Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:41:53 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 60 36 10 1833 865 136 Max 61 37 11 1836 884 141 Sum 2161 1309 379 66027 31415 4957 bravais-lattice index = 14 lattice parameter (alat) = 9.0049 a.u. unit-cell volume = 516.3247 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 34.00 number of Kohn-Sham states= 42 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 386.0000 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)= 9.004908 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 Sn 14.00 118.71000 Sn( 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 ) ( 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: 66027 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 31415 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 228, 42) NL pseudopotentials 0.11 Mb ( 114, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1835) G-vector shells 0.00 Mb ( 470) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.58 Mb ( 228, 168) Each subspace H/S matrix 0.03 Mb ( 42, 42) Each matrix 0.08 Mb ( 62, 2, 42) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000014 0.000000 Initial potential from superposition of free atoms starting charge 33.99706, renormalised to 34.00000 Starting wfc are 38 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 2.5 secs per-process dynamical memory: 27.3 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.72E-04, avg # of iterations = 2.8 total cpu time spent up to now is 7.9 secs total energy = -416.38277020 Ry Harris-Foulkes estimate = -416.40784183 Ry estimated scf accuracy < 0.06023011 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-04, avg # of iterations = 2.2 total cpu time spent up to now is 10.4 secs total energy = -416.39137246 Ry Harris-Foulkes estimate = -416.39496423 Ry estimated scf accuracy < 0.00629256 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-05, avg # of iterations = 3.5 total cpu time spent up to now is 13.3 secs total energy = -416.39314808 Ry Harris-Foulkes estimate = -416.39350562 Ry estimated scf accuracy < 0.00089075 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 3.0 total cpu time spent up to now is 16.0 secs total energy = -416.39334126 Ry Harris-Foulkes estimate = -416.39334284 Ry estimated scf accuracy < 0.00002753 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-08, avg # of iterations = 3.2 total cpu time spent up to now is 18.8 secs total energy = -416.39334802 Ry Harris-Foulkes estimate = -416.39334784 Ry estimated scf accuracy < 0.00000048 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-09, avg # of iterations = 3.6 total cpu time spent up to now is 21.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3839 PWs) bands (ev): -69.5116 -69.5116 -69.5103 -69.5103 -36.4546 -36.4546 -36.4475 -36.4475 -36.1668 -36.1668 -36.1668 -36.1668 -36.1593 -36.1593 -36.1593 -36.1593 -14.5007 -14.5007 -14.5007 -14.5007 -13.4836 -13.4836 -13.4601 -13.4601 -13.4601 -13.4601 -2.1270 -2.1270 6.6795 6.6795 7.1780 7.1780 7.1780 7.1780 8.5044 8.5044 9.1831 9.1831 9.1831 9.1831 9.1891 9.1892 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 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3918 PWs) bands (ev): -69.5116 -69.5116 -69.5104 -69.5104 -36.4543 -36.4543 -36.4481 -36.4481 -36.1665 -36.1665 -36.1664 -36.1664 -36.1600 -36.1600 -36.1599 -36.1599 -14.5011 -14.5011 -14.5011 -14.5011 -13.4838 -13.4838 -13.4608 -13.4608 -13.4600 -13.4600 -1.9011 -1.9011 5.1425 5.1425 6.5737 6.5737 6.8578 6.8578 8.4267 8.4267 9.6019 9.6019 9.6259 9.6259 10.5079 10.5079 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 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3897 PWs) bands (ev): -69.5113 -69.5113 -69.5107 -69.5107 -36.4530 -36.4530 -36.4494 -36.4494 -36.1651 -36.1651 -36.1650 -36.1650 -36.1614 -36.1614 -36.1613 -36.1613 -14.5006 -14.5006 -14.4997 -14.4997 -13.4824 -13.4824 -13.4608 -13.4608 -13.4581 -13.4581 -1.3024 -1.3024 3.1211 3.1211 6.1842 6.1842 6.4582 6.4582 7.9051 7.9051 9.4812 9.4812 9.4889 9.4889 11.3143 11.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 3906 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4512 -36.4512 -36.4512 -36.4512 -36.1634 -36.1634 -36.1633 -36.1633 -36.1631 -36.1631 -36.1631 -36.1631 -14.5004 -14.5004 -14.4994 -14.4994 -13.4819 -13.4819 -13.4611 -13.4611 -13.4573 -13.4573 -0.8405 -0.8405 2.1632 2.1632 6.0404 6.0404 6.3124 6.3124 7.7272 7.7272 9.2338 9.2338 9.2522 9.2522 11.0009 11.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0680 ( 3918 PWs) bands (ev): -69.5116 -69.5116 -69.5104 -69.5104 -36.4543 -36.4543 -36.4481 -36.4481 -36.1665 -36.1665 -36.1664 -36.1664 -36.1600 -36.1600 -36.1599 -36.1599 -14.5011 -14.5011 -14.5011 -14.5011 -13.4838 -13.4838 -13.4608 -13.4608 -13.4600 -13.4600 -1.9011 -1.9011 5.1425 5.1425 6.5737 6.5737 6.8578 6.8578 8.4267 8.4267 9.6019 9.6019 9.6260 9.6260 10.5079 10.5079 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 0.9555 0.9555 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3927 PWs) bands (ev): -69.5115 -69.5115 -69.5105 -69.5105 -36.4542 -36.4542 -36.4482 -36.4482 -36.1671 -36.1671 -36.1655 -36.1655 -36.1609 -36.1609 -36.1593 -36.1593 -14.5013 -14.5013 -14.5008 -14.5008 -13.4836 -13.4836 -13.4604 -13.4604 -13.4603 -13.4603 -1.8248 -1.8248 5.3557 5.3557 6.0498 6.0498 6.2589 6.2589 8.1998 8.1998 9.4791 9.4791 10.4406 10.4406 10.5628 10.5628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.3402 ( 3955 PWs) bands (ev): -69.5114 -69.5114 -69.5107 -69.5107 -36.4534 -36.4534 -36.4492 -36.4492 -36.1669 -36.1669 -36.1641 -36.1641 -36.1625 -36.1625 -36.1597 -36.1597 -14.5012 -14.5012 -14.5002 -14.5002 -13.4829 -13.4829 -13.4609 -13.4609 -13.4590 -13.4590 -1.3408 -1.3408 3.7660 3.7660 5.4472 5.4472 5.7668 5.7668 8.2055 8.2055 9.4142 9.4142 10.1236 10.1236 10.7849 10.7849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3970 PWs) bands (ev): -69.5111 -69.5111 -69.5109 -69.5109 -36.4520 -36.4520 -36.4507 -36.4507 -36.1656 -36.1656 -36.1643 -36.1643 -36.1623 -36.1623 -36.1610 -36.1610 -14.5009 -14.5009 -14.4998 -14.4998 -13.4822 -13.4822 -13.4612 -13.4612 -13.4581 -13.4581 -0.7524 -0.7524 2.4817 2.4817 4.8472 4.8472 5.7285 5.7285 8.0972 8.0972 9.7378 9.7378 10.2043 10.2043 11.2863 11.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3944 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4502 -36.4502 -36.1658 -36.1658 -36.1636 -36.1636 -36.1630 -36.1630 -36.1607 -36.1607 -14.5007 -14.5007 -14.4998 -14.4998 -13.4822 -13.4822 -13.4610 -13.4610 -13.4581 -13.4581 -0.9207 -0.9207 2.8160 2.8160 4.6382 4.6382 6.1043 6.1043 8.4248 8.4248 9.7072 9.7073 9.9508 9.9508 11.7859 11.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3949 PWs) bands (ev): -69.5114 -69.5114 -69.5106 -69.5106 -36.4537 -36.4537 -36.4489 -36.4489 -36.1666 -36.1666 -36.1649 -36.1649 -36.1616 -36.1616 -36.1600 -36.1600 -14.5011 -14.5011 -14.5006 -14.5006 -13.4833 -13.4833 -13.4610 -13.4610 -13.4592 -13.4592 -1.5446 -1.5446 4.2489 4.2489 5.1478 5.1478 6.6710 6.6710 9.0049 9.0049 9.7446 9.7446 9.8091 9.8092 10.4399 10.4404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3897 PWs) bands (ev): -69.5113 -69.5113 -69.5107 -69.5107 -36.4530 -36.4530 -36.4494 -36.4494 -36.1651 -36.1651 -36.1650 -36.1650 -36.1614 -36.1614 -36.1613 -36.1613 -14.5006 -14.5006 -14.4997 -14.4997 -13.4824 -13.4824 -13.4608 -13.4608 -13.4581 -13.4581 -1.3024 -1.3024 3.1211 3.1211 6.1842 6.1842 6.4582 6.4582 7.9051 7.9051 9.4812 9.4812 9.4889 9.4889 11.3143 11.3144 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 3955 PWs) bands (ev): -69.5114 -69.5114 -69.5107 -69.5107 -36.4534 -36.4534 -36.4492 -36.4492 -36.1669 -36.1669 -36.1641 -36.1641 -36.1625 -36.1625 -36.1597 -36.1597 -14.5012 -14.5012 -14.5002 -14.5002 -13.4829 -13.4829 -13.4609 -13.4609 -13.4590 -13.4590 -1.3408 -1.3408 3.7660 3.7660 5.4472 5.4472 5.7668 5.7668 8.2055 8.2055 9.4142 9.4142 10.1236 10.1236 10.7849 10.7849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3980 PWs) bands (ev): -69.5113 -69.5113 -69.5107 -69.5107 -36.4532 -36.4532 -36.4495 -36.4495 -36.1677 -36.1677 -36.1639 -36.1639 -36.1628 -36.1628 -36.1589 -36.1589 -14.5013 -14.5013 -14.4999 -14.4999 -13.4827 -13.4827 -13.4601 -13.4601 -13.4594 -13.4594 -1.0057 -1.0057 3.4585 3.4585 5.1267 5.1267 5.3195 5.3195 7.2247 7.2247 7.7916 7.7916 12.4514 12.4514 12.6353 12.6353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3961 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4503 -36.4503 -36.1672 -36.1672 -36.1651 -36.1651 -36.1615 -36.1615 -36.1594 -36.1594 -14.5008 -14.5008 -14.4993 -14.4993 -13.4818 -13.4818 -13.4600 -13.4600 -13.4586 -13.4586 -0.5042 -0.5042 2.7672 2.7672 4.1384 4.1384 5.1272 5.1272 7.3171 7.3171 8.5630 8.5630 12.2267 12.2267 12.3480 12.3480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3977 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4514 -36.4514 -36.4513 -36.4513 -36.1659 -36.1659 -36.1658 -36.1658 -36.1609 -36.1609 -36.1608 -36.1608 -14.5006 -14.5006 -14.4998 -14.4998 -13.4818 -13.4818 -13.4604 -13.4604 -13.4586 -13.4586 -0.4574 -0.4574 3.0633 3.0633 3.1913 3.1913 5.4658 5.4658 7.6743 7.6743 10.9116 10.9116 11.6915 11.6916 11.8502 11.8508 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3944 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4502 -36.4502 -36.1658 -36.1658 -36.1636 -36.1636 -36.1630 -36.1630 -36.1607 -36.1607 -14.5007 -14.5007 -14.4998 -14.4998 -13.4822 -13.4822 -13.4610 -13.4610 -13.4581 -13.4581 -0.9207 -0.9207 2.8160 2.8160 4.6382 4.6382 6.1043 6.1043 8.4248 8.4248 9.7073 9.7073 9.9508 9.9508 11.7859 11.7861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 3906 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4512 -36.4512 -36.4512 -36.4512 -36.1634 -36.1634 -36.1633 -36.1633 -36.1631 -36.1631 -36.1631 -36.1631 -14.5004 -14.5004 -14.4994 -14.4994 -13.4819 -13.4819 -13.4611 -13.4611 -13.4573 -13.4573 -0.8405 -0.8405 2.1632 2.1632 6.0404 6.0404 6.3124 6.3124 7.7272 7.7272 9.2338 9.2338 9.2522 9.2522 11.0009 11.0009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.4082 ( 3970 PWs) bands (ev): -69.5111 -69.5111 -69.5109 -69.5109 -36.4520 -36.4520 -36.4507 -36.4507 -36.1656 -36.1656 -36.1643 -36.1643 -36.1623 -36.1623 -36.1610 -36.1610 -14.5009 -14.5009 -14.4998 -14.4998 -13.4822 -13.4822 -13.4612 -13.4612 -13.4581 -13.4581 -0.7524 -0.7524 2.4817 2.4817 4.8472 4.8472 5.7285 5.7285 8.0972 8.0972 9.7378 9.7378 10.2043 10.2043 11.2863 11.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.6124 ( 3961 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4503 -36.4503 -36.1672 -36.1672 -36.1651 -36.1651 -36.1615 -36.1615 -36.1594 -36.1594 -14.5008 -14.5008 -14.4993 -14.4993 -13.4818 -13.4818 -13.4600 -13.4600 -13.4586 -13.4586 -0.5042 -0.5042 2.7672 2.7672 4.1384 4.1384 5.1272 5.1272 7.3171 7.3171 8.5630 8.5630 12.2267 12.2267 12.3480 12.3480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3984 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4526 -36.4526 -36.4502 -36.4502 -36.1679 -36.1679 -36.1654 -36.1654 -36.1612 -36.1612 -36.1588 -36.1588 -14.5012 -14.5012 -14.4991 -14.4991 -13.4819 -13.4819 -13.4597 -13.4597 -13.4589 -13.4589 -0.3202 -0.3202 2.3814 2.3814 4.8007 4.8007 4.9870 4.9870 6.8819 6.8819 7.1708 7.1708 14.1467 14.1467 14.4149 14.4156 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 0.7853 0.7853 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3955 PWs) bands (ev): -69.5114 -69.5114 -69.5107 -69.5107 -36.4534 -36.4534 -36.4492 -36.4492 -36.1669 -36.1669 -36.1641 -36.1641 -36.1625 -36.1625 -36.1597 -36.1597 -14.5012 -14.5012 -14.5002 -14.5002 -13.4829 -13.4829 -13.4609 -13.4609 -13.4590 -13.4590 -1.3408 -1.3408 3.7660 3.7660 5.4472 5.4472 5.7668 5.7668 8.2055 8.2055 9.4142 9.4142 10.1236 10.1236 10.7849 10.7849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3949 PWs) bands (ev): -69.5114 -69.5114 -69.5106 -69.5106 -36.4537 -36.4537 -36.4489 -36.4489 -36.1666 -36.1666 -36.1649 -36.1649 -36.1616 -36.1616 -36.1600 -36.1600 -14.5011 -14.5011 -14.5006 -14.5006 -13.4833 -13.4833 -13.4610 -13.4610 -13.4592 -13.4592 -1.5446 -1.5446 4.2489 4.2489 5.1478 5.1478 6.6710 6.6710 9.0049 9.0049 9.7446 9.7446 9.8091 9.8091 10.4399 10.4399 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3951 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4525 -36.4525 -36.4501 -36.4501 -36.1667 -36.1667 -36.1642 -36.1642 -36.1624 -36.1624 -36.1598 -36.1598 -14.5007 -14.5007 -14.4997 -14.4997 -13.4820 -13.4820 -13.4604 -13.4604 -13.4586 -13.4586 -0.8222 -0.8222 3.2113 3.2113 4.1555 4.1555 5.2865 5.2865 8.9197 8.9197 9.0740 9.0740 9.8187 9.8187 12.3579 12.3579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3962 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4514 -36.4514 -36.4513 -36.4513 -36.1658 -36.1658 -36.1657 -36.1657 -36.1609 -36.1609 -36.1608 -36.1608 -14.5005 -14.5005 -14.4996 -14.4996 -13.4817 -13.4817 -13.4603 -13.4603 -13.4585 -13.4585 -0.4564 -0.4564 2.7749 2.7749 3.7251 3.7251 4.9268 4.9268 9.0382 9.0382 9.2989 9.2989 11.0788 11.0788 11.3482 11.3482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3970 PWs) bands (ev): -69.5111 -69.5111 -69.5109 -69.5109 -36.4520 -36.4520 -36.4507 -36.4507 -36.1656 -36.1656 -36.1643 -36.1643 -36.1623 -36.1623 -36.1610 -36.1610 -14.5009 -14.5009 -14.4998 -14.4998 -13.4822 -13.4822 -13.4612 -13.4612 -13.4581 -13.4581 -0.7524 -0.7524 2.4817 2.4817 4.8472 4.8472 5.7285 5.7285 8.0972 8.0972 9.7378 9.7378 10.2043 10.2043 11.2863 11.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3944 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4502 -36.4502 -36.1658 -36.1658 -36.1636 -36.1636 -36.1630 -36.1630 -36.1607 -36.1607 -14.5007 -14.5007 -14.4998 -14.4998 -13.4822 -13.4822 -13.4610 -13.4610 -13.4581 -13.4581 -0.9207 -0.9207 2.8160 2.8160 4.6382 4.6382 6.1043 6.1043 8.4248 8.4248 9.7072 9.7073 9.9508 9.9508 11.7861 11.7862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3951 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4525 -36.4525 -36.4501 -36.4501 -36.1667 -36.1667 -36.1642 -36.1642 -36.1624 -36.1624 -36.1598 -36.1598 -14.5007 -14.5007 -14.4997 -14.4997 -13.4820 -13.4820 -13.4604 -13.4604 -13.4586 -13.4586 -0.8222 -0.8222 3.2113 3.2113 4.1555 4.1555 5.2865 5.2865 8.9197 8.9197 9.0740 9.0740 9.8187 9.8187 12.3579 12.3579 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3961 PWs) bands (ev): -69.5112 -69.5112 -69.5108 -69.5108 -36.4524 -36.4524 -36.4503 -36.4503 -36.1672 -36.1672 -36.1651 -36.1651 -36.1615 -36.1615 -36.1594 -36.1594 -14.5008 -14.5008 -14.4993 -14.4993 -13.4818 -13.4818 -13.4600 -13.4600 -13.4586 -13.4586 -0.5042 -0.5042 2.7672 2.7672 4.1384 4.1384 5.1272 5.1272 7.3171 7.3171 8.5630 8.5630 12.2267 12.2267 12.3480 12.3480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3944 PWs) bands (ev): -69.5111 -69.5111 -69.5109 -69.5109 -36.4520 -36.4520 -36.4508 -36.4508 -36.1669 -36.1669 -36.1656 -36.1656 -36.1609 -36.1609 -36.1597 -36.1597 -14.5004 -14.5004 -14.4991 -14.4991 -13.4814 -13.4814 -13.4593 -13.4593 -13.4588 -13.4588 -0.2951 -0.2951 2.7474 2.7474 3.8034 3.8034 4.4199 4.4199 8.5837 8.5837 8.6470 8.6470 11.5441 11.5441 11.6278 11.6278 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3962 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4514 -36.4514 -36.4513 -36.4513 -36.1658 -36.1658 -36.1657 -36.1657 -36.1609 -36.1609 -36.1608 -36.1608 -14.5005 -14.5005 -14.4996 -14.4996 -13.4817 -13.4817 -13.4603 -13.4603 -13.4585 -13.4585 -0.4564 -0.4564 2.7749 2.7749 3.7251 3.7251 4.9268 4.9268 9.0382 9.0382 9.2989 9.2989 11.0788 11.0788 11.3483 11.3483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3977 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4514 -36.4514 -36.4513 -36.4513 -36.1659 -36.1659 -36.1658 -36.1658 -36.1609 -36.1609 -36.1608 -36.1608 -14.5006 -14.5006 -14.4998 -14.4998 -13.4818 -13.4818 -13.4604 -13.4604 -13.4586 -13.4586 -0.4574 -0.4574 3.0633 3.0633 3.1913 3.1913 5.4658 5.4658 7.6743 7.6743 10.9116 10.9116 11.6915 11.6915 11.8502 11.8502 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3962 PWs) bands (ev): -69.5110 -69.5110 -69.5110 -69.5110 -36.4514 -36.4514 -36.4513 -36.4513 -36.1658 -36.1658 -36.1657 -36.1657 -36.1609 -36.1609 -36.1608 -36.1608 -14.5005 -14.5005 -14.4996 -14.4996 -13.4817 -13.4817 -13.4603 -13.4603 -13.4585 -13.4585 -0.4564 -0.4564 2.7749 2.7749 3.7251 3.7251 4.9268 4.9268 9.0382 9.0382 9.2989 9.2989 11.0788 11.0788 11.3482 11.3482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8996 ev ! total energy = -416.39334816 Ry Harris-Foulkes estimate = -416.39334816 Ry estimated scf accuracy < 5.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -287.00712145 Ry hartree contribution = 148.82360535 Ry xc contribution = -83.26180856 Ry ewald contribution = -194.94799558 Ry smearing contrib. (-TS) = -0.00002793 Ry convergence has been achieved in 6 iterations Writing output data file Mg2Sn.save init_run : 0.88s CPU 1.05s WALL ( 1 calls) electrons : 18.68s CPU 19.09s WALL ( 1 calls) Called by init_run: wfcinit : 0.70s CPU 0.83s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 15.67s CPU 15.99s WALL ( 7 calls) sum_band : 2.74s CPU 2.79s WALL ( 7 calls) v_of_rho : 0.03s CPU 0.04s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.22s CPU 0.24s WALL ( 7 calls) mix_rho : 0.02s CPU 0.02s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.03s WALL ( 480 calls) cegterg : 15.26s CPU 15.52s WALL ( 224 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.26s WALL ( 224 calls) addusdens : 0.18s CPU 0.19s WALL ( 7 calls) Called by *egterg: h_psi : 10.96s CPU 11.26s WALL ( 990 calls) s_psi : 0.18s CPU 0.21s WALL ( 990 calls) g_psi : 0.01s CPU 0.02s WALL ( 734 calls) cdiaghg : 3.66s CPU 3.60s WALL ( 926 calls) cegterg:over : 0.38s CPU 0.34s WALL ( 734 calls) cegterg:upda : 0.28s CPU 0.28s WALL ( 734 calls) cegterg:last : 0.09s CPU 0.12s WALL ( 224 calls) cdiaghg:chol : 0.17s CPU 0.20s WALL ( 926 calls) cdiaghg:inve : 0.09s CPU 0.10s WALL ( 926 calls) cdiaghg:para : 0.22s CPU 0.21s WALL ( 1852 calls) Called by h_psi: h_psi:vloc : 10.36s CPU 10.65s WALL ( 990 calls) h_psi:vnl : 0.57s CPU 0.59s WALL ( 990 calls) add_vuspsi : 0.25s CPU 0.27s WALL ( 990 calls) General routines calbec : 0.42s CPU 0.41s WALL ( 1214 calls) fft : 0.08s CPU 0.07s WALL ( 211 calls) ffts : 0.03s CPU 0.01s WALL ( 56 calls) fftw : 11.56s CPU 11.92s WALL ( 116532 calls) interpolate : 0.06s CPU 0.03s WALL ( 56 calls) Parallel routines fft_scatter : 3.75s CPU 3.85s WALL ( 116799 calls) PWSCF : 21.94s CPU 24.49s WALL This run was terminated on: 20:42:17 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=