Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 19:34:53 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 49 30 8 2791 1322 202 Max 50 31 9 2800 1343 211 Sum 1789 1099 313 100657 48071 7415 bravais-lattice index = 14 lattice parameter (alat) = 8.2014 a.u. unit-cell volume = 784.8671 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 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)= 8.201411 celldm(2)= 1.000000 celldm(3)= 1.642857 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 1.642857 ) 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 0.608696 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 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. # 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 As 5.00 74.92160 As( 1.00) Ca 10.00 40.07800 Ca( 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= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1521739), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3043478), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1521739), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3043478), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1521739), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3043478), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1521739), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3043478), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1521739), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3043478), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1521739), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3043478), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1521739), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3043478), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1521739), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3043478), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1521739), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3043478), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1521739), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3043478), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1521739), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1521739), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1521739), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1521739), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1521739), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 100657 G-vectors FFT dimensions: ( 54, 54, 90) Smooth grid: 48071 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.25 Mb ( 348, 48) NL pseudopotentials 0.24 Mb ( 174, 90) Each V/rho on FFT grid 0.13 Mb ( 8748) Each G-vector array 0.02 Mb ( 2798) G-vector shells 0.01 Mb ( 1323) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.02 Mb ( 348, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.13 Mb ( 90, 2, 48) Arrays for rho mixing 1.07 Mb ( 8748, 8) Check: negative/imaginary core charge= -0.000008 0.000000 Initial potential from superposition of free atoms starting charge 39.99284, renormalised to 40.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 39.1 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.14E-04, avg # of iterations = 4.3 total cpu time spent up to now is 12.4 secs total energy = -369.69795000 Ry Harris-Foulkes estimate = -369.82070450 Ry estimated scf accuracy < 0.21053000 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.26E-04, avg # of iterations = 4.3 total cpu time spent up to now is 16.9 secs total energy = -369.72487060 Ry Harris-Foulkes estimate = -369.80618175 Ry estimated scf accuracy < 0.15452214 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 4.0 total cpu time spent up to now is 21.0 secs total energy = -369.76033091 Ry Harris-Foulkes estimate = -369.77953346 Ry estimated scf accuracy < 0.04694397 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-04, avg # of iterations = 3.7 total cpu time spent up to now is 24.8 secs total energy = -369.76999450 Ry Harris-Foulkes estimate = -369.77000005 Ry estimated scf accuracy < 0.00081611 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 2.04E-06, avg # of iterations = 9.7 total cpu time spent up to now is 32.1 secs total energy = -369.77020512 Ry Harris-Foulkes estimate = -369.77025013 Ry estimated scf accuracy < 0.00009136 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-07, avg # of iterations = 4.5 total cpu time spent up to now is 36.5 secs total energy = -369.77022912 Ry Harris-Foulkes estimate = -369.77023183 Ry estimated scf accuracy < 0.00000601 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-08, avg # of iterations = 4.0 total cpu time spent up to now is 40.6 secs total energy = -369.77023058 Ry Harris-Foulkes estimate = -369.77023055 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.92E-11, avg # of iterations = 5.3 total cpu time spent up to now is 46.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5967 PWs) bands (ev): -69.3827 -69.3827 -69.3809 -69.3809 -36.3274 -36.3274 -36.3197 -36.3197 -36.0415 -36.0415 -36.0380 -36.0380 -36.0332 -36.0332 -36.0305 -36.0305 -34.6637 -34.6637 -15.9272 -15.9272 -15.5620 -15.5620 -15.5344 -15.5344 -4.6578 -4.6578 -3.7412 -3.7412 1.9242 1.9242 4.8901 4.8901 5.0388 5.0388 5.7503 5.7503 6.0060 6.0060 6.0950 6.0950 7.7049 7.7049 8.2296 8.2296 8.8886 8.8886 9.1707 9.1707 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1522 ( 5949 PWs) bands (ev): -69.3827 -69.3827 -69.3809 -69.3809 -36.3274 -36.3274 -36.3197 -36.3197 -36.0414 -36.0414 -36.0380 -36.0380 -36.0331 -36.0331 -36.0305 -36.0305 -34.6637 -34.6637 -15.9273 -15.9273 -15.5621 -15.5621 -15.5343 -15.5343 -4.5535 -4.5535 -3.8974 -3.8974 2.3220 2.3220 4.9158 4.9158 4.9962 4.9962 5.1377 5.1377 5.6626 5.6626 5.8309 5.8309 8.2332 8.2332 8.4529 8.4529 9.0813 9.0815 9.0856 9.0857 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3043 ( 5960 PWs) bands (ev): -69.3827 -69.3827 -69.3809 -69.3809 -36.3274 -36.3274 -36.3197 -36.3197 -36.0415 -36.0415 -36.0380 -36.0380 -36.0331 -36.0331 -36.0305 -36.0305 -34.6637 -34.6637 -15.9273 -15.9273 -15.5621 -15.5621 -15.5343 -15.5343 -4.3486 -4.3486 -4.1519 -4.1519 3.1133 3.1133 3.7692 3.7692 5.1741 5.1741 5.3244 5.3244 5.4042 5.4042 5.5747 5.5747 8.2416 8.2417 8.6977 8.6977 8.9890 8.9890 8.9920 8.9920 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 6001 PWs) bands (ev): -69.3826 -69.3826 -69.3810 -69.3810 -36.3272 -36.3272 -36.3200 -36.3200 -36.0414 -36.0414 -36.0382 -36.0382 -36.0331 -36.0331 -36.0306 -36.0306 -34.6633 -34.6633 -15.9292 -15.9292 -15.5628 -15.5628 -15.5387 -15.5387 -4.5601 -4.5601 -3.7030 -3.7030 2.0661 2.0661 4.3768 4.3768 4.8778 4.8778 4.9870 4.9870 5.6877 5.6877 5.8990 5.8990 8.3104 8.3104 8.5091 8.5091 9.1303 9.1303 9.4331 9.4331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1522 ( 5983 PWs) bands (ev): -69.3826 -69.3826 -69.3810 -69.3810 -36.3272 -36.3272 -36.3200 -36.3200 -36.0414 -36.0414 -36.0382 -36.0382 -36.0330 -36.0330 -36.0306 -36.0306 -34.6633 -34.6633 -15.9292 -15.9292 -15.5628 -15.5628 -15.5387 -15.5387 -4.4612 -4.4612 -3.8466 -3.8466 2.4135 2.4135 4.4613 4.4613 4.5398 4.5398 5.0710 5.0710 5.3844 5.3844 5.5455 5.5455 8.3570 8.3570 8.7861 8.7861 9.3231 9.3231 9.4423 9.4423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3043 ( 6002 PWs) bands (ev): -69.3826 -69.3826 -69.3810 -69.3810 -36.3272 -36.3272 -36.3200 -36.3200 -36.0414 -36.0414 -36.0382 -36.0382 -36.0330 -36.0330 -36.0306 -36.0306 -34.6633 -34.6633 -15.9293 -15.9293 -15.5629 -15.5629 -15.5387 -15.5387 -4.2774 -4.2774 -4.0724 -4.0724 3.0411 3.0411 3.6931 3.6931 4.8457 4.8457 4.9802 4.9802 5.1354 5.1354 5.4093 5.4093 8.4986 8.4987 9.0998 9.0998 9.2037 9.2037 9.3121 9.3121 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 5997 PWs) bands (ev): -69.3825 -69.3825 -69.3812 -69.3812 -36.3266 -36.3266 -36.3209 -36.3209 -36.0413 -36.0413 -36.0386 -36.0386 -36.0330 -36.0330 -36.0308 -36.0308 -34.6625 -34.6625 -15.9342 -15.9342 -15.5660 -15.5660 -15.5474 -15.5474 -4.2962 -4.2962 -3.6146 -3.6146 2.4536 2.4536 3.2992 3.2992 3.8807 3.8807 4.6834 4.6834 5.3009 5.3009 5.4605 5.4605 7.9655 7.9655 8.7603 8.7603 9.7466 9.7466 9.9752 9.9752 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1522 ( 5998 PWs) bands (ev): -69.3825 -69.3825 -69.3812 -69.3812 -36.3266 -36.3266 -36.3209 -36.3209 -36.0413 -36.0413 -36.0386 -36.0386 -36.0330 -36.0330 -36.0308 -36.0308 -34.6625 -34.6625 -15.9342 -15.9342 -15.5660 -15.5660 -15.5474 -15.5474 -4.2096 -4.2096 -3.7293 -3.7293 2.5616 2.5616 3.5587 3.5587 3.7214 3.7214 4.8296 4.8296 5.0841 5.0841 5.1964 5.1964 7.8182 7.8182 8.7878 8.7878 9.8989 9.8989 9.9098 9.9098 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3043 ( 5962 PWs) bands (ev): -69.3825 -69.3825 -69.3812 -69.3812 -36.3266 -36.3266 -36.3208 -36.3208 -36.0412 -36.0412 -36.0385 -36.0385 -36.0330 -36.0330 -36.0308 -36.0308 -34.6625 -34.6625 -15.9342 -15.9342 -15.5660 -15.5660 -15.5474 -15.5474 -4.0888 -4.0888 -3.8702 -3.8702 2.7402 2.7402 3.0781 3.0781 4.4993 4.4993 4.6759 4.6759 4.7736 4.7736 5.2536 5.2536 8.0615 8.0615 9.0702 9.0702 9.4286 9.4286 9.7350 9.7351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 6008 PWs) bands (ev): -69.3822 -69.3822 -69.3814 -69.3814 -36.3258 -36.3258 -36.3220 -36.3220 -36.0412 -36.0412 -36.0387 -36.0387 -36.0333 -36.0333 -36.0308 -36.0308 -34.6616 -34.6616 -15.9395 -15.9395 -15.5723 -15.5723 -15.5524 -15.5524 -3.9614 -3.9614 -3.5543 -3.5543 2.3559 2.3559 2.8522 2.8522 3.3851 3.3851 4.5041 4.5041 4.8005 4.8005 5.0795 5.0795 7.4685 7.4685 9.0537 9.0537 9.6926 9.6926 10.1625 10.1625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1522 ( 6004 PWs) bands (ev): -69.3822 -69.3822 -69.3814 -69.3814 -36.3258 -36.3258 -36.3220 -36.3220 -36.0412 -36.0412 -36.0386 -36.0386 -36.0333 -36.0333 -36.0308 -36.0308 -34.6616 -34.6616 -15.9396 -15.9396 -15.5723 -15.5723 -15.5524 -15.5524 -3.8957 -3.8957 -3.6286 -3.6286 2.2545 2.2545 2.7584 2.7584 3.7296 3.7296 4.5319 4.5319 4.8205 4.8205 5.0280 5.0280 7.4250 7.4250 8.6356 8.6356 9.9587 9.9587 10.2744 10.4224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3043 ( 6006 PWs) bands (ev): -69.3822 -69.3822 -69.3814 -69.3814 -36.3257 -36.3257 -36.3220 -36.3220 -36.0412 -36.0412 -36.0386 -36.0386 -36.0333 -36.0333 -36.0308 -36.0308 -34.6616 -34.6616 -15.9396 -15.9396 -15.5723 -15.5723 -15.5524 -15.5524 -3.8696 -3.8696 -3.6515 -3.6515 2.2843 2.2843 2.3387 2.3387 4.3326 4.3326 4.4908 4.4908 4.9074 4.9074 5.1412 5.1412 7.7148 7.7148 8.4155 8.4155 9.0486 9.0486 9.4473 9.4474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6036 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3227 -36.3227 -36.0412 -36.0412 -36.0386 -36.0386 -36.0335 -36.0335 -36.0309 -36.0309 -34.6612 -34.6612 -15.9419 -15.9419 -15.5758 -15.5758 -15.5534 -15.5534 -3.7556 -3.7556 -3.5803 -3.5803 2.0085 2.0085 2.7496 2.7496 3.6957 3.6957 4.3530 4.3530 4.4387 4.4387 4.9647 4.9647 7.2940 7.2940 9.2282 9.2282 9.2561 9.2561 10.6079 10.6081 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1522 ( 6000 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0412 -36.0412 -36.0386 -36.0386 -36.0335 -36.0335 -36.0308 -36.0308 -34.6612 -34.6612 -15.9419 -15.9419 -15.5758 -15.5758 -15.5534 -15.5534 -3.7613 -3.7613 -3.5677 -3.5677 1.9640 1.9640 2.4297 2.4297 3.9759 3.9759 4.4011 4.4011 4.7750 4.7750 5.0331 5.0331 7.3734 7.3734 8.4238 8.4238 9.6076 9.6076 9.8642 9.8642 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3043 ( 6012 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0412 -36.0412 -36.0386 -36.0386 -36.0335 -36.0335 -36.0308 -36.0308 -34.6612 -34.6612 -15.9419 -15.9419 -15.5758 -15.5758 -15.5535 -15.5535 -3.7662 -3.7662 -3.5558 -3.5558 2.0268 2.0268 2.0872 2.0872 4.2891 4.2891 4.4107 4.4107 4.9907 4.9907 5.1520 5.1520 7.7164 7.7164 7.9504 7.9504 8.9079 8.9079 9.5206 9.5206 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 6012 PWs) bands (ev): -69.3825 -69.3825 -69.3811 -69.3811 -36.3268 -36.3268 -36.3206 -36.3206 -36.0413 -36.0413 -36.0385 -36.0385 -36.0330 -36.0330 -36.0308 -36.0308 -34.6627 -34.6627 -15.9327 -15.9327 -15.5645 -15.5645 -15.5454 -15.5454 -4.3790 -4.3790 -3.6390 -3.6390 2.3323 2.3323 3.7327 3.7327 4.0314 4.0314 4.6781 4.6781 5.2609 5.2609 5.6711 5.6711 8.5702 8.5702 8.7784 8.7784 8.9998 8.9998 9.7731 9.7731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1522 ( 5985 PWs) bands (ev): -69.3825 -69.3825 -69.3811 -69.3811 -36.3268 -36.3268 -36.3206 -36.3206 -36.0413 -36.0413 -36.0385 -36.0385 -36.0330 -36.0330 -36.0307 -36.0307 -34.6627 -34.6627 -15.9327 -15.9327 -15.5646 -15.5646 -15.5454 -15.5454 -4.2952 -4.2952 -3.7533 -3.7533 2.5329 2.5329 3.6964 3.6964 4.0324 4.0324 4.7144 4.7144 5.2014 5.2014 5.4074 5.4074 8.5664 8.5664 8.8591 8.8591 9.2183 9.2183 9.6164 9.6164 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3043 ( 5990 PWs) bands (ev): -69.3825 -69.3825 -69.3811 -69.3811 -36.3268 -36.3268 -36.3206 -36.3206 -36.0413 -36.0413 -36.0385 -36.0385 -36.0330 -36.0330 -36.0308 -36.0308 -34.6627 -34.6627 -15.9327 -15.9327 -15.5646 -15.5646 -15.5454 -15.5454 -4.1463 -4.1463 -3.9319 -3.9319 2.8613 2.8613 3.3247 3.3247 4.5797 4.5797 4.6890 4.6890 4.9428 4.9428 5.0344 5.0344 8.6492 8.6492 8.9708 8.9708 9.4078 9.4078 9.5563 9.5563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 6023 PWs) bands (ev): -69.3823 -69.3823 -69.3813 -69.3813 -36.3261 -36.3261 -36.3216 -36.3216 -36.0413 -36.0413 -36.0385 -36.0385 -36.0333 -36.0333 -36.0308 -36.0308 -34.6619 -34.6619 -15.9378 -15.9378 -15.5688 -15.5688 -15.5528 -15.5528 -4.0771 -4.0771 -3.5602 -3.5602 2.6897 2.6897 2.9155 2.9155 3.3736 3.3736 4.2612 4.2612 4.8315 4.8315 5.2018 5.2018 8.2529 8.2529 9.0052 9.0052 9.6417 9.6417 9.8996 9.8996 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1522 ( 6018 PWs) bands (ev): -69.3823 -69.3823 -69.3813 -69.3813 -36.3261 -36.3261 -36.3216 -36.3216 -36.0413 -36.0413 -36.0385 -36.0385 -36.0333 -36.0333 -36.0308 -36.0308 -34.6619 -34.6619 -15.9378 -15.9378 -15.5688 -15.5688 -15.5528 -15.5528 -4.0099 -4.0099 -3.6410 -3.6410 2.5020 2.5020 2.9865 2.9865 3.6764 3.6764 4.3421 4.3421 4.7191 4.7191 5.1261 5.1261 8.1376 8.1376 8.8239 8.8239 9.7178 9.7178 9.9600 9.9600 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3043 ( 6002 PWs) bands (ev): -69.3823 -69.3823 -69.3813 -69.3813 -36.3260 -36.3260 -36.3216 -36.3216 -36.0413 -36.0413 -36.0385 -36.0385 -36.0333 -36.0333 -36.0308 -36.0308 -34.6619 -34.6619 -15.9378 -15.9378 -15.5688 -15.5688 -15.5528 -15.5528 -3.9342 -3.9342 -3.7239 -3.7239 2.5081 2.5081 2.6527 2.6527 4.2731 4.2731 4.4550 4.4550 4.7671 4.7671 4.8950 4.8950 8.2214 8.2214 8.8347 8.8347 9.3269 9.3269 9.7109 9.7109 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 6000 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0414 -36.0414 -36.0383 -36.0383 -36.0337 -36.0337 -36.0307 -36.0307 -34.6612 -34.6612 -15.9417 -15.9417 -15.5736 -15.5736 -15.5559 -15.5559 -3.7862 -3.7862 -3.5510 -3.5510 2.1981 2.1981 2.7907 2.7907 3.6058 3.6058 3.9695 3.9695 4.4860 4.4860 4.7709 4.7709 7.9797 7.9797 9.2743 9.2743 9.4129 9.4129 10.1386 10.1386 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1522 ( 6017 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0414 -36.0414 -36.0383 -36.0383 -36.0338 -36.0338 -36.0307 -36.0307 -34.6612 -34.6612 -15.9417 -15.9417 -15.5736 -15.5736 -15.5559 -15.5559 -3.7521 -3.7521 -3.5838 -3.5838 2.1447 2.1447 2.5541 2.5541 3.7985 3.7985 4.1471 4.1471 4.5965 4.5965 4.8259 4.8259 7.8994 7.8994 8.8484 8.8484 9.6865 9.6865 10.0608 10.0608 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3043 ( 6010 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0414 -36.0414 -36.0383 -36.0383 -36.0338 -36.0338 -36.0307 -36.0307 -34.6612 -34.6612 -15.9417 -15.9417 -15.5736 -15.5736 -15.5559 -15.5559 -3.7564 -3.7564 -3.5728 -3.5728 2.1773 2.1773 2.2128 2.2128 3.9897 3.9897 4.2508 4.2508 4.7551 4.7551 5.0589 5.0589 8.0237 8.0237 8.4029 8.4029 9.3259 9.3259 9.5458 9.5458 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 6008 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0415 -36.0415 -36.0380 -36.0380 -36.0340 -36.0340 -36.0306 -36.0306 -34.6612 -34.6612 -15.9414 -15.9414 -15.5705 -15.5705 -15.5593 -15.5593 -3.8104 -3.8104 -3.5279 -3.5279 2.5673 2.5673 2.7423 2.7423 3.3210 3.3210 3.7578 3.7578 4.3877 4.3877 4.7562 4.7562 8.7830 8.7830 9.2684 9.2684 9.4006 9.4006 9.8455 9.8455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1522 ( 6037 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3227 -36.3227 -36.0416 -36.0416 -36.0380 -36.0380 -36.0340 -36.0340 -36.0307 -36.0307 -34.6612 -34.6612 -15.9414 -15.9414 -15.5705 -15.5705 -15.5593 -15.5593 -3.7822 -3.7822 -3.5551 -3.5551 2.4592 2.4592 2.5218 2.5218 3.4881 3.4881 4.1069 4.1069 4.2460 4.2460 4.9390 4.9390 8.6518 8.6518 8.8555 8.8555 9.7707 9.7707 9.8108 9.8108 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3043 ( 6012 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0415 -36.0415 -36.0380 -36.0380 -36.0340 -36.0340 -36.0307 -36.0307 -34.6612 -34.6612 -15.9414 -15.9414 -15.5705 -15.5705 -15.5593 -15.5593 -3.7444 -3.7444 -3.5919 -3.5919 2.3564 2.3564 2.3967 2.3967 3.6425 3.6425 3.9800 3.9800 4.6645 4.6645 4.9847 4.9847 8.3959 8.3959 8.5979 8.5979 9.8206 9.8206 9.8630 9.8630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 6026 PWs) bands (ev): -69.3819 -69.3819 -69.3817 -69.3817 -36.3245 -36.3245 -36.3234 -36.3234 -36.0417 -36.0417 -36.0376 -36.0376 -36.0345 -36.0345 -36.0306 -36.0306 -34.6610 -34.6610 -15.9429 -15.9429 -15.5707 -15.5707 -15.5625 -15.5625 -3.6464 -3.6464 -3.5588 -3.5588 2.4176 2.4176 2.7464 2.7464 3.1021 3.1021 3.9734 3.9734 4.2726 4.2726 4.3666 4.3666 8.5837 8.5837 9.3718 9.3719 9.7391 9.7391 9.8914 9.8914 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1522 ( 6020 PWs) bands (ev): -69.3819 -69.3819 -69.3817 -69.3817 -36.3245 -36.3245 -36.3234 -36.3234 -36.0417 -36.0417 -36.0376 -36.0376 -36.0345 -36.0345 -36.0306 -36.0306 -34.6610 -34.6610 -15.9429 -15.9429 -15.5707 -15.5707 -15.5625 -15.5625 -3.6431 -3.6431 -3.5576 -3.5576 2.3505 2.3505 2.5478 2.5478 3.1382 3.1382 4.0006 4.0006 4.3966 4.3966 4.6789 4.6789 8.6041 8.6041 9.1740 9.1740 9.3560 9.3560 9.9838 9.9838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3043 ( 6036 PWs) bands (ev): -69.3819 -69.3819 -69.3817 -69.3817 -36.3245 -36.3245 -36.3235 -36.3235 -36.0417 -36.0417 -36.0376 -36.0376 -36.0345 -36.0345 -36.0306 -36.0306 -34.6610 -34.6610 -15.9429 -15.9429 -15.5707 -15.5707 -15.5625 -15.5625 -3.6397 -3.6397 -3.5565 -3.5565 2.3133 2.3133 2.3563 2.3563 3.3450 3.3450 3.6605 3.6605 4.7641 4.7641 4.9812 4.9812 8.4198 8.4198 8.6227 8.6227 9.7245 9.7245 9.9992 9.9992 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1522 ( 5983 PWs) bands (ev): -69.3826 -69.3826 -69.3810 -69.3810 -36.3272 -36.3272 -36.3200 -36.3200 -36.0414 -36.0414 -36.0382 -36.0382 -36.0330 -36.0330 -36.0306 -36.0306 -34.6633 -34.6633 -15.9292 -15.9292 -15.5628 -15.5628 -15.5387 -15.5387 -4.4639 -4.4639 -3.8427 -3.8427 2.4050 2.4050 4.3835 4.3835 4.6023 4.6023 4.9033 4.9033 5.4758 5.4758 5.7352 5.7352 8.6158 8.6158 8.8742 8.8742 9.0159 9.0159 9.3060 9.3060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1522 ( 5998 PWs) bands (ev): -69.3825 -69.3825 -69.3812 -69.3812 -36.3266 -36.3266 -36.3209 -36.3209 -36.0412 -36.0412 -36.0386 -36.0386 -36.0330 -36.0330 -36.0308 -36.0308 -34.6625 -34.6625 -15.9342 -15.9342 -15.5660 -15.5660 -15.5474 -15.5474 -4.2292 -4.2292 -3.7022 -3.7022 2.5319 2.5319 3.2186 3.2186 3.9753 3.9753 4.6424 4.6424 5.3466 5.3466 5.5076 5.5076 8.2574 8.2574 8.7970 8.7970 9.1876 9.1876 9.7173 9.9204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1522 ( 6004 PWs) bands (ev): -69.3822 -69.3822 -69.3814 -69.3814 -36.3257 -36.3257 -36.3220 -36.3220 -36.0412 -36.0412 -36.0387 -36.0387 -36.0333 -36.0333 -36.0308 -36.0308 -34.6616 -34.6616 -15.9396 -15.9396 -15.5723 -15.5723 -15.5524 -15.5524 -3.9448 -3.9448 -3.5676 -3.5676 2.2432 2.2432 2.5301 2.5301 3.8372 3.8372 4.4465 4.4465 5.0928 5.0928 5.2523 5.2523 7.6715 7.6715 8.5635 8.5635 9.1511 9.1511 9.5693 9.5693 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1522 ( 6018 PWs) bands (ev): -69.3823 -69.3823 -69.3813 -69.3813 -36.3261 -36.3261 -36.3216 -36.3216 -36.0413 -36.0413 -36.0385 -36.0385 -36.0333 -36.0333 -36.0308 -36.0308 -34.6619 -34.6619 -15.9378 -15.9378 -15.5688 -15.5688 -15.5528 -15.5528 -4.0313 -4.0313 -3.6133 -3.6133 2.5267 2.5267 2.7546 2.7546 3.8574 3.8574 4.2210 4.2210 4.8777 4.8777 5.2816 5.2816 8.2576 8.2576 9.1588 9.1588 9.3272 9.3272 9.5847 9.5847 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1522 ( 6017 PWs) bands (ev): -69.3821 -69.3821 -69.3815 -69.3815 -36.3252 -36.3252 -36.3226 -36.3226 -36.0414 -36.0414 -36.0383 -36.0383 -36.0338 -36.0338 -36.0307 -36.0307 -34.6612 -34.6612 -15.9417 -15.9417 -15.5736 -15.5736 -15.5559 -15.5559 -3.7885 -3.7885 -3.5418 -3.5418 2.1283 2.1283 2.4745 2.4745 3.8685 3.8685 4.0842 4.0842 4.6556 4.6556 4.9677 4.9677 7.9327 7.9327 8.8281 8.8281 9.6176 9.6176 9.6925 9.6926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.8832 ev ! total energy = -369.77023066 Ry Harris-Foulkes estimate = -369.77023066 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -253.88421401 Ry hartree contribution = 129.99984200 Ry xc contribution = -70.50930571 Ry ewald contribution = -175.37655295 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file CaxMgAsx2.save init_run : 1.36s CPU 1.46s WALL ( 1 calls) electrons : 42.65s CPU 43.46s WALL ( 1 calls) Called by init_run: wfcinit : 1.05s CPU 1.09s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 37.31s CPU 37.98s WALL ( 9 calls) sum_band : 4.81s CPU 4.88s WALL ( 9 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.05s WALL ( 9 calls) newd : 0.45s CPU 0.48s WALL ( 9 calls) mix_rho : 0.04s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 665 calls) cegterg : 36.32s CPU 36.87s WALL ( 315 calls) Called by sum_band: sum_band:bec : 0.42s CPU 0.43s WALL ( 315 calls) addusdens : 0.44s CPU 0.46s WALL ( 9 calls) Called by *egterg: h_psi : 21.42s CPU 21.70s WALL ( 1999 calls) s_psi : 0.79s CPU 0.69s WALL ( 1999 calls) g_psi : 0.05s CPU 0.06s WALL ( 1649 calls) cdiaghg : 11.01s CPU 11.22s WALL ( 1929 calls) cegterg:over : 1.14s CPU 1.24s WALL ( 1649 calls) cegterg:upda : 1.52s CPU 1.42s WALL ( 1649 calls) cegterg:last : 0.30s CPU 0.36s WALL ( 330 calls) cdiaghg:chol : 0.61s CPU 0.65s WALL ( 1929 calls) cdiaghg:inve : 0.38s CPU 0.41s WALL ( 1929 calls) cdiaghg:para : 0.65s CPU 0.63s WALL ( 3858 calls) Called by h_psi: h_psi:vloc : 19.45s CPU 19.74s WALL ( 1999 calls) h_psi:vnl : 1.86s CPU 1.87s WALL ( 1999 calls) add_vuspsi : 0.80s CPU 0.83s WALL ( 1999 calls) General routines calbec : 1.32s CPU 1.30s WALL ( 2314 calls) fft : 0.11s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 21.11s CPU 21.43s WALL ( 210132 calls) interpolate : 0.04s CPU 0.05s WALL ( 72 calls) Parallel routines fft_scatter : 7.01s CPU 7.15s WALL ( 210477 calls) PWSCF : 47.24s CPU 49.45s WALL This run was terminated on: 19:35:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=