Program PWSCF v.5.4.0 starts on 10Feb2017 at 16:35:31 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 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 2362 2005 304 Max 72 64 19 2366 2025 308 Sum 2563 2299 649 85083 72497 10969 bravais-lattice index = 14 lattice parameter (alat) = 9.0009 a.u. unit-cell volume = 515.6354 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 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)= 9.000900 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1237 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) Ag 11.00 107.86820 Ag( 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: 85083 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72497 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 516, 40) NL pseudopotentials 0.38 Mb ( 258, 96) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2363) G-vector shells 0.00 Mb ( 550) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.26 Mb ( 516, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 31.98953, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.6 secs per-process dynamical memory: 6.4 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 = 4.94E-05, avg # of iterations = 5.5 total cpu time spent up to now is 20.7 secs total energy = -268.91454070 Ry Harris-Foulkes estimate = -268.92615900 Ry estimated scf accuracy < 0.01929444 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.03E-05, avg # of iterations = 2.0 total cpu time spent up to now is 27.1 secs total energy = -268.91846569 Ry Harris-Foulkes estimate = -268.92216148 Ry estimated scf accuracy < 0.00636350 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-05, avg # of iterations = 2.0 total cpu time spent up to now is 33.2 secs total energy = -268.91985262 Ry Harris-Foulkes estimate = -268.92042520 Ry estimated scf accuracy < 0.00109223 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 2.5 total cpu time spent up to now is 39.4 secs total energy = -268.92016780 Ry Harris-Foulkes estimate = -268.92029788 Ry estimated scf accuracy < 0.00029883 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.34E-07, avg # of iterations = 2.0 total cpu time spent up to now is 45.3 secs total energy = -268.92022174 Ry Harris-Foulkes estimate = -268.92022226 Ry estimated scf accuracy < 0.00000144 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-09, avg # of iterations = 3.1 total cpu time spent up to now is 53.2 secs total energy = -268.92022281 Ry Harris-Foulkes estimate = -268.92022293 Ry estimated scf accuracy < 0.00000023 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.29E-10, avg # of iterations = 2.0 total cpu time spent up to now is 59.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -38.3100 -38.3100 -38.2490 -38.2490 -15.1804 -15.1804 -15.1804 -15.1804 -12.2216 -12.2216 -12.2028 -12.2028 -12.2028 -12.2028 -2.6519 -2.6519 3.3226 3.3226 3.3226 3.3226 3.4284 3.4284 4.0699 4.0699 4.0699 4.0699 8.0463 8.0463 8.3608 8.3608 9.8922 9.8922 9.8922 9.8922 11.3170 11.3170 11.4150 11.4150 11.4150 11.4150 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 0.0000 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 ( 9117 PWs) bands (ev): -38.3097 -38.3097 -38.2493 -38.2493 -15.1806 -15.1800 -15.1798 -15.1798 -12.2206 -12.2206 -12.2030 -12.2030 -12.2023 -12.2011 -2.5317 -2.5317 3.3197 3.3203 3.3203 3.3614 3.4622 3.4622 4.0325 4.0325 4.0545 4.1036 6.8070 6.8070 8.2719 8.2719 9.3812 9.4090 9.4654 9.4654 11.5815 11.5815 11.8117 11.8205 12.4556 12.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9114 PWs) bands (ev): -38.3090 -38.3090 -38.2499 -38.2499 -15.1803 -15.1797 -15.1787 -15.1787 -12.2187 -12.2187 -12.2033 -12.2033 -12.2000 -12.1988 -2.2644 -2.2644 3.3385 3.3571 3.3571 3.3813 3.5709 3.5709 3.9715 3.9715 4.0964 4.1478 5.1647 5.1647 7.7865 7.7865 8.8270 8.8510 9.2223 9.2223 11.2676 11.2676 11.2954 11.3004 13.4283 13.4283 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 0.6264 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9030 PWs) bands (ev): -38.3086 -38.3086 -38.2502 -38.2502 -15.1799 -15.1799 -15.1780 -15.1780 -12.2178 -12.2178 -12.2033 -12.2033 -12.1982 -12.1982 -2.1137 -2.1137 3.3610 3.3610 3.4909 3.4909 3.6843 3.6843 3.9159 3.9159 4.1571 4.1571 4.3380 4.3380 7.5737 7.5737 8.6335 8.6335 9.1501 9.1501 10.9932 10.9932 11.0329 11.0329 13.5813 13.5813 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9117 PWs) bands (ev): -38.3097 -38.3097 -38.2493 -38.2493 -15.1806 -15.1800 -15.1798 -15.1798 -12.2206 -12.2206 -12.2030 -12.2030 -12.2023 -12.2011 -2.5317 -2.5317 3.3197 3.3203 3.3203 3.3614 3.4622 3.4622 4.0325 4.0325 4.0545 4.1036 6.8070 6.8070 8.2719 8.2719 9.3812 9.4090 9.4654 9.4654 11.5815 11.5815 11.8117 11.8205 12.4556 12.4556 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9121 PWs) bands (ev): -38.3096 -38.3096 -38.2494 -38.2494 -15.1802 -15.1802 -15.1797 -15.1797 -12.2203 -12.2203 -12.2027 -12.2027 -12.2016 -12.2016 -2.4905 -2.4905 3.2997 3.2997 3.3685 3.3685 3.4727 3.4727 4.0149 4.0149 4.0901 4.0901 6.8613 6.8613 7.7710 7.7710 8.4635 8.4635 10.5568 10.5568 11.0347 11.0347 11.9948 11.9948 12.4067 12.4067 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 ( 9116 PWs) bands (ev): -38.3090 -38.3090 -38.2499 -38.2499 -15.1801 -15.1796 -15.1788 -15.1788 -12.2188 -12.2187 -12.2026 -12.2026 -12.2005 -12.1995 -2.2677 -2.2664 3.2777 3.3067 3.3995 3.4268 3.5239 3.5974 3.9490 4.0293 4.0828 4.1447 5.5903 5.6920 7.0327 7.2697 7.7490 7.8181 10.3074 10.3366 11.2005 11.3934 11.9973 12.1269 12.6247 12.6464 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 ( 9088 PWs) bands (ev): -38.3085 -38.3085 -38.2504 -38.2503 -15.1796 -15.1795 -15.1782 -15.1780 -12.2175 -12.2173 -12.2030 -12.2024 -12.1987 -12.1985 -2.0676 -2.0643 3.3411 3.3884 3.4884 3.5107 3.5925 3.7165 3.9250 4.0640 4.1937 4.1948 4.4401 4.5051 6.5922 6.8469 7.5344 7.6079 9.9722 10.0128 11.4430 11.5688 12.0980 12.1063 13.6003 13.6010 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 ( 9097 PWs) bands (ev): -38.3087 -38.3087 -38.2502 -38.2502 -15.1799 -15.1794 -15.1783 -15.1781 -12.2178 -12.2175 -12.2031 -12.2024 -12.1994 -12.1985 -2.1198 -2.1167 3.3588 3.3776 3.4548 3.4697 3.5729 3.6597 3.9341 3.9985 4.1268 4.1792 4.7419 4.8554 6.4578 6.7198 7.9998 8.0449 9.8729 9.9329 11.6244 11.7170 12.0053 12.0240 13.8265 13.8325 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 ( 9097 PWs) bands (ev): -38.3092 -38.3092 -38.2497 -38.2497 -15.1803 -15.1796 -15.1792 -15.1791 -12.2194 -12.2192 -12.2029 -12.2028 -12.2012 -12.1998 -2.3597 -2.3585 3.3123 3.3166 3.3621 3.3970 3.4944 3.5488 3.9739 4.0069 4.0683 4.1366 5.9238 6.0796 7.0086 7.3129 8.7425 8.8135 9.8688 9.9392 11.8916 12.0280 12.1597 12.1852 12.3210 12.3665 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 0.3849-0.1361 ( 9114 PWs) bands (ev): -38.3090 -38.3090 -38.2499 -38.2499 -15.1803 -15.1797 -15.1787 -15.1787 -12.2187 -12.2187 -12.2033 -12.2033 -12.2000 -12.1988 -2.2644 -2.2644 3.3385 3.3571 3.3571 3.3813 3.5709 3.5709 3.9715 3.9715 4.0964 4.1478 5.1647 5.1647 7.7865 7.7865 8.8270 8.8510 9.2223 9.2223 11.2676 11.2676 11.2954 11.3004 13.4283 13.4283 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 0.6264 0.6264 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9116 PWs) bands (ev): -38.3090 -38.3090 -38.2499 -38.2499 -15.1801 -15.1796 -15.1788 -15.1788 -12.2188 -12.2187 -12.2026 -12.2026 -12.2005 -12.1995 -2.2677 -2.2664 3.2777 3.3067 3.3995 3.4268 3.5239 3.5974 3.9490 4.0293 4.0828 4.1447 5.5903 5.6920 7.0327 7.2697 7.7490 7.8181 10.3074 10.3366 11.2005 11.3934 11.9973 12.1269 12.6247 12.6464 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 ( 9092 PWs) bands (ev): -38.3087 -38.3087 -38.2502 -38.2502 -15.1794 -15.1794 -15.1785 -15.1785 -12.2180 -12.2180 -12.2018 -12.2018 -12.1994 -12.1994 -2.1212 -2.1212 3.1968 3.1968 3.5043 3.5043 3.6208 3.6208 4.0140 4.0140 4.1473 4.1473 5.5234 5.5234 6.4690 6.4690 7.0314 7.0314 9.7928 9.7928 10.6414 10.6414 13.2582 13.2583 14.3053 14.4534 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 0.3849-0.7485 ( 9087 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1790 -15.1783 -15.1778 -12.2171 -12.2169 -12.2020 -12.2010 -12.1989 -12.1985 -1.9639 -1.9602 3.2014 3.2430 3.5491 3.6008 3.6318 3.7349 4.0187 4.1520 4.2193 4.2246 4.7113 4.9521 5.7134 6.1294 6.6033 6.6956 9.7408 9.7922 11.1735 11.3334 13.4171 13.5169 14.3071 14.3111 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 0.3849-0.5443 ( 9120 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1794 -15.1789 -15.1784 -15.1777 -12.2169 -12.2166 -12.2024 -12.2006 -12.1997 -12.1984 -1.9649 -1.9594 3.3243 3.3679 3.5804 3.5992 3.6495 3.7332 4.0571 4.1269 4.1375 4.2544 4.4077 4.7198 5.3942 5.8733 7.0715 7.1192 9.8818 9.8958 12.5719 12.9305 13.0849 13.1361 13.6542 13.7161 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 ( 9097 PWs) bands (ev): -38.3087 -38.3087 -38.2502 -38.2502 -15.1799 -15.1794 -15.1783 -15.1781 -12.2178 -12.2175 -12.2031 -12.2024 -12.1994 -12.1985 -2.1198 -2.1167 3.3588 3.3776 3.4548 3.4697 3.5729 3.6597 3.9341 3.9985 4.1268 4.1792 4.7419 4.8554 6.4578 6.7198 7.9998 8.0449 9.8729 9.9329 11.6244 11.7170 12.0053 12.0240 13.8265 13.8326 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 ( 9030 PWs) bands (ev): -38.3086 -38.3086 -38.2502 -38.2502 -15.1799 -15.1799 -15.1780 -15.1780 -12.2178 -12.2178 -12.2033 -12.2033 -12.1982 -12.1982 -2.1137 -2.1137 3.3610 3.3610 3.4909 3.4909 3.6843 3.6843 3.9159 3.9159 4.1571 4.1571 4.3380 4.3380 7.5737 7.5737 8.6335 8.6335 9.1501 9.1501 10.9932 10.9932 11.0329 11.0329 13.5813 13.5813 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 0.9971 0.9971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9088 PWs) bands (ev): -38.3085 -38.3085 -38.2504 -38.2503 -15.1796 -15.1795 -15.1782 -15.1780 -12.2175 -12.2173 -12.2030 -12.2024 -12.1987 -12.1985 -2.0676 -2.0643 3.3411 3.3884 3.4884 3.5107 3.5925 3.7165 3.9250 4.0640 4.1937 4.1948 4.4401 4.5051 6.5922 6.8469 7.5344 7.6079 9.9722 10.0128 11.4430 11.5688 12.0980 12.1063 13.6003 13.6010 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 ( 9087 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1790 -15.1783 -15.1778 -12.2171 -12.2169 -12.2020 -12.2010 -12.1989 -12.1985 -1.9639 -1.9602 3.2014 3.2430 3.5491 3.6008 3.6318 3.7349 4.0187 4.1520 4.2193 4.2246 4.7113 4.9521 5.7134 6.1294 6.6033 6.6956 9.7408 9.7922 11.1735 11.3334 13.4171 13.5169 14.3071 14.3111 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 = 0.0000-0.5774-0.4082 ( 9064 PWs) bands (ev): -38.3082 -38.3082 -38.2507 -38.2507 -15.1789 -15.1789 -15.1779 -15.1779 -12.2170 -12.2170 -12.2013 -12.2013 -12.1981 -12.1981 -1.9052 -1.9052 3.1106 3.1106 3.6485 3.6485 3.6818 3.6818 4.1396 4.1396 4.2413 4.2413 4.8251 4.8251 5.8570 5.8570 6.4562 6.4562 9.3534 9.3534 10.5492 10.5492 14.5247 14.5247 15.9313 15.9313 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9116 PWs) bands (ev): -38.3090 -38.3090 -38.2499 -38.2499 -15.1801 -15.1796 -15.1788 -15.1788 -12.2188 -12.2187 -12.2026 -12.2026 -12.2005 -12.1995 -2.2677 -2.2664 3.2777 3.3067 3.3995 3.4268 3.5239 3.5974 3.9490 4.0293 4.0828 4.1447 5.5903 5.6920 7.0327 7.2697 7.7490 7.8181 10.3074 10.3366 11.2005 11.3934 11.9973 12.1269 12.6247 12.6464 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 ( 9097 PWs) bands (ev): -38.3092 -38.3092 -38.2497 -38.2497 -15.1803 -15.1796 -15.1792 -15.1791 -12.2194 -12.2192 -12.2029 -12.2028 -12.2012 -12.1998 -2.3597 -2.3585 3.3123 3.3166 3.3621 3.3970 3.4944 3.5488 3.9739 4.0069 4.0683 4.1366 5.9238 6.0796 7.0086 7.3129 8.7425 8.8135 9.8688 9.9392 11.8916 12.0280 12.1597 12.1852 12.3210 12.3665 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 0.2887-0.8165 ( 9093 PWs) bands (ev): -38.3086 -38.3086 -38.2504 -38.2504 -15.1796 -15.1792 -15.1784 -15.1781 -12.2175 -12.2173 -12.2024 -12.2016 -12.1996 -12.1987 -2.0710 -2.0673 3.2989 3.3578 3.4465 3.4884 3.5861 3.6991 3.9407 4.0765 4.1315 4.1861 4.9419 5.2019 5.9086 6.3836 7.0187 7.2935 10.4893 10.5344 11.3552 11.6683 12.0153 12.2754 13.7318 14.1477 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 ( 9092 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1791 -15.1783 -15.1776 -12.2169 -12.2166 -12.2023 -12.2009 -12.1992 -12.1987 -1.9649 -1.9594 3.3779 3.4021 3.5041 3.5768 3.6407 3.7106 4.0242 4.0994 4.2346 4.3174 4.3722 4.5838 5.6437 6.1152 6.6224 6.9014 10.5774 10.6183 11.5661 11.7074 12.8852 13.2751 13.9168 14.1147 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 ( 9088 PWs) bands (ev): -38.3085 -38.3085 -38.2504 -38.2503 -15.1796 -15.1795 -15.1782 -15.1780 -12.2175 -12.2173 -12.2030 -12.2024 -12.1987 -12.1985 -2.0676 -2.0643 3.3411 3.3884 3.4884 3.5107 3.5925 3.7165 3.9250 4.0640 4.1937 4.1948 4.4401 4.5051 6.5922 6.8469 7.5344 7.6079 9.9722 10.0128 11.4430 11.5688 12.0980 12.1063 13.6003 13.6010 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 ( 9097 PWs) bands (ev): -38.3087 -38.3087 -38.2502 -38.2502 -15.1799 -15.1794 -15.1783 -15.1781 -12.2178 -12.2175 -12.2031 -12.2024 -12.1994 -12.1985 -2.1198 -2.1167 3.3588 3.3776 3.4548 3.4697 3.5729 3.6597 3.9341 3.9985 4.1268 4.1792 4.7419 4.8554 6.4578 6.7198 7.9998 8.0449 9.8729 9.9329 11.6244 11.7170 12.0053 12.0240 13.8265 13.8326 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 ( 9093 PWs) bands (ev): -38.3086 -38.3086 -38.2504 -38.2504 -15.1796 -15.1792 -15.1784 -15.1781 -12.2175 -12.2173 -12.2024 -12.2016 -12.1996 -12.1987 -2.0710 -2.0673 3.2989 3.3578 3.4465 3.4884 3.5861 3.6991 3.9407 4.0765 4.1315 4.1861 4.9419 5.2019 5.9086 6.3836 7.0187 7.2935 10.4893 10.5344 11.3552 11.6683 12.0153 12.2754 13.7318 14.1476 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 ( 9087 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1790 -15.1783 -15.1778 -12.2171 -12.2169 -12.2020 -12.2010 -12.1989 -12.1985 -1.9639 -1.9602 3.2014 3.2430 3.5491 3.6008 3.6318 3.7349 4.0187 4.1520 4.2193 4.2246 4.7113 4.9521 5.7134 6.1294 6.6033 6.6956 9.7408 9.7922 11.1735 11.3334 13.4171 13.5169 14.3071 14.3111 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 = 0.1667-0.6736-0.2722 ( 9078 PWs) bands (ev): -38.3082 -38.3082 -38.2507 -38.2507 -15.1790 -15.1786 -15.1786 -15.1775 -12.2166 -12.2165 -12.2019 -12.2002 -12.1992 -12.1986 -1.9099 -1.9045 3.2664 3.3228 3.5465 3.6240 3.6609 3.7323 4.0538 4.1460 4.2375 4.3513 4.5155 4.8198 5.4703 5.8864 6.1912 6.3110 10.3094 10.3690 11.4369 11.6725 13.0090 13.0256 14.5303 14.5931 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 ( 9092 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1791 -15.1783 -15.1776 -12.2169 -12.2166 -12.2023 -12.2009 -12.1992 -12.1987 -1.9649 -1.9594 3.3779 3.4021 3.5041 3.5768 3.6407 3.7106 4.0242 4.0994 4.2346 4.3174 4.3722 4.5838 5.6437 6.1152 6.6224 6.9014 10.5774 10.6183 11.5661 11.7074 12.8852 13.2751 13.9168 14.1148 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 ( 9120 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1794 -15.1789 -15.1784 -15.1777 -12.2169 -12.2166 -12.2024 -12.2006 -12.1997 -12.1984 -1.9649 -1.9594 3.3243 3.3679 3.5804 3.5992 3.6495 3.7332 4.0571 4.1269 4.1375 4.2544 4.4077 4.7198 5.3942 5.8733 7.0715 7.1192 9.8818 9.8958 12.5719 12.9305 13.0849 13.1361 13.6542 13.7161 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 ( 9092 PWs) bands (ev): -38.3083 -38.3083 -38.2506 -38.2506 -15.1792 -15.1791 -15.1783 -15.1776 -12.2169 -12.2166 -12.2023 -12.2009 -12.1992 -12.1987 -1.9649 -1.9594 3.3779 3.4021 3.5041 3.5768 3.6407 3.7106 4.0242 4.0994 4.2346 4.3174 4.3722 4.5838 5.6437 6.1152 6.6224 6.9014 10.5774 10.6183 11.5661 11.7074 12.8852 13.2751 13.9168 14.1148 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 9.2293 ev ! total energy = -268.92022284 Ry Harris-Foulkes estimate = -268.92022285 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.04149433 Ry hartree contribution = 66.29603331 Ry xc contribution = -61.96058511 Ry ewald contribution = -176.21412697 Ry smearing contrib. (-TS) = -0.00004973 Ry convergence has been achieved in 7 iterations Writing output data file Li2AgBi.save init_run : 5.73s CPU 3.03s WALL ( 1 calls) electrons : 103.00s CPU 53.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.72s CPU 2.45s WALL ( 1 calls) potinit : 0.12s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 85.11s CPU 44.10s WALL ( 8 calls) sum_band : 16.06s CPU 8.42s WALL ( 8 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.06s WALL ( 8 calls) newd : 1.72s CPU 0.97s WALL ( 8 calls) mix_rho : 0.07s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.21s WALL ( 544 calls) cegterg : 81.78s CPU 42.40s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.93s CPU 0.98s WALL ( 256 calls) addusdens : 1.02s CPU 0.67s WALL ( 8 calls) Called by *egterg: h_psi : 63.18s CPU 32.81s WALL ( 1048 calls) s_psi : 2.19s CPU 1.20s WALL ( 1048 calls) g_psi : 0.11s CPU 0.06s WALL ( 760 calls) cdiaghg : 12.74s CPU 6.61s WALL ( 984 calls) cegterg:over : 2.54s CPU 1.28s WALL ( 760 calls) cegterg:upda : 2.32s CPU 1.19s WALL ( 760 calls) cegterg:last : 0.65s CPU 0.34s WALL ( 256 calls) cdiaghg:chol : 0.72s CPU 0.39s WALL ( 984 calls) cdiaghg:inve : 0.27s CPU 0.17s WALL ( 984 calls) cdiaghg:para : 0.70s CPU 0.37s WALL ( 1968 calls) Called by h_psi: h_psi:vloc : 58.06s CPU 30.25s WALL ( 1048 calls) h_psi:vnl : 4.93s CPU 2.47s WALL ( 1048 calls) add_vuspsi : 2.65s CPU 1.34s WALL ( 1048 calls) General routines calbec : 2.95s CPU 1.48s WALL ( 1304 calls) fft : 0.19s CPU 0.11s WALL ( 242 calls) ffts : 0.08s CPU 0.03s WALL ( 64 calls) fftw : 65.98s CPU 34.33s WALL ( 138564 calls) interpolate : 0.12s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 28.09s CPU 14.76s WALL ( 138870 calls) PWSCF : 1m53.12s CPU 1m 2.30s WALL This run was terminated on: 16:36:33 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=