Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34: 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 5D renormalized file Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 71 63 18 2367 2013 304 Max 72 64 19 2371 2033 308 Sum 2563 2299 649 85275 72929 10969 bravais-lattice index = 14 lattice parameter (alat) = 9.0062 a.u. unit-cell volume = 516.5546 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 457.0000 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)= 9.006245 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 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. # 2 for Bi read from file: /users/gautes/Pseudo/Bi.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 2a6cbf750f457e6adc9554330ec86bb0 Pseudo is Ultrasoft + core correction, Zval = 15.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1283 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Mg read from file: /users/gautes/Pseudo/Mg.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 99618f2d1dea131ec68d28ce241ef835 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1129 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 Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 85275 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72929 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.28 Mb ( 516, 36) NL pseudopotentials 0.24 Mb ( 258, 62) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2368) G-vector shells 0.00 Mb ( 553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.13 Mb ( 516, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.07 Mb ( 62, 2, 36) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 27.99361, renormalised to 28.00000 Starting wfc are 38 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.9 total cpu time spent up to now is 15.5 secs total energy = -296.46280309 Ry Harris-Foulkes estimate = -296.47629400 Ry estimated scf accuracy < 0.03675550 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.31E-04, avg # of iterations = 2.6 total cpu time spent up to now is 20.5 secs total energy = -296.46735454 Ry Harris-Foulkes estimate = -296.46818098 Ry estimated scf accuracy < 0.00247211 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.83E-06, avg # of iterations = 3.9 total cpu time spent up to now is 27.8 secs total energy = -296.46794036 Ry Harris-Foulkes estimate = -296.46805929 Ry estimated scf accuracy < 0.00038735 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-06, avg # of iterations = 2.0 total cpu time spent up to now is 33.1 secs total energy = -296.46802219 Ry Harris-Foulkes estimate = -296.46802600 Ry estimated scf accuracy < 0.00002053 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-08, avg # of iterations = 3.0 total cpu time spent up to now is 38.6 secs total energy = -296.46802724 Ry Harris-Foulkes estimate = -296.46802704 Ry estimated scf accuracy < 0.00000034 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.3 total cpu time spent up to now is 44.4 secs total energy = -296.46802738 Ry Harris-Foulkes estimate = -296.46802737 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-11, avg # of iterations = 2.6 total cpu time spent up to now is 49.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -70.1218 -70.1218 -40.4619 -40.4619 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1978 -17.1978 -17.1978 -17.1978 -14.2443 -14.2443 -14.2187 -14.2187 -14.2187 -14.2187 -4.6496 -4.6496 4.5888 4.5888 6.6531 6.6531 6.6663 6.6663 6.6663 6.6663 9.1776 9.1776 9.1776 9.1776 9.2506 9.2506 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 0.7992 0.7992 0.6004 0.6004 0.6004 0.6004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1970 -17.1970 -14.2432 -14.2432 -14.2189 -14.2189 -14.2175 -14.2173 -4.5246 -4.5246 3.8180 3.8180 5.3702 5.3702 6.3790 6.3794 7.6712 7.6712 9.5277 9.5277 9.5775 9.5786 10.1137 10.1138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1973 -17.1972 -17.1956 -17.1956 -14.2409 -14.2409 -14.2191 -14.2191 -14.2149 -14.2148 -4.2405 -4.2405 2.4550 2.4550 4.8677 4.8677 5.9848 5.9850 7.6336 7.6336 9.5336 9.5348 9.5894 9.5894 11.2413 11.2413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1971 -17.1971 -17.1949 -17.1949 -14.2398 -14.2398 -14.2192 -14.2192 -14.2136 -14.2136 -4.0754 -4.0754 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9135 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1976 -17.1975 -17.1970 -17.1970 -14.2432 -14.2432 -14.2189 -14.2189 -14.2175 -14.2173 -4.5246 -4.5246 3.8180 3.8180 5.3702 5.3702 6.3790 6.3794 7.6712 7.6712 9.5277 9.5277 9.5775 9.5786 10.1137 10.1138 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9133 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0755 -37.0755 -36.7873 -36.7873 -36.7873 -36.7873 -17.1974 -17.1974 -17.1970 -17.1970 -14.2428 -14.2428 -14.2181 -14.2181 -14.2178 -14.2178 -4.4829 -4.4829 3.7863 3.7863 5.1070 5.1070 5.8438 5.8438 8.3106 8.3106 8.8919 8.8919 10.0880 10.0881 10.4630 10.4630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9127 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1970 -17.1959 -17.1958 -14.2412 -14.2406 -14.2183 -14.2182 -14.2158 -14.2156 -4.2489 -4.2489 2.7541 2.8852 4.3885 4.6501 5.3612 5.3775 8.2400 8.2874 9.1520 9.2890 9.9571 9.9811 10.6838 10.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1951 -17.1948 -14.2399 -14.2388 -14.2186 -14.2182 -14.2142 -14.2141 -4.0312 -4.0311 1.9969 2.1482 3.9808 4.3214 5.1112 5.1805 8.0851 8.0987 9.4728 9.6078 10.2349 10.2486 11.1500 11.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1954 -17.1950 -14.2403 -14.2391 -14.2188 -14.2182 -14.2146 -14.2143 -4.0869 -4.0869 2.1557 2.3389 3.8954 4.2785 5.3388 5.4252 8.2175 8.2654 9.6004 9.6387 10.0421 10.0430 11.4102 11.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1972 -17.1972 -17.1964 -17.1961 -14.2419 -14.2413 -14.2188 -14.2185 -14.2163 -14.2160 -4.3441 -4.3439 3.0145 3.1978 4.4034 4.7865 5.8347 5.9342 8.2388 8.3653 9.7743 9.8326 9.8352 10.0335 10.0729 10.4424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9114 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1973 -17.1972 -17.1956 -17.1956 -14.2409 -14.2409 -14.2191 -14.2191 -14.2149 -14.2148 -4.2405 -4.2405 2.4550 2.4550 4.8677 4.8677 5.9848 5.9850 7.6336 7.6336 9.5336 9.5348 9.5894 9.5894 11.2413 11.2413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9127 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1970 -17.1959 -17.1958 -14.2412 -14.2406 -14.2183 -14.2182 -14.2158 -14.2156 -4.2489 -4.2489 2.7541 2.8852 4.3885 4.6501 5.3612 5.3775 8.2400 8.2874 9.1520 9.2890 9.9571 9.9811 10.6838 10.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9108 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1965 -17.1965 -17.1954 -17.1954 -14.2400 -14.2400 -14.2170 -14.2170 -14.2156 -14.2156 -4.1027 -4.1027 2.6100 2.6100 4.1588 4.1588 4.9172 4.9172 7.5969 7.5969 8.1701 8.1701 11.6288 11.6288 12.4421 12.4422 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1963 -17.1960 -17.1949 -17.1949 -14.2395 -14.2382 -14.2170 -14.2167 -14.2149 -14.2146 -3.9342 -3.9339 2.1405 2.3767 3.4811 3.9040 4.5302 4.6076 7.5148 7.5552 8.7326 8.8963 11.6397 11.6742 12.2890 12.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1962 -17.1961 -17.1951 -17.1947 -14.2395 -14.2377 -14.2177 -14.2166 -14.2148 -14.2145 -3.9271 -3.9267 2.0793 2.6723 2.8153 3.6219 4.7316 4.8223 7.8547 7.8871 10.5465 10.9426 11.0259 11.1179 11.7255 11.7454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1954 -17.1950 -14.2403 -14.2391 -14.2188 -14.2182 -14.2146 -14.2143 -4.0869 -4.0869 2.1557 2.3389 3.8954 4.2785 5.3388 5.4252 8.2175 8.2654 9.6004 9.6387 10.0421 10.0430 11.4102 11.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 9138 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1971 -17.1971 -17.1949 -17.1949 -14.2398 -14.2398 -14.2192 -14.2192 -14.2136 -14.2136 -4.0754 -4.0754 1.8693 1.8693 4.7131 4.7131 5.8336 5.8336 7.5487 7.5487 9.3232 9.3232 9.4150 9.4150 11.3350 11.3350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1951 -17.1948 -14.2399 -14.2388 -14.2186 -14.2182 -14.2142 -14.2141 -4.0312 -4.0311 1.9969 2.1482 3.9808 4.3214 5.1112 5.1805 8.0851 8.0987 9.4728 9.6078 10.2349 10.2486 11.1500 11.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1963 -17.1960 -17.1949 -17.1949 -14.2395 -14.2382 -14.2170 -14.2167 -14.2149 -14.2146 -3.9342 -3.9339 2.1405 2.3767 3.4811 3.9040 4.5302 4.6076 7.5148 7.5552 8.7326 8.8963 11.6397 11.6742 12.2890 12.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 9064 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1961 -17.1961 -17.1947 -17.1947 -14.2387 -14.2387 -14.2165 -14.2165 -14.2144 -14.2144 -3.8805 -3.8805 2.1007 2.1007 3.8310 3.8310 4.5807 4.5807 6.9702 6.9702 7.9909 7.9909 13.0575 13.0575 14.2282 14.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9127 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1970 -17.1970 -17.1959 -17.1958 -14.2412 -14.2406 -14.2183 -14.2182 -14.2158 -14.2156 -4.2489 -4.2489 2.7541 2.8852 4.3885 4.6501 5.3612 5.3775 8.2400 8.2874 9.1520 9.2890 9.9571 9.9811 10.6838 10.6950 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0755 -36.7874 -36.7874 -36.7873 -36.7873 -17.1972 -17.1972 -17.1964 -17.1961 -14.2419 -14.2413 -14.2188 -14.2185 -14.2163 -14.2160 -4.3441 -4.3439 3.0145 3.1978 4.4034 4.7865 5.8347 5.9342 8.2388 8.3653 9.7743 9.8326 9.8352 10.0335 10.0729 10.4424 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1962 -17.1954 -17.1950 -14.2401 -14.2387 -14.2179 -14.2172 -14.2152 -14.2147 -4.0413 -4.0413 2.2886 2.5753 3.5616 4.0808 4.6805 4.9163 8.6385 8.7393 8.9951 9.1776 9.9103 9.9788 11.9567 12.1244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1964 -17.1959 -17.1951 -17.1947 -14.2395 -14.2376 -14.2176 -14.2168 -14.2149 -14.2144 -3.9270 -3.9267 2.0651 2.4552 3.1826 3.8205 4.3571 4.5957 8.6752 8.9185 9.2854 9.3776 10.8117 11.0410 11.3876 11.4558 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9088 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1967 -17.1967 -17.1951 -17.1948 -14.2399 -14.2388 -14.2186 -14.2182 -14.2142 -14.2141 -4.0312 -4.0311 1.9969 2.1482 3.9808 4.3214 5.1112 5.1805 8.0851 8.0987 9.4728 9.6078 10.2349 10.2486 11.1500 11.1742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1968 -17.1968 -17.1954 -17.1950 -14.2403 -14.2391 -14.2188 -14.2182 -14.2146 -14.2143 -4.0869 -4.0869 2.1557 2.3389 3.8954 4.2785 5.3388 5.4252 8.2175 8.2654 9.6004 9.6387 10.0421 10.0430 11.4102 11.5603 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9149 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7873 -36.7873 -17.1966 -17.1962 -17.1954 -17.1950 -14.2401 -14.2387 -14.2179 -14.2172 -14.2152 -14.2147 -4.0413 -4.0413 2.2886 2.5753 3.5616 4.0808 4.6805 4.9163 8.6385 8.7393 8.9951 9.1776 9.9103 9.9788 11.9567 12.1244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9117 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1963 -17.1960 -17.1949 -17.1949 -14.2395 -14.2382 -14.2170 -14.2167 -14.2149 -14.2146 -3.9342 -3.9339 2.1405 2.3767 3.4811 3.9040 4.5302 4.6076 7.5148 7.5552 8.7326 8.8963 11.6397 11.6742 12.2890 12.2907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9104 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7874 -17.1963 -17.1955 -17.1949 -17.1948 -14.2392 -14.2375 -14.2164 -14.2162 -14.2153 -14.2147 -3.8753 -3.8748 2.0896 2.4731 3.2071 3.8030 4.0946 4.1361 8.2357 8.2705 9.0274 9.1860 11.0177 11.0218 11.9022 11.9161 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1964 -17.1959 -17.1951 -17.1947 -14.2395 -14.2376 -14.2176 -14.2168 -14.2149 -14.2144 -3.9270 -3.9267 2.0651 2.4552 3.1826 3.8205 4.3571 4.5957 8.6752 8.9185 9.2854 9.3776 10.8117 11.0410 11.3876 11.4557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 9120 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1962 -17.1961 -17.1951 -17.1947 -14.2395 -14.2377 -14.2177 -14.2166 -14.2148 -14.2145 -3.9271 -3.9267 2.0793 2.6723 2.8153 3.6219 4.7316 4.8223 7.8547 7.8871 10.5465 10.9426 11.0259 11.1179 11.7255 11.7454 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9110 PWs) bands (ev): -70.1218 -70.1218 -40.4618 -40.4618 -37.0756 -37.0756 -36.7874 -36.7874 -36.7874 -36.7873 -17.1964 -17.1959 -17.1951 -17.1947 -14.2395 -14.2376 -14.2176 -14.2168 -14.2149 -14.2144 -3.9270 -3.9267 2.0651 2.4552 3.1826 3.8205 4.3571 4.5957 8.6752 8.9185 9.2854 9.3776 10.8117 11.0410 11.3876 11.4557 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.6719 ev ! total energy = -296.46802738 Ry Harris-Foulkes estimate = -296.46802738 Ry estimated scf accuracy < 4.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -194.73287126 Ry hartree contribution = 101.69979547 Ry xc contribution = -53.51580602 Ry ewald contribution = -149.91912847 Ry smearing contrib. (-TS) = -0.00001710 Ry convergence has been achieved in 7 iterations Writing output data file LiMgBi.save init_run : 3.82s CPU 2.07s WALL ( 1 calls) electrons : 88.32s CPU 45.81s WALL ( 1 calls) Called by init_run: wfcinit : 3.04s CPU 1.61s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 73.69s CPU 38.07s WALL ( 8 calls) sum_band : 13.44s CPU 7.03s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.07s CPU 0.04s WALL ( 8 calls) newd : 1.06s CPU 0.64s WALL ( 8 calls) mix_rho : 0.06s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.15s WALL ( 544 calls) cegterg : 71.74s CPU 37.07s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.02s CPU 0.52s WALL ( 256 calls) addusdens : 0.66s CPU 0.43s WALL ( 8 calls) Called by *egterg: h_psi : 54.83s CPU 28.47s WALL ( 1132 calls) s_psi : 1.14s CPU 0.57s WALL ( 1132 calls) g_psi : 0.12s CPU 0.05s WALL ( 844 calls) cdiaghg : 11.84s CPU 6.12s WALL ( 1068 calls) cegterg:over : 1.86s CPU 0.95s WALL ( 844 calls) cegterg:upda : 2.06s CPU 1.04s WALL ( 844 calls) cegterg:last : 0.58s CPU 0.27s WALL ( 256 calls) cdiaghg:chol : 0.62s CPU 0.36s WALL ( 1068 calls) cdiaghg:inve : 0.25s CPU 0.13s WALL ( 1068 calls) cdiaghg:para : 0.68s CPU 0.35s WALL ( 2136 calls) Called by h_psi: h_psi:vloc : 51.88s CPU 26.92s WALL ( 1132 calls) h_psi:vnl : 2.77s CPU 1.46s WALL ( 1132 calls) add_vuspsi : 1.40s CPU 0.72s WALL ( 1132 calls) General routines calbec : 1.79s CPU 0.96s WALL ( 1388 calls) fft : 0.18s CPU 0.09s WALL ( 242 calls) ffts : 0.06s CPU 0.04s WALL ( 64 calls) fftw : 59.21s CPU 30.76s WALL ( 117604 calls) interpolate : 0.11s CPU 0.06s WALL ( 64 calls) Parallel routines fft_scatter : 22.92s CPU 11.97s WALL ( 117910 calls) PWSCF : 1m35.94s CPU 0m52.38s WALL This run was terminated on: 2:34:53 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=