Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 8 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized 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 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 35 10 4604 1698 254 Max 71 36 11 4611 1722 261 Sum 2527 1285 367 165837 61439 9271 bravais-lattice index = 14 lattice parameter (alat) = 8.9384 a.u. unit-cell volume = 1004.1779 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 59.0000 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)= 8.938404 celldm(2)= 1.000000 celldm(3)= 1.623679 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.623679 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.615885 ) PseudoPot. # 1 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ca 10.00 40.07800 Ca( 1.00) Bi 15.00 208.98040 Bi( 1.00) Mg 10.00 24.30500 Mg( 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 ) ( 0 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) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 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) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 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) = ( -1 -1 0 ) ( 0 1 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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -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 ) ( 0 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) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 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) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -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) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 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= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2052951), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2052951), wk = 0.0555556 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2052951), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2052951), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2052951), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2052951), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2052951), wk = 0.0370370 k( 15) = ( 0.0000000 0.1924501 -0.2052951), wk = 0.0555556 k( 16) = ( 0.0000000 0.3849002 -0.2052951), wk = 0.0555556 k( 17) = ( -0.1666667 0.4811252 -0.2052951), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 15) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0555556 k( 16) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 17) = ( -0.1666667 0.5000000 -0.3333333), wk = 0.1111111 Dense grid: 165837 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 61439 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 438, 72) NL pseudopotentials 0.43 Mb ( 219, 130) Each V/rho on FFT grid 0.19 Mb ( 12288) Each G-vector array 0.04 Mb ( 4606) G-vector shells 0.02 Mb ( 2120) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.92 Mb ( 438, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 130, 2, 72) Arrays for rho mixing 1.50 Mb ( 12288, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 59.99159, renormalised to 60.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.9 secs per-process dynamical memory: 46.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.41E-04, avg # of iterations = 7.2 total cpu time spent up to now is 14.5 secs total energy = -638.25977681 Ry Harris-Foulkes estimate = -638.30721622 Ry estimated scf accuracy < 0.09126306 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 5.5 total cpu time spent up to now is 19.3 secs total energy = -638.24592031 Ry Harris-Foulkes estimate = -638.33861855 Ry estimated scf accuracy < 0.23650890 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 6.4 total cpu time spent up to now is 24.1 secs total energy = -638.29207775 Ry Harris-Foulkes estimate = -638.29446842 Ry estimated scf accuracy < 0.00829703 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-05, avg # of iterations = 4.5 total cpu time spent up to now is 27.9 secs total energy = -638.29347264 Ry Harris-Foulkes estimate = -638.29351964 Ry estimated scf accuracy < 0.00023507 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-07, avg # of iterations = 5.2 total cpu time spent up to now is 32.7 secs total energy = -638.29355879 Ry Harris-Foulkes estimate = -638.29356324 Ry estimated scf accuracy < 0.00001675 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-08, avg # of iterations = 3.8 total cpu time spent up to now is 36.8 secs total energy = -638.29356316 Ry Harris-Foulkes estimate = -638.29356332 Ry estimated scf accuracy < 0.00000090 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-09, avg # of iterations = 3.9 total cpu time spent up to now is 40.9 secs total energy = -638.29356345 Ry Harris-Foulkes estimate = -638.29356346 Ry estimated scf accuracy < 0.00000008 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-10, avg # of iterations = 3.5 total cpu time spent up to now is 44.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7631 PWs) bands (ev): -68.6843 -68.6843 -68.6837 -68.6837 -35.6255 -35.6255 -35.6222 -35.6222 -35.3383 -35.3383 -35.3369 -35.3369 -35.3349 -35.3349 -35.3333 -35.3333 -34.0011 -34.0011 -15.8084 -15.8084 -15.8024 -15.8024 -15.8017 -15.8017 -15.7991 -15.7991 -15.2600 -15.2600 -14.8835 -14.8835 -14.8689 -14.8689 -12.8447 -12.8447 -12.8364 -12.8364 -12.8286 -12.8286 -12.8186 -12.8186 -12.8169 -12.8169 -12.8151 -12.8151 -3.3305 -3.3305 -2.6141 -2.6141 3.2191 3.2191 5.9186 5.9186 6.1162 6.1162 6.9338 6.9338 8.2104 8.2104 8.2778 8.2778 8.2949 8.2949 8.6377 8.6377 9.7951 9.7951 9.9896 9.9896 10.0173 10.0173 10.5333 10.5333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9963 0.9963 0.6532 0.6532 0.3487 0.3487 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 0.2053 ( 7668 PWs) bands (ev): -68.6843 -68.6843 -68.6837 -68.6837 -35.6256 -35.6256 -35.6222 -35.6222 -35.3383 -35.3383 -35.3370 -35.3370 -35.3349 -35.3349 -35.3333 -35.3333 -34.0011 -34.0011 -15.8086 -15.8086 -15.8034 -15.8034 -15.8017 -15.8017 -15.7986 -15.7986 -15.2599 -15.2599 -14.8835 -14.8835 -14.8689 -14.8689 -12.8438 -12.8438 -12.8375 -12.8375 -12.8274 -12.8274 -12.8188 -12.8188 -12.8186 -12.8186 -12.8150 -12.8150 -3.1781 -3.1781 -2.8211 -2.8211 3.8074 3.8074 5.3116 5.3116 6.1751 6.1751 6.8284 6.8284 7.1333 7.1333 7.7967 7.7967 8.7218 8.7218 9.3293 9.3293 9.8888 9.8888 9.9219 9.9219 10.6763 10.6763 11.0482 11.0482 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.0000 ( 7659 PWs) bands (ev): -68.6843 -68.6843 -68.6837 -68.6837 -35.6254 -35.6254 -35.6224 -35.6224 -35.3383 -35.3383 -35.3370 -35.3370 -35.3348 -35.3348 -35.3334 -35.3334 -34.0010 -34.0010 -15.8073 -15.8073 -15.8038 -15.8038 -15.8003 -15.8003 -15.7993 -15.7993 -15.2610 -15.2610 -14.8839 -14.8839 -14.8721 -14.8721 -12.8429 -12.8429 -12.8376 -12.8376 -12.8269 -12.8269 -12.8189 -12.8189 -12.8173 -12.8173 -12.8145 -12.8145 -3.1961 -3.1961 -2.5617 -2.5617 3.4140 3.4140 5.2349 5.2349 5.4783 5.4783 6.4517 6.4517 6.9158 6.9158 7.7955 7.7955 9.2179 9.2179 9.3157 9.3157 10.0588 10.0588 10.3007 10.3007 10.4420 10.4420 10.7050 10.7050 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925 0.2053 ( 7666 PWs) bands (ev): -68.6843 -68.6843 -68.6837 -68.6837 -35.6254 -35.6254 -35.6224 -35.6224 -35.3383 -35.3383 -35.3370 -35.3370 -35.3348 -35.3348 -35.3334 -35.3334 -34.0010 -34.0010 -15.8074 -15.8074 -15.8038 -15.8038 -15.8007 -15.8007 -15.7988 -15.7988 -15.2610 -15.2610 -14.8839 -14.8839 -14.8721 -14.8721 -12.8421 -12.8421 -12.8386 -12.8386 -12.8254 -12.8254 -12.8206 -12.8206 -12.8173 -12.8173 -12.8144 -12.8144 -3.0570 -3.0570 -2.7425 -2.7425 3.8357 3.8357 4.9195 4.9195 5.6137 5.6137 6.3768 6.3768 6.7641 6.7641 7.1967 7.1967 9.1224 9.1224 9.6931 9.6931 10.2905 10.2905 10.4029 10.4029 10.5413 10.5413 10.8511 10.8511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.0000 ( 7707 PWs) bands (ev): -68.6842 -68.6842 -68.6838 -68.6838 -35.6250 -35.6250 -35.6230 -35.6230 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0007 -34.0007 -15.8065 -15.8065 -15.8042 -15.8042 -15.8001 -15.8001 -15.7979 -15.7979 -15.2632 -15.2632 -14.8862 -14.8862 -14.8766 -14.8766 -12.8411 -12.8411 -12.8372 -12.8372 -12.8251 -12.8251 -12.8215 -12.8215 -12.8152 -12.8152 -12.8135 -12.8135 -2.8729 -2.8729 -2.4735 -2.4735 3.7047 3.7047 4.0678 4.0678 4.7727 4.7727 6.0054 6.0054 6.2058 6.2058 7.0249 7.0249 8.6537 8.6537 9.6705 9.6705 10.4345 10.4345 10.6025 10.6025 10.8038 10.8038 11.1400 11.1400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849 0.2053 ( 7691 PWs) bands (ev): -68.6842 -68.6842 -68.6838 -68.6838 -35.6250 -35.6250 -35.6229 -35.6229 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0007 -34.0007 -15.8067 -15.8067 -15.8041 -15.8041 -15.7998 -15.7998 -15.7979 -15.7979 -15.2632 -15.2632 -14.8862 -14.8862 -14.8766 -14.8766 -12.8408 -12.8408 -12.8375 -12.8375 -12.8245 -12.8245 -12.8220 -12.8220 -12.8152 -12.8152 -12.8131 -12.8131 -2.7708 -2.7708 -2.5892 -2.5892 3.5976 3.5976 3.9751 3.9751 5.2727 5.2727 5.8424 5.8424 6.4319 6.4319 6.8486 6.8486 8.6307 8.6307 9.4943 9.4943 10.0413 10.0413 10.7112 10.7112 10.7685 10.7685 11.0602 11.0602 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5774 0.0000 ( 7696 PWs) bands (ev): -68.6841 -68.6841 -68.6839 -68.6839 -35.6246 -35.6246 -35.6234 -35.6234 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0005 -34.0005 -15.8069 -15.8069 -15.8035 -15.8035 -15.7999 -15.7999 -15.7967 -15.7967 -15.2644 -15.2644 -14.8885 -14.8885 -14.8777 -14.8777 -12.8415 -12.8415 -12.8352 -12.8352 -12.8258 -12.8258 -12.8213 -12.8213 -12.8137 -12.8137 -12.8131 -12.8131 -2.6360 -2.6360 -2.4808 -2.4808 3.3676 3.3676 3.8365 3.8365 5.0015 5.0015 5.5655 5.5655 5.9988 5.9988 6.6538 6.6538 8.3871 8.3871 9.8574 9.8574 9.9447 9.9447 10.9843 10.9843 11.0001 11.0001 11.2659 11.2659 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2053 ( 7682 PWs) bands (ev): -68.6841 -68.6841 -68.6839 -68.6839 -35.6246 -35.6246 -35.6234 -35.6234 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0005 -34.0005 -15.8070 -15.8070 -15.8032 -15.8032 -15.8000 -15.8000 -15.7967 -15.7967 -15.2644 -15.2644 -14.8885 -14.8885 -14.8777 -14.8777 -12.8416 -12.8416 -12.8352 -12.8352 -12.8265 -12.8265 -12.8202 -12.8202 -12.8139 -12.8139 -12.8128 -12.8128 -2.6180 -2.6180 -2.4926 -2.4926 3.2655 3.2655 3.5341 3.5341 5.3181 5.3181 5.8732 5.8732 6.1836 6.1836 6.9174 6.9174 8.5791 8.5791 9.0122 9.0122 9.7580 9.7580 10.1669 10.1669 10.7613 10.7613 11.0002 11.0002 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887-0.0000 ( 7689 PWs) bands (ev): -68.6842 -68.6842 -68.6838 -68.6838 -35.6251 -35.6251 -35.6228 -35.6228 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0007 -34.0007 -15.8061 -15.8061 -15.8044 -15.8044 -15.8002 -15.8002 -15.7984 -15.7984 -15.2626 -15.2626 -14.8849 -14.8849 -14.8762 -14.8762 -12.8407 -12.8407 -12.8383 -12.8383 -12.8250 -12.8250 -12.8211 -12.8211 -12.8158 -12.8158 -12.8137 -12.8137 -2.9659 -2.9659 -2.4891 -2.4891 3.6976 3.6976 4.4708 4.4708 4.7900 4.7900 5.8796 5.8796 6.2547 6.2547 7.1620 7.1620 9.4577 9.4577 9.8717 9.8717 10.0322 10.0322 10.5186 10.5186 10.9105 10.9105 11.1518 11.1518 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.2887 0.2053 ( 7686 PWs) bands (ev): -68.6842 -68.6842 -68.6838 -68.6838 -35.6251 -35.6251 -35.6228 -35.6228 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0007 -34.0007 -15.8060 -15.8060 -15.8043 -15.8043 -15.8000 -15.8000 -15.7987 -15.7987 -15.2626 -15.2626 -14.8849 -14.8849 -14.8762 -14.8762 -12.8408 -12.8408 -12.8382 -12.8382 -12.8241 -12.8241 -12.8220 -12.8220 -12.8157 -12.8157 -12.8137 -12.8137 -2.8618 -2.8618 -2.6130 -2.6130 3.7350 3.7350 4.2260 4.2260 5.2763 5.2763 5.9115 5.9115 6.2434 6.2434 6.9450 6.9450 9.3588 9.3588 9.8373 9.8373 10.0458 10.0458 10.3995 10.3995 10.5624 10.5624 11.0467 11.0467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811-0.0000 ( 7690 PWs) bands (ev): -68.6841 -68.6841 -68.6839 -68.6839 -35.6246 -35.6246 -35.6234 -35.6234 -35.3384 -35.3384 -35.3370 -35.3370 -35.3349 -35.3349 -35.3335 -35.3335 -34.0005 -34.0005 -15.8059 -15.8059 -15.8035 -15.8035 -15.8003 -15.8003 -15.7973 -15.7973 -15.2643 -15.2643 -14.8868 -14.8868 -14.8794 -14.8794 -12.8404 -12.8404 -12.8366 -12.8366 -12.8244 -12.8244 -12.8219 -12.8219 -12.8140 -12.8140 -12.8131 -12.8131 -2.6639 -2.6639 -2.4545 -2.4545 3.5976 3.5976 3.8986 3.8986 4.8035 4.8035 5.3875 5.3875 5.7198 5.7198 6.4473 6.4473 9.4274 9.4274 9.8502 9.8502 10.1017 10.1017 10.5818 10.5818 10.9385 10.9385 11.0588 11.0588 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.1667 0.4811 0.2053 ( 7697 PWs) bands (ev): -68.6841 -68.6841 -68.6839 -68.6839 -35.6246 -35.6246 -35.6234 -35.6234 -35.3384 -35.3384 -35.3370 -35.3370 -35.3349 -35.3349 -35.3335 -35.3335 -34.0005 -34.0005 -15.8062 -15.8062 -15.8034 -15.8034 -15.8002 -15.8002 -15.7972 -15.7972 -15.2643 -15.2643 -14.8868 -14.8868 -14.8794 -14.8794 -12.8404 -12.8404 -12.8364 -12.8364 -12.8249 -12.8249 -12.8218 -12.8218 -12.8140 -12.8140 -12.8129 -12.8129 -2.6103 -2.6103 -2.5067 -2.5067 3.4491 3.4491 3.7073 3.7073 4.9788 4.9788 5.6039 5.6039 5.9627 5.9627 6.6016 6.6016 9.1771 9.1771 9.6550 9.6550 10.1237 10.1237 10.5250 10.5250 10.8810 10.8810 11.0361 11.0361 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774-0.0000 ( 7713 PWs) bands (ev): -68.6840 -68.6840 -68.6840 -68.6840 -35.6240 -35.6240 -35.6240 -35.6240 -35.3385 -35.3385 -35.3368 -35.3368 -35.3352 -35.3352 -35.3335 -35.3335 -34.0004 -34.0004 -15.8053 -15.8053 -15.8021 -15.8021 -15.8017 -15.8017 -15.7976 -15.7976 -15.2648 -15.2648 -14.8841 -14.8841 -14.8839 -14.8839 -12.8393 -12.8393 -12.8375 -12.8375 -12.8239 -12.8239 -12.8220 -12.8220 -12.8134 -12.8134 -12.8133 -12.8133 -2.4992 -2.4992 -2.4990 -2.4990 3.6531 3.6531 3.9360 3.9360 4.3817 4.3817 5.3635 5.3635 5.5704 5.5704 5.9840 5.9840 9.2551 9.2551 10.2929 10.2929 10.4483 10.4483 10.6915 10.6915 10.7414 10.7414 10.7987 10.7987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.3333 0.5774 0.2053 ( 7698 PWs) bands (ev): -68.6840 -68.6840 -68.6840 -68.6840 -35.6240 -35.6240 -35.6240 -35.6240 -35.3385 -35.3385 -35.3367 -35.3367 -35.3351 -35.3351 -35.3334 -35.3334 -34.0004 -34.0004 -15.8058 -15.8058 -15.8020 -15.8020 -15.8016 -15.8016 -15.7970 -15.7970 -15.2648 -15.2648 -14.8841 -14.8841 -14.8839 -14.8839 -12.8391 -12.8391 -12.8370 -12.8370 -12.8239 -12.8239 -12.8228 -12.8228 -12.8134 -12.8134 -12.8130 -12.8130 -2.4962 -2.4962 -2.4959 -2.4959 3.4622 3.4622 3.8500 3.8500 4.3430 4.3430 5.2616 5.2616 6.0815 6.0815 6.3633 6.3633 9.5747 9.5747 9.6248 9.6248 10.0478 10.0478 10.7838 10.7838 11.0522 11.0522 11.1540 11.1540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1925-0.2053 ( 7666 PWs) bands (ev): -68.6843 -68.6843 -68.6837 -68.6837 -35.6254 -35.6254 -35.6224 -35.6224 -35.3383 -35.3383 -35.3370 -35.3370 -35.3348 -35.3348 -35.3334 -35.3334 -34.0010 -34.0010 -15.8073 -15.8073 -15.8039 -15.8039 -15.8006 -15.8006 -15.7990 -15.7990 -15.2610 -15.2610 -14.8839 -14.8839 -14.8721 -14.8721 -12.8422 -12.8422 -12.8384 -12.8384 -12.8257 -12.8257 -12.8202 -12.8202 -12.8172 -12.8172 -12.8145 -12.8145 -3.0621 -3.0621 -2.7362 -2.7362 3.8212 3.8212 4.8796 4.8796 5.6230 5.6230 6.4665 6.4665 6.6322 6.6322 7.4222 7.4222 9.4700 9.4700 9.6490 9.6490 9.9925 9.9925 10.2866 10.2866 10.3897 10.3897 10.5618 10.5618 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3849-0.2053 ( 7691 PWs) bands (ev): -68.6842 -68.6842 -68.6838 -68.6838 -35.6250 -35.6250 -35.6229 -35.6229 -35.3383 -35.3383 -35.3371 -35.3371 -35.3348 -35.3348 -35.3335 -35.3335 -34.0007 -34.0007 -15.8064 -15.8064 -15.8036 -15.8036 -15.8001 -15.8001 -15.7983 -15.7983 -15.2632 -15.2632 -14.8862 -14.8862 -14.8766 -14.8766 -12.8416 -12.8416 -12.8370 -12.8370 -12.8255 -12.8255 -12.8206 -12.8206 -12.8152 -12.8152 -12.8135 -12.8135 -2.8012 -2.8012 -2.5536 -2.5536 3.5760 3.5760 3.8758 3.8758 5.2416 5.2416 6.1755 6.1755 6.2134 6.2134 7.2214 7.2214 9.0159 9.0159 9.1256 9.1256 9.4668 9.4668 10.1472 10.1472 10.5568 10.5568 10.9025 10.9025 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.1667 0.4811-0.2053 ( 7697 PWs) bands (ev): -68.6841 -68.6841 -68.6839 -68.6839 -35.6246 -35.6246 -35.6234 -35.6234 -35.3384 -35.3384 -35.3370 -35.3370 -35.3349 -35.3349 -35.3335 -35.3335 -34.0005 -34.0005 -15.8061 -15.8061 -15.8032 -15.8032 -15.8006 -15.8006 -15.7973 -15.7973 -15.2643 -15.2643 -14.8868 -14.8868 -14.8794 -14.8794 -12.8408 -12.8408 -12.8362 -12.8362 -12.8252 -12.8252 -12.8212 -12.8212 -12.8140 -12.8140 -12.8130 -12.8130 -2.6311 -2.6311 -2.4839 -2.4839 3.4403 3.4403 3.6743 3.6743 4.9821 4.9821 5.6701 5.6701 5.9181 5.9181 6.7155 6.7155 9.1142 9.1142 9.6466 9.6466 10.1390 10.1390 10.3075 10.3075 10.8053 10.8053 10.9440 10.9440 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 the Fermi energy is 8.2864 ev ! total energy = -638.29356347 Ry Harris-Foulkes estimate = -638.29356347 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -379.14203392 Ry hartree contribution = 203.29114727 Ry xc contribution = -111.90491792 Ry ewald contribution = -350.53773423 Ry smearing contrib. (-TS) = -0.00002467 Ry convergence has been achieved in 8 iterations Writing output data file CaxMgBix2.save init_run : 1.35s CPU 1.49s WALL ( 1 calls) electrons : 38.72s CPU 40.56s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.87s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 32.82s CPU 33.27s WALL ( 9 calls) sum_band : 4.75s CPU 5.46s WALL ( 9 calls) v_of_rho : 0.08s CPU 0.08s WALL ( 9 calls) v_h : 0.01s CPU 0.01s WALL ( 9 calls) v_xc : 0.07s CPU 0.07s WALL ( 9 calls) newd : 1.10s CPU 1.83s WALL ( 9 calls) mix_rho : 0.05s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 323 calls) cegterg : 31.64s CPU 32.04s WALL ( 153 calls) Called by sum_band: sum_band:bec : 0.54s CPU 0.54s WALL ( 153 calls) addusdens : 0.82s CPU 1.48s WALL ( 9 calls) Called by *egterg: h_psi : 17.03s CPU 17.25s WALL ( 1014 calls) s_psi : 0.93s CPU 0.96s WALL ( 1014 calls) g_psi : 0.07s CPU 0.05s WALL ( 844 calls) cdiaghg : 9.98s CPU 10.18s WALL ( 980 calls) cegterg:over : 1.53s CPU 1.45s WALL ( 844 calls) cegterg:upda : 1.44s CPU 1.42s WALL ( 844 calls) cegterg:last : 0.34s CPU 0.37s WALL ( 153 calls) cdiaghg:chol : 0.57s CPU 0.59s WALL ( 980 calls) cdiaghg:inve : 0.40s CPU 0.41s WALL ( 980 calls) cdiaghg:para : 0.65s CPU 0.70s WALL ( 1960 calls) Called by h_psi: h_psi:vloc : 14.81s CPU 14.97s WALL ( 1014 calls) h_psi:vnl : 2.12s CPU 2.19s WALL ( 1014 calls) add_vuspsi : 1.08s CPU 1.09s WALL ( 1014 calls) General routines calbec : 1.36s CPU 1.44s WALL ( 1167 calls) fft : 0.21s CPU 0.18s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 15.66s CPU 15.98s WALL ( 148824 calls) interpolate : 0.06s CPU 0.06s WALL ( 72 calls) Parallel routines fft_scatter : 5.44s CPU 5.56s WALL ( 149169 calls) PWSCF : 43.72s CPU 47.25s WALL This run was terminated on: 14:23:55 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=