47.7597 -41.1580 -41.1580 -41.1359 -41.1359 -19.8228 -19.8228 -19.8067 -19.8067 -19.6510 -19.6510 -19.6417 -19.6417 -19.6293 -19.6293 -19.6177 -19.6177 -7.7676 -7.7676 -7.4866 -7.4866 0.8587 0.8587 1.4168 1.4168 1.6807 1.6807 2.1090 2.1090 2.4337 2.4337 2.6924 2.6924 7.3249 7.3249 8.1034 8.1034 9.2291 9.2291 9.5130 9.5130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.1667-0.3099 ( 12556 PWs) bands (ev): -47.7628 -47.7628 -47.7597 -47.7597 -41.1580 -41.1580 -41.1359 -41.1359 -19.8228 -19.8228 -19.8068 -19.8068 -19.6510 -19.6510 -19.6417 -19.6417 -19.6293 -19.6293 -19.6177 -19.6177 -7.7069 -7.7069 -7.5477 -7.5477 0.8807 0.8807 1.2515 1.2515 1.7570 1.7570 2.3169 2.3169 2.4565 2.4565 2.4760 2.4760 7.6550 7.6550 8.3435 8.3435 8.9124 8.9124 9.4813 9.4813 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.0000 ( 12537 PWs) bands (ev): -47.7620 -47.7620 -47.7603 -47.7603 -41.1532 -41.1532 -41.1404 -41.1404 -19.8211 -19.8211 -19.8117 -19.8117 -19.6513 -19.6513 -19.6427 -19.6427 -19.6298 -19.6298 -19.6207 -19.6207 -7.6437 -7.6437 -7.4232 -7.4232 0.8495 0.8495 1.1105 1.1105 1.4002 1.4002 1.7872 1.7872 2.3746 2.3746 2.4213 2.4213 7.6051 7.6051 8.6910 8.6910 8.7958 8.7958 10.0585 10.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333 0.1550 ( 12536 PWs) bands (ev): -47.7620 -47.7620 -47.7603 -47.7603 -41.1532 -41.1532 -41.1404 -41.1404 -19.8210 -19.8210 -19.8118 -19.8118 -19.6513 -19.6513 -19.6428 -19.6428 -19.6298 -19.6298 -19.6207 -19.6207 -7.6168 -7.6168 -7.4454 -7.4454 0.6125 0.6125 0.9827 0.9827 1.6300 1.6300 1.9564 1.9564 2.3435 2.3435 2.4839 2.4839 7.5480 7.5480 8.7068 8.7068 9.0202 9.0202 9.5061 9.5061 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3333-0.3099 ( 12544 PWs) bands (ev): -47.7620 -47.7620 -47.7603 -47.7603 -41.1532 -41.1532 -41.1404 -41.1404 -19.8210 -19.8210 -19.8119 -19.8119 -19.6514 -19.6514 -19.6428 -19.6428 -19.6297 -19.6297 -19.6207 -19.6207 -7.5787 -7.5787 -7.4788 -7.4788 0.4888 0.4888 0.8294 0.8294 1.8141 1.8141 2.0938 2.0938 2.3440 2.3440 2.5058 2.5058 7.5177 7.5177 8.6698 8.6698 9.1366 9.1366 9.5264 9.5264 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.0000 ( 12530 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1467 -41.1467 -41.1467 -41.1467 -19.8176 -19.8176 -19.8169 -19.8169 -19.6515 -19.6515 -19.6432 -19.6432 -19.6299 -19.6299 -19.6223 -19.6223 -7.4849 -7.4849 -7.4849 -7.4849 0.7130 0.7130 0.7140 0.7140 1.7174 1.7174 1.7391 1.7391 2.2559 2.2559 2.2792 2.2792 8.1266 8.1266 8.1267 8.1267 9.2343 9.2343 9.2424 9.2424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000 0.1550 ( 12538 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1467 -41.1467 -41.1467 -41.1467 -19.8176 -19.8176 -19.8169 -19.8169 -19.6516 -19.6516 -19.6432 -19.6432 -19.6299 -19.6299 -19.6222 -19.6222 -7.4811 -7.4811 -7.4811 -7.4811 0.5324 0.5324 0.5325 0.5325 1.9318 1.9318 1.9593 1.9593 2.2739 2.2739 2.3039 2.3039 7.9477 7.9477 7.9490 7.9490 9.3921 9.3921 9.4008 9.4008 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.5000-0.3099 ( 12540 PWs) bands (ev): -47.7611 -47.7611 -47.7611 -47.7611 -41.1467 -41.1467 -41.1467 -41.1467 -19.8176 -19.8176 -19.8170 -19.8170 -19.6516 -19.6516 -19.6433 -19.6433 -19.6298 -19.6298 -19.6221 -19.6221 -7.4773 -7.4773 -7.4773 -7.4773 0.3954 0.3954 0.3959 0.3959 2.0856 2.0856 2.1222 2.1222 2.3062 2.3062 2.3454 2.3454 7.8597 7.8597 7.8627 7.8627 9.3102 9.3102 9.3179 9.3179 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 12522 PWs) bands (ev): -47.7615 -47.7615 -47.7605 -47.7605 -41.1503 -41.1503 -41.1429 -41.1429 -19.8201 -19.8201 -19.8147 -19.8147 -19.6527 -19.6527 -19.6426 -19.6426 -19.6319 -19.6319 -19.6222 -19.6222 -7.5182 -7.5182 -7.3854 -7.3854 1.0907 1.0907 1.1379 1.1379 1.2196 1.2196 1.4738 1.4738 1.8618 1.8618 2.2088 2.2088 7.1634 7.1634 7.8591 7.8591 8.5445 8.5445 9.2614 9.2614 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1550 ( 12535 PWs) bands (ev): -47.7615 -47.7615 -47.7605 -47.7605 -41.1503 -41.1503 -41.1429 -41.1429 -19.8201 -19.8201 -19.8148 -19.8148 -19.6527 -19.6527 -19.6427 -19.6427 -19.6319 -19.6319 -19.6222 -19.6222 -7.5005 -7.5005 -7.3968 -7.3968 0.8867 0.8867 1.0736 1.0736 1.1734 1.1734 1.7443 1.7443 1.8140 1.8140 2.2641 2.2641 7.3490 7.3490 8.0288 8.0288 8.9197 8.9197 9.3113 9.3113 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.3099 ( 12560 PWs) bands (ev): -47.7615 -47.7615 -47.7605 -47.7605 -41.1503 -41.1503 -41.1430 -41.1430 -19.8201 -19.8201 -19.8148 -19.8148 -19.6528 -19.6528 -19.6427 -19.6427 -19.6319 -19.6319 -19.6221 -19.6221 -7.4764 -7.4764 -7.4146 -7.4146 0.7285 0.7285 0.9961 0.9961 1.3005 1.3005 1.5805 1.5805 1.9994 1.9994 2.3160 2.3160 7.5616 7.5616 8.3582 8.3582 9.1316 9.1316 9.4918 9.4918 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 12550 PWs) bands (ev): -47.7610 -47.7610 -47.7610 -47.7610 -41.1466 -41.1466 -41.1466 -41.1466 -19.8183 -19.8183 -19.8177 -19.8177 -19.6526 -19.6526 -19.6443 -19.6443 -19.6313 -19.6313 -19.6236 -19.6236 -7.4095 -7.4095 -7.4094 -7.4094 0.9008 0.9008 0.9050 0.9050 1.5014 1.5014 1.5379 1.5379 1.8771 1.8771 1.9116 1.9116 7.1707 7.1707 7.1710 7.1710 8.6442 8.6442 8.6467 8.6467 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1550 ( 12548 PWs) bands (ev): -47.7610 -47.7610 -47.7610 -47.7610 -41.1466 -41.1466 -41.1466 -41.1466 -19.8184 -19.8184 -19.8177 -19.8177 -19.6527 -19.6527 -19.6443 -19.6443 -19.6313 -19.6313 -19.6235 -19.6235 -7.4059 -7.4059 -7.4058 -7.4058 0.8497 0.8497 0.8519 0.8519 1.4607 1.4607 1.4834 1.4834 1.9341 1.9341 1.9565 1.9565 7.4289 7.4289 7.4305 7.4305 8.9388 8.9388 8.9432 8.9432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000-0.3099 ( 12532 PWs) bands (ev): -47.7610 -47.7610 -47.7610 -47.7610 -41.1466 -41.1466 -41.1466 -41.1466 -19.8184 -19.8184 -19.8177 -19.8177 -19.6528 -19.6528 -19.6443 -19.6443 -19.6313 -19.6313 -19.6235 -19.6235 -7.4022 -7.4022 -7.4022 -7.4022 0.7929 0.7929 0.7935 0.7935 1.4528 1.4528 1.4689 1.4689 1.9548 1.9548 1.9717 1.9717 7.8641 7.8641 7.8697 7.8697 9.0054 9.0054 9.0141 9.0141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 12532 PWs) bands (ev): -47.7609 -47.7609 -47.7609 -47.7609 -41.1465 -41.1465 -41.1465 -41.1465 -19.8184 -19.8184 -19.8184 -19.8184 -19.6497 -19.6497 -19.6497 -19.6497 -19.6273 -19.6273 -19.6273 -19.6273 -7.3703 -7.3703 -7.3703 -7.3703 0.8692 0.8692 0.8692 0.8692 1.5826 1.5826 1.5826 1.5826 1.7271 1.7271 1.7271 1.7271 6.7959 6.7959 6.7959 6.7959 8.3291 8.3291 8.3291 8.3291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.1550 ( 12528 PWs) bands (ev): -47.7609 -47.7609 -47.7609 -47.7609 -41.1465 -41.1465 -41.1465 -41.1465 -19.8185 -19.8185 -19.8185 -19.8185 -19.6498 -19.6498 -19.6498 -19.6498 -19.6273 -19.6273 -19.6273 -19.6273 -7.3668 -7.3668 -7.3668 -7.3668 0.9496 0.9496 0.9496 0.9496 1.4668 1.4668 1.4668 1.4668 1.6488 1.6488 1.6488 1.6488 7.1990 7.1990 7.1990 7.1990 8.6815 8.6815 8.6815 8.6815 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.3099 ( 12544 PWs) bands (ev): -47.7609 -47.7609 -47.7609 -47.7609 -41.1465 -41.1465 -41.1465 -41.1465 -19.8185 -19.8185 -19.8185 -19.8185 -19.6498 -19.6498 -19.6498 -19.6498 -19.6274 -19.6274 -19.6274 -19.6274 -7.3633 -7.3633 -7.3633 -7.3633 1.0994 1.0994 1.0994 1.0994 1.2827 1.2827 1.2827 1.2827 1.5749 1.5749 1.5749 1.5749 7.7303 7.7303 7.7303 7.7303 9.1876 9.1876 9.1876 9.1876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.6799 ev ! total energy = -266.77569652 Ry Harris-Foulkes estimate = -266.77569652 Ry estimated scf accuracy < 3.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -178.26132821 Ry hartree contribution = 97.00506648 Ry xc contribution = -47.36612019 Ry ewald contribution = -138.15331459 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file NaLiS.save init_run : 2.14s CPU 2.25s WALL ( 1 calls) electrons : 46.41s CPU 46.97s WALL ( 1 calls) Called by init_run: wfcinit : 1.81s CPU 1.85s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 38.99s CPU 39.43s WALL ( 9 calls) sum_band : 6.86s CPU 6.93s WALL ( 9 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.05s CPU 0.04s WALL ( 9 calls) newd : 0.51s CPU 0.55s WALL ( 9 calls) mix_rho : 0.03s CPU 0.04s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.25s WALL ( 570 calls) cegterg : 36.35s CPU 36.72s WALL ( 270 calls) Called by sum_band: sum_band:bec : 0.82s CPU 0.67s WALL ( 270 calls) addusdens : 0.43s CPU 0.45s WALL ( 9 calls) Called by *egterg: h_psi : 28.36s CPU 28.63s WALL ( 1079 calls) s_psi : 1.04s CPU 1.11s WALL ( 1079 calls) g_psi : 0.08s CPU 0.08s WALL ( 779 calls) cdiaghg : 4.40s CPU 4.23s WALL ( 1019 calls) cegterg:over : 1.18s CPU 1.15s WALL ( 779 calls) cegterg:upda : 1.07s CPU 1.16s WALL ( 779 calls) cegterg:last : 0.36s CPU 0.38s WALL ( 270 calls) cdiaghg:chol : 0.24s CPU 0.27s WALL ( 1019 calls) cdiaghg:inve : 0.09s CPU 0.12s WALL ( 1019 calls) cdiaghg:para : 0.26s CPU 0.25s WALL ( 2038 calls) Called by h_psi: h_psi:vloc : 25.47s CPU 25.88s WALL ( 1079 calls) h_psi:vnl : 2.76s CPU 2.59s WALL ( 1079 calls) add_vuspsi : 1.37s CPU 1.24s WALL ( 1079 calls) General routines calbec : 1.81s CPU 1.81s WALL ( 1349 calls) fft : 0.08s CPU 0.07s WALL ( 173 calls) fftw : 28.73s CPU 29.31s WALL ( 147740 calls) Parallel routines fft_scatter : 9.22s CPU 9.32s WALL ( 147913 calls) PWSCF : 52.49s CPU 56.13s WALL This run was terminated on: 20:34: 1 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=