Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:25:54 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 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 70 63 18 2346 1999 300 Max 71 64 19 2351 2016 303 Sum 2539 2287 649 84499 72257 10849 bravais-lattice index = 14 lattice parameter (alat) = 8.9822 a.u. unit-cell volume = 512.4270 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 8.982192 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 atomic species valence mass pseudopotential Li 3.00 6.94100 Li( 1.00) Bi 15.00 208.98040 Bi( 1.00) 12 Sym. Ops., with 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 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 = 6 180 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 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 84499 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 72257 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 526, 32) NL pseudopotentials 0.30 Mb ( 263, 76) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2347) G-vector shells 0.00 Mb ( 569) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.03 Mb ( 526, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 23.98532, renormalised to 24.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.59E-05, avg # of iterations = 5.1 total cpu time spent up to now is 10.5 secs total energy = -199.52862157 Ry Harris-Foulkes estimate = -199.53598022 Ry estimated scf accuracy < 0.01621098 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 2.0 total cpu time spent up to now is 13.7 secs total energy = -199.53081346 Ry Harris-Foulkes estimate = -199.53210425 Ry estimated scf accuracy < 0.00252830 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 3.0 total cpu time spent up to now is 17.3 secs total energy = -199.53142818 Ry Harris-Foulkes estimate = -199.53154176 Ry estimated scf accuracy < 0.00028674 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 2.4 total cpu time spent up to now is 20.6 secs total energy = -199.53148393 Ry Harris-Foulkes estimate = -199.53148244 Ry estimated scf accuracy < 0.00000232 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-09, avg # of iterations = 3.3 total cpu time spent up to now is 24.3 secs total energy = -199.53148482 Ry Harris-Foulkes estimate = -199.53148483 Ry estimated scf accuracy < 0.00000017 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 27.4 secs total energy = -199.53148484 Ry Harris-Foulkes estimate = -199.53148485 Ry estimated scf accuracy < 0.00000001 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-11, avg # of iterations = 2.0 total cpu time spent up to now is 30.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9185 PWs) bands (ev): -41.2142 -41.2142 -40.5013 -40.5013 -40.4952 -40.4952 -17.4599 -17.4599 -17.4599 -17.4599 -14.4949 -14.4949 -14.4803 -14.4803 -14.4803 -14.4803 -4.6536 -4.6536 4.4849 4.4849 6.4832 6.4832 6.4832 6.4832 6.8861 6.8861 8.8210 8.8210 8.8210 8.8210 8.8975 8.8976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 9075 PWs) bands (ev): -41.2141 -41.2141 -40.5009 -40.5009 -40.4955 -40.4955 -17.4597 -17.4597 -17.4590 -17.4590 -14.4935 -14.4935 -14.4803 -14.4803 -14.4790 -14.4790 -4.5491 -4.5491 3.7767 3.7767 5.3068 5.3068 6.2055 6.2055 7.5467 7.5467 9.0114 9.0114 9.1256 9.1256 9.9913 9.9914 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 9048 PWs) bands (ev): -41.2139 -41.2139 -40.4998 -40.4998 -40.4967 -40.4967 -17.4594 -17.4594 -17.4572 -17.4572 -14.4910 -14.4910 -14.4802 -14.4802 -14.4765 -14.4765 -4.3144 -4.3144 2.4777 2.4777 4.7977 4.7977 5.8688 5.8688 7.5464 7.5464 8.3863 8.3863 8.4007 8.4007 10.8479 10.8479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9030 PWs) bands (ev): -41.2139 -41.2139 -40.4983 -40.4983 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 9075 PWs) bands (ev): -41.2141 -41.2141 -40.5009 -40.5009 -40.4955 -40.4955 -17.4597 -17.4597 -17.4590 -17.4590 -14.4935 -14.4935 -14.4803 -14.4803 -14.4790 -14.4790 -4.5491 -4.5491 3.7767 3.7767 5.3068 5.3068 6.2055 6.2055 7.5467 7.5467 9.0114 9.0114 9.1256 9.1256 9.9912 9.9913 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 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 9053 PWs) bands (ev): -41.2141 -41.2141 -40.5008 -40.5008 -40.4956 -40.4956 -17.4593 -17.4593 -17.4591 -17.4591 -14.4930 -14.4930 -14.4798 -14.4798 -14.4791 -14.4791 -4.5135 -4.5135 3.7810 3.7810 5.0605 5.0605 5.4935 5.4935 8.2093 8.2093 8.8299 8.8299 9.0781 9.0781 9.7721 9.7721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 9070 PWs) bands (ev): -41.2140 -41.2140 -40.5000 -40.5000 -40.4964 -40.4964 -17.4590 -17.4590 -17.4577 -17.4577 -14.4908 -14.4908 -14.4797 -14.4797 -14.4771 -14.4771 -4.3183 -4.3183 2.8531 2.8531 4.3753 4.3753 5.1113 5.1113 7.7239 7.7239 8.9983 8.9983 9.4506 9.4506 9.8533 9.8533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4977 -40.4977 -17.4587 -17.4587 -17.4565 -17.4565 -14.4892 -14.4892 -14.4794 -14.4794 -14.4756 -14.4756 -4.1398 -4.1398 2.1158 2.1158 4.0462 4.0462 4.9185 4.9185 7.5840 7.5840 8.8773 8.8773 9.2303 9.2303 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4973 -40.4973 -17.4589 -17.4589 -17.4568 -17.4568 -14.4895 -14.4895 -14.4796 -14.4796 -14.4760 -14.4760 -4.1859 -4.1859 2.2817 2.2817 3.9571 3.9571 5.2364 5.2364 7.7308 7.7308 8.7278 8.7278 9.2450 9.2450 11.0078 11.0079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 9049 PWs) bands (ev): -41.2140 -41.2140 -40.5003 -40.5003 -40.4962 -40.4962 -17.4593 -17.4593 -17.4580 -17.4580 -14.4917 -14.4917 -14.4801 -14.4801 -14.4776 -14.4776 -4.3984 -4.3984 3.1131 3.1131 4.4290 4.4290 5.8228 5.8228 7.8727 7.8727 8.9244 8.9244 9.4577 9.4577 9.5259 9.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9048 PWs) bands (ev): -41.2139 -41.2139 -40.4998 -40.4998 -40.4967 -40.4967 -17.4594 -17.4594 -17.4572 -17.4572 -14.4910 -14.4910 -14.4802 -14.4802 -14.4765 -14.4765 -4.3144 -4.3144 2.4777 2.4777 4.7977 4.7977 5.8688 5.8688 7.5464 7.5464 8.3863 8.3863 8.4007 8.4007 10.8479 10.8479 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9070 PWs) bands (ev): -41.2140 -41.2140 -40.5000 -40.5000 -40.4964 -40.4964 -17.4590 -17.4590 -17.4577 -17.4577 -14.4908 -14.4908 -14.4797 -14.4797 -14.4771 -14.4771 -4.3183 -4.3183 2.8531 2.8531 4.3753 4.3753 5.1113 5.1113 7.7239 7.7239 8.9983 8.9983 9.4506 9.4506 9.8533 9.8533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 9068 PWs) bands (ev): -41.2139 -41.2139 -40.4998 -40.4998 -40.4967 -40.4967 -17.4580 -17.4580 -17.4576 -17.4576 -14.4897 -14.4897 -14.4788 -14.4788 -14.4765 -14.4765 -4.1925 -4.1925 2.7253 2.7253 3.9302 3.9302 4.4546 4.4546 6.8303 6.8303 8.8015 8.8015 10.6746 10.6746 11.5862 11.5862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 9041 PWs) bands (ev): -41.2138 -41.2138 -40.4992 -40.4992 -40.4974 -40.4974 -17.4577 -17.4577 -17.4568 -17.4568 -14.4883 -14.4883 -14.4783 -14.4783 -14.4757 -14.4757 -4.0520 -4.0520 2.3501 2.3501 3.4831 3.4831 4.1659 4.1659 6.8840 6.8840 9.3348 9.3348 10.7333 10.7333 11.4749 11.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 9048 PWs) bands (ev): -41.2138 -41.2138 -40.4983 -40.4983 -40.4983 -40.4983 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4761 -14.4761 -4.0494 -4.0494 2.3303 2.3303 3.1770 3.1770 4.4698 4.4698 7.3424 7.3424 10.0510 10.0510 10.5452 10.5452 11.2294 11.2295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4973 -40.4973 -17.4589 -17.4589 -17.4568 -17.4568 -14.4895 -14.4895 -14.4796 -14.4796 -14.4760 -14.4760 -4.1859 -4.1859 2.2817 2.2817 3.9571 3.9571 5.2364 5.2364 7.7308 7.7308 8.7278 8.7278 9.2450 9.2450 11.0078 11.0079 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 0.0000 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): -41.2139 -41.2139 -40.4983 -40.4983 -40.4982 -40.4982 -17.4593 -17.4593 -17.4563 -17.4563 -14.4900 -14.4900 -14.4799 -14.4799 -14.4752 -14.4752 -4.1804 -4.1804 1.9233 1.9233 4.6553 4.6553 5.7564 5.7564 7.5138 7.5138 8.0224 8.0224 8.0889 8.0889 11.1621 11.1621 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4977 -40.4977 -17.4587 -17.4587 -17.4565 -17.4565 -14.4892 -14.4892 -14.4794 -14.4794 -14.4756 -14.4756 -4.1398 -4.1398 2.1158 2.1158 4.0462 4.0462 4.9185 4.9185 7.5840 7.5840 8.8773 8.8773 9.2303 9.2303 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 9041 PWs) bands (ev): -41.2138 -41.2138 -40.4992 -40.4992 -40.4974 -40.4974 -17.4577 -17.4577 -17.4568 -17.4568 -14.4883 -14.4883 -14.4783 -14.4783 -14.4757 -14.4757 -4.0520 -4.0520 2.3501 2.3501 3.4831 3.4831 4.1659 4.1659 6.8840 6.8840 9.3348 9.3348 10.7333 10.7333 11.4749 11.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 8984 PWs) bands (ev): -41.2138 -41.2138 -40.4993 -40.4993 -40.4972 -40.4972 -17.4574 -17.4574 -17.4567 -17.4567 -14.4881 -14.4881 -14.4782 -14.4782 -14.4750 -14.4750 -4.0044 -4.0044 2.2368 2.2368 3.5289 3.5289 4.0845 4.0845 6.3008 6.3008 8.7885 8.7885 11.7645 11.7645 12.9726 12.9726 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 0.6679 0.6679 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9070 PWs) bands (ev): -41.2140 -41.2140 -40.5000 -40.5000 -40.4964 -40.4964 -17.4590 -17.4590 -17.4577 -17.4577 -14.4908 -14.4908 -14.4797 -14.4797 -14.4771 -14.4771 -4.3183 -4.3183 2.8531 2.8531 4.3753 4.3753 5.1113 5.1113 7.7239 7.7239 8.9983 8.9983 9.4506 9.4506 9.8533 9.8533 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 9049 PWs) bands (ev): -41.2140 -41.2140 -40.5003 -40.5003 -40.4962 -40.4962 -17.4593 -17.4593 -17.4580 -17.4580 -14.4917 -14.4917 -14.4801 -14.4801 -14.4776 -14.4776 -4.3984 -4.3984 3.1131 3.1131 4.4290 4.4290 5.8228 5.8228 7.8727 7.8727 8.9244 8.9244 9.4577 9.4577 9.5260 9.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9048 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4972 -40.4972 -17.4583 -17.4583 -17.4570 -17.4570 -14.4890 -14.4890 -14.4789 -14.4789 -14.4762 -14.4762 -4.1444 -4.1444 2.4799 2.4799 3.6459 3.6459 4.5320 4.5320 7.7941 7.7941 8.9955 8.9955 9.7341 9.7341 11.1816 11.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 9040 PWs) bands (ev): -41.2138 -41.2138 -40.4983 -40.4983 -40.4982 -40.4982 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4761 -14.4761 -4.0494 -4.0494 2.2803 2.2803 3.3963 3.3963 4.1791 4.1791 8.1090 8.1090 8.7234 8.7234 11.0065 11.0065 11.1670 11.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 9038 PWs) bands (ev): -41.2139 -41.2139 -40.4988 -40.4988 -40.4977 -40.4977 -17.4587 -17.4587 -17.4565 -17.4565 -14.4892 -14.4892 -14.4794 -14.4794 -14.4756 -14.4756 -4.1398 -4.1398 2.1158 2.1158 4.0462 4.0462 4.9185 4.9185 7.5840 7.5840 8.8773 8.8773 9.2303 9.2303 11.1146 11.1146 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 9042 PWs) bands (ev): -41.2139 -41.2139 -40.4992 -40.4992 -40.4973 -40.4973 -17.4589 -17.4589 -17.4568 -17.4568 -14.4895 -14.4895 -14.4796 -14.4796 -14.4760 -14.4760 -4.1859 -4.1859 2.2817 2.2817 3.9571 3.9571 5.2364 5.2364 7.7308 7.7308 8.7278 8.7278 9.2450 9.2450 11.0078 11.0079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 9048 PWs) bands (ev): -41.2139 -41.2139 -40.4993 -40.4993 -40.4972 -40.4972 -17.4583 -17.4583 -17.4570 -17.4570 -14.4890 -14.4890 -14.4789 -14.4789 -14.4762 -14.4762 -4.1444 -4.1444 2.4799 2.4799 3.6459 3.6459 4.5320 4.5320 7.7941 7.7941 8.9955 8.9955 9.7341 9.7341 11.1816 11.1816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 9041 PWs) bands (ev): -41.2138 -41.2138 -40.4992 -40.4992 -40.4974 -40.4974 -17.4577 -17.4577 -17.4568 -17.4568 -14.4883 -14.4883 -14.4783 -14.4783 -14.4757 -14.4757 -4.0520 -4.0520 2.3501 2.3501 3.4831 3.4831 4.1659 4.1659 6.8840 6.8840 9.3348 9.3348 10.7333 10.7333 11.4749 11.4749 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 9018 PWs) bands (ev): -41.2138 -41.2138 -40.4988 -40.4988 -40.4977 -40.4977 -17.4573 -17.4573 -17.4569 -17.4569 -14.4877 -14.4877 -14.4778 -14.4778 -14.4760 -14.4760 -4.0029 -4.0029 2.3456 2.3456 3.3702 3.3702 3.7225 3.7225 7.4323 7.4323 9.7092 9.7092 10.0721 10.0721 11.9345 11.9345 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 9040 PWs) bands (ev): -41.2138 -41.2138 -40.4983 -40.4983 -40.4982 -40.4982 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4761 -14.4761 -4.0494 -4.0494 2.2803 2.2803 3.3963 3.3963 4.1791 4.1791 8.1090 8.1090 8.7234 8.7234 11.0065 11.0065 11.1669 11.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.0000 ( 9048 PWs) bands (ev): -41.2138 -41.2138 -40.4983 -40.4983 -40.4983 -40.4983 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4761 -14.4761 -4.0494 -4.0494 2.3303 2.3303 3.1770 3.1770 4.4698 4.4698 7.3424 7.3424 10.0510 10.0510 10.5452 10.5452 11.2294 11.2295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 9040 PWs) bands (ev): -41.2138 -41.2138 -40.4983 -40.4983 -40.4982 -40.4982 -17.4579 -17.4579 -17.4566 -17.4566 -14.4880 -14.4880 -14.4783 -14.4783 -14.4761 -14.4761 -4.0494 -4.0494 2.2803 2.2803 3.3963 3.3963 4.1791 4.1791 8.1090 8.1090 8.7234 8.7234 11.0065 11.0065 11.1670 11.1670 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.3103 ev ! total energy = -199.53148484 Ry Harris-Foulkes estimate = -199.53148484 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -94.81856706 Ry hartree contribution = 52.38303412 Ry xc contribution = -43.23901959 Ry ewald contribution = -113.85691436 Ry smearing contrib. (-TS) = -0.00001795 Ry convergence has been achieved in 7 iterations Writing output data file Li3Bi.save init_run : 1.56s CPU 1.65s WALL ( 1 calls) electrons : 26.94s CPU 27.34s WALL ( 1 calls) Called by init_run: wfcinit : 1.37s CPU 1.41s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 22.60s CPU 22.87s WALL ( 8 calls) sum_band : 3.99s CPU 4.02s WALL ( 8 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.04s CPU 0.04s WALL ( 8 calls) newd : 0.28s CPU 0.31s WALL ( 8 calls) mix_rho : 0.03s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.08s WALL ( 544 calls) cegterg : 21.60s CPU 21.75s WALL ( 256 calls) Called by sum_band: sum_band:bec : 0.31s CPU 0.32s WALL ( 256 calls) addusdens : 0.24s CPU 0.26s WALL ( 8 calls) Called by *egterg: h_psi : 17.54s CPU 17.81s WALL ( 1042 calls) s_psi : 0.44s CPU 0.37s WALL ( 1042 calls) g_psi : 0.07s CPU 0.04s WALL ( 754 calls) cdiaghg : 3.01s CPU 2.85s WALL ( 978 calls) cegterg:over : 0.49s CPU 0.50s WALL ( 754 calls) cegterg:upda : 0.50s CPU 0.59s WALL ( 754 calls) cegterg:last : 0.19s CPU 0.18s WALL ( 256 calls) cdiaghg:chol : 0.19s CPU 0.19s WALL ( 978 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 978 calls) cdiaghg:para : 0.13s CPU 0.19s WALL ( 1956 calls) Called by h_psi: h_psi:vloc : 16.47s CPU 16.77s WALL ( 1042 calls) h_psi:vnl : 1.04s CPU 0.99s WALL ( 1042 calls) add_vuspsi : 0.50s CPU 0.45s WALL ( 1042 calls) General routines calbec : 0.68s CPU 0.68s WALL ( 1298 calls) fft : 0.09s CPU 0.09s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 18.42s CPU 18.72s WALL ( 107148 calls) interpolate : 0.05s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 6.36s CPU 6.34s WALL ( 107454 calls) PWSCF : 31.21s CPU 33.17s WALL This run was terminated on: 14:26:27 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=