Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:27:35 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 59 16 3417 2574 367 Max 73 60 17 3422 2597 372 Sum 5185 4303 1159 246185 186029 26469 bravais-lattice index = 14 lattice parameter (alat) = 13.9583 a.u. unit-cell volume = 1923.0323 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 5 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 80.0000 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)= 13.958343 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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. # 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 PseudoPot. # 4 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 5 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) N 5.00 14.00670 N( 1.00) Mg 10.00 24.30500 Mg( 1.00) C 4.00 12.01070 C( 1.00) Cs 9.00 132.90550 Cs( 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= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 246185 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 186029 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 646, 108) NL pseudopotentials 1.68 Mb ( 323, 340) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3420) G-vector shells 0.01 Mb ( 1086) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.26 Mb ( 646, 432) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 1.12 Mb ( 340, 2, 108) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 89.92187, renormalised to 90.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 14.4 secs per-process dynamical memory: 178.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 27.2 secs total energy = -462.95247986 Ry Harris-Foulkes estimate = -465.63666328 Ry estimated scf accuracy < 3.61628660 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 41.4 secs total energy = -460.69104286 Ry Harris-Foulkes estimate = -467.66307764 Ry estimated scf accuracy < 23.15626036 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 4.7 total cpu time spent up to now is 56.0 secs total energy = -463.62218178 Ry Harris-Foulkes estimate = -465.07396673 Ry estimated scf accuracy < 6.92978193 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-03, avg # of iterations = 3.0 total cpu time spent up to now is 68.5 secs total energy = -464.47432966 Ry Harris-Foulkes estimate = -464.66516789 Ry estimated scf accuracy < 1.21674628 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-03, avg # of iterations = 1.0 total cpu time spent up to now is 78.2 secs total energy = -464.49547286 Ry Harris-Foulkes estimate = -464.53562945 Ry estimated scf accuracy < 0.27720224 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-04, avg # of iterations = 1.2 total cpu time spent up to now is 87.8 secs total energy = -464.50206155 Ry Harris-Foulkes estimate = -464.50940083 Ry estimated scf accuracy < 0.03323628 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.69E-05, avg # of iterations = 5.7 total cpu time spent up to now is 101.1 secs total energy = -464.50735315 Ry Harris-Foulkes estimate = -464.50796033 Ry estimated scf accuracy < 0.00251723 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.80E-06, avg # of iterations = 12.3 total cpu time spent up to now is 118.7 secs total energy = -464.50777893 Ry Harris-Foulkes estimate = -464.50785654 Ry estimated scf accuracy < 0.00036972 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.11E-07, avg # of iterations = 3.8 total cpu time spent up to now is 129.7 secs total energy = -464.50782694 Ry Harris-Foulkes estimate = -464.50782772 Ry estimated scf accuracy < 0.00000217 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-09, avg # of iterations = 4.4 total cpu time spent up to now is 147.5 secs total energy = -464.50783017 Ry Harris-Foulkes estimate = -464.50783052 Ry estimated scf accuracy < 0.00000113 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 2.0 total cpu time spent up to now is 157.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23289 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0753 -16.0753 -16.0424 -16.0424 -14.0977 -14.0977 -13.9303 -13.9303 -13.9298 -13.9298 -13.9298 -13.9298 -13.8540 -13.8540 -13.8540 -13.8540 -4.9231 -4.9231 -4.8317 -4.8317 -4.8035 -4.8035 -3.5904 -3.5904 -3.5904 -3.5904 -3.5012 -3.5012 -3.5012 -3.5012 -2.5558 -2.5558 -2.4130 -2.4130 -2.4130 -2.4130 -2.2898 -2.2898 -1.9302 -1.9302 -1.9302 -1.9302 -0.8270 -0.8270 -0.6799 -0.6799 -0.6799 -0.6799 -0.2283 -0.2283 -0.1840 -0.1840 -0.1840 -0.1840 0.0326 0.0326 0.0326 0.0326 0.1983 0.1983 0.1983 0.1983 0.2052 0.2052 0.7224 0.7224 0.7348 0.7348 0.7424 0.7424 0.7424 0.7424 0.7701 0.7701 0.7701 0.7701 3.2582 3.2582 3.2582 3.2582 3.3164 3.3164 7.5353 7.5353 7.5353 7.5353 7.8798 7.8798 7.8798 7.8798 7.9149 7.9149 8.0863 8.0863 8.2878 8.2878 8.2878 8.2878 8.2917 8.2917 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 23207 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0686 -16.0686 -16.0453 -16.0453 -14.0785 -14.0785 -13.9598 -13.9598 -13.9194 -13.9194 -13.9191 -13.9191 -13.8656 -13.8656 -13.8655 -13.8655 -4.8918 -4.8918 -4.8378 -4.8378 -4.6819 -4.6819 -3.5459 -3.5459 -3.5134 -3.5134 -3.4874 -3.4874 -3.4769 -3.4769 -2.9996 -2.9996 -2.4261 -2.4261 -2.3660 -2.3660 -1.9918 -1.9918 -1.9803 -1.9803 -1.7637 -1.7637 -0.8896 -0.8896 -0.7279 -0.7279 -0.6680 -0.6680 -0.3408 -0.3408 -0.3135 -0.3135 -0.3077 -0.3077 -0.1227 -0.1227 -0.0959 -0.0959 0.0813 0.0813 0.0823 0.0823 0.2692 0.2692 0.5868 0.5868 0.6015 0.6015 0.6574 0.6574 0.6961 0.6961 1.0885 1.0885 1.1047 1.1047 3.3391 3.3391 3.3568 3.3568 3.4129 3.4129 7.6377 7.6377 7.6485 7.6485 8.0263 8.0263 8.0393 8.0393 8.0606 8.0606 8.3325 8.3325 8.4687 8.4687 8.4756 8.4757 8.5293 8.5293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 23264 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0550 -16.0550 -16.0550 -16.0550 -14.0294 -14.0294 -14.0195 -14.0195 -13.8935 -13.8935 -13.8932 -13.8932 -13.8924 -13.8924 -13.8922 -13.8922 -4.8563 -4.8563 -4.8361 -4.8361 -4.5391 -4.5391 -3.5165 -3.5165 -3.4817 -3.4817 -3.4705 -3.4705 -3.3602 -3.3602 -3.3457 -3.3457 -2.2901 -2.2901 -2.2793 -2.2793 -2.1199 -2.1199 -2.0745 -2.0745 -1.3168 -1.3168 -1.1663 -1.1663 -0.6953 -0.6953 -0.6531 -0.6531 -0.4952 -0.4952 -0.4299 -0.4299 -0.4235 -0.4235 -0.2596 -0.2596 -0.2085 -0.2085 -0.0077 -0.0077 -0.0065 -0.0065 0.4018 0.4018 0.5107 0.5107 0.5558 0.5558 0.5685 0.5685 0.6454 0.6454 1.2701 1.2701 1.2852 1.2852 3.4161 3.4161 3.4486 3.4486 3.5059 3.5059 7.7340 7.7340 7.7507 7.7507 8.2774 8.2774 8.2884 8.2884 8.2971 8.2971 8.3932 8.3932 8.4903 8.4903 8.5256 8.5256 9.2534 9.2537 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 23207 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0686 -16.0686 -16.0453 -16.0453 -14.0785 -14.0785 -13.9598 -13.9598 -13.9194 -13.9194 -13.9191 -13.9191 -13.8656 -13.8656 -13.8655 -13.8655 -4.8918 -4.8918 -4.8378 -4.8378 -4.6819 -4.6819 -3.5459 -3.5459 -3.5134 -3.5134 -3.4874 -3.4874 -3.4769 -3.4769 -2.9996 -2.9996 -2.4261 -2.4261 -2.3660 -2.3660 -1.9918 -1.9918 -1.9803 -1.9803 -1.7637 -1.7637 -0.8896 -0.8896 -0.7279 -0.7279 -0.6680 -0.6680 -0.3408 -0.3408 -0.3135 -0.3135 -0.3077 -0.3077 -0.1227 -0.1227 -0.0959 -0.0959 0.0813 0.0813 0.0823 0.0823 0.2692 0.2692 0.5868 0.5868 0.6015 0.6015 0.6574 0.6574 0.6961 0.6961 1.0885 1.0885 1.1047 1.1047 3.3391 3.3391 3.3568 3.3568 3.4129 3.4129 7.6377 7.6377 7.6485 7.6485 8.0263 8.0263 8.0393 8.0393 8.0606 8.0606 8.3325 8.3325 8.4687 8.4687 8.4756 8.4756 8.5293 8.5293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 23180 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0672 -16.0672 -16.0454 -16.0454 -14.0741 -14.0741 -13.9373 -13.9373 -13.9318 -13.9318 -13.9315 -13.9315 -13.8840 -13.8840 -13.8532 -13.8532 -4.8812 -4.8812 -4.8390 -4.8390 -4.6535 -4.6535 -3.5480 -3.5480 -3.5069 -3.5069 -3.4767 -3.4767 -3.4242 -3.4242 -2.9510 -2.9510 -2.4989 -2.4989 -2.4450 -2.4450 -2.1105 -2.1105 -1.9320 -1.9320 -1.6147 -1.6147 -0.9064 -0.9064 -0.7239 -0.7239 -0.6665 -0.6665 -0.4835 -0.4835 -0.3413 -0.3413 -0.3179 -0.3179 -0.1770 -0.1770 0.0355 0.0355 0.1153 0.1153 0.1187 0.1187 0.1545 0.1545 0.3995 0.3995 0.4185 0.4185 0.7358 0.7358 1.0034 1.0034 1.0198 1.0198 1.1323 1.1323 3.2671 3.2671 3.4310 3.4310 3.4777 3.4777 7.6190 7.6190 7.7441 7.7441 7.9879 7.9879 8.1581 8.1581 8.1801 8.1801 8.4537 8.4537 8.5332 8.5332 8.5356 8.5356 8.5828 8.5828 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 23246 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0581 -16.0581 -16.0505 -16.0505 -14.0377 -14.0377 -13.9900 -13.9900 -13.9215 -13.9215 -13.9127 -13.9127 -13.8983 -13.8983 -13.8643 -13.8643 -4.8529 -4.8529 -4.8304 -4.8304 -4.5259 -4.5259 -3.5073 -3.5073 -3.4761 -3.4761 -3.3886 -3.3886 -3.3750 -3.3750 -3.2567 -3.2567 -2.4098 -2.4098 -2.3431 -2.3431 -2.2562 -2.2562 -1.9969 -1.9969 -1.2478 -1.2478 -1.0671 -1.0671 -0.7545 -0.7545 -0.6523 -0.6523 -0.6082 -0.6082 -0.4941 -0.4941 -0.4705 -0.4705 -0.1976 -0.1976 -0.1102 -0.1102 -0.0144 -0.0144 0.0618 0.0618 0.2625 0.2625 0.3009 0.3009 0.3923 0.3923 0.6146 0.6146 0.9959 0.9959 1.2213 1.2213 1.2957 1.2957 3.3560 3.3560 3.5035 3.5035 3.5558 3.5558 7.7335 7.7335 7.8408 7.8408 8.1443 8.1443 8.4141 8.4141 8.5499 8.5499 8.5648 8.5648 8.6103 8.6103 8.7737 8.7737 9.0798 9.0798 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 23268 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0605 -16.0605 -16.0495 -16.0495 -14.0488 -14.0488 -13.9852 -13.9852 -13.9304 -13.9304 -13.8942 -13.8942 -13.8915 -13.8915 -13.8702 -13.8702 -4.8625 -4.8625 -4.8319 -4.8319 -4.5594 -4.5594 -3.5083 -3.5083 -3.4817 -3.4817 -3.4287 -3.4287 -3.4154 -3.4154 -3.2290 -3.2290 -2.4542 -2.4542 -2.2842 -2.2842 -2.0960 -2.0960 -2.0571 -2.0571 -1.4034 -1.4034 -0.9884 -0.9884 -0.7623 -0.7623 -0.6556 -0.6556 -0.5139 -0.5139 -0.4988 -0.4988 -0.3910 -0.3910 -0.1713 -0.1713 -0.1496 -0.1496 0.0203 0.0203 0.0234 0.0234 0.3021 0.3021 0.3116 0.3116 0.5495 0.5495 0.5565 0.5565 0.9356 0.9356 1.1685 1.1685 1.2840 1.2840 3.4156 3.4156 3.4385 3.4385 3.4974 3.4974 7.7411 7.7411 7.7529 7.7529 8.2056 8.2056 8.2363 8.2363 8.2655 8.2655 8.4468 8.4468 8.7064 8.7064 8.7327 8.7327 8.9424 8.9425 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 23264 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0550 -16.0550 -16.0550 -16.0550 -14.0294 -14.0294 -14.0195 -14.0195 -13.8935 -13.8935 -13.8932 -13.8932 -13.8924 -13.8924 -13.8922 -13.8922 -4.8563 -4.8563 -4.8361 -4.8361 -4.5391 -4.5391 -3.5165 -3.5165 -3.4817 -3.4817 -3.4705 -3.4705 -3.3602 -3.3602 -3.3457 -3.3457 -2.2901 -2.2901 -2.2793 -2.2793 -2.1199 -2.1199 -2.0745 -2.0745 -1.3168 -1.3168 -1.1663 -1.1663 -0.6953 -0.6953 -0.6531 -0.6531 -0.4952 -0.4952 -0.4299 -0.4299 -0.4235 -0.4235 -0.2596 -0.2596 -0.2085 -0.2085 -0.0077 -0.0077 -0.0065 -0.0065 0.4018 0.4018 0.5107 0.5107 0.5558 0.5558 0.5685 0.5685 0.6454 0.6454 1.2701 1.2701 1.2852 1.2852 3.4161 3.4161 3.4486 3.4486 3.5059 3.5059 7.7340 7.7340 7.7507 7.7507 8.2774 8.2774 8.2884 8.2884 8.2971 8.2971 8.3932 8.3932 8.4903 8.4903 8.5256 8.5256 9.2530 9.2533 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 23246 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0581 -16.0581 -16.0505 -16.0505 -14.0377 -14.0377 -13.9900 -13.9900 -13.9215 -13.9215 -13.9127 -13.9127 -13.8983 -13.8983 -13.8643 -13.8643 -4.8529 -4.8529 -4.8304 -4.8304 -4.5259 -4.5259 -3.5073 -3.5073 -3.4761 -3.4761 -3.3886 -3.3886 -3.3750 -3.3750 -3.2567 -3.2567 -2.4098 -2.4098 -2.3431 -2.3431 -2.2562 -2.2562 -1.9969 -1.9969 -1.2478 -1.2478 -1.0671 -1.0671 -0.7545 -0.7545 -0.6523 -0.6523 -0.6082 -0.6082 -0.4941 -0.4941 -0.4705 -0.4705 -0.1976 -0.1976 -0.1102 -0.1102 -0.0144 -0.0144 0.0618 0.0618 0.2625 0.2625 0.3009 0.3009 0.3923 0.3923 0.6146 0.6146 0.9959 0.9959 1.2213 1.2213 1.2957 1.2957 3.3560 3.3560 3.5035 3.5035 3.5558 3.5558 7.7335 7.7335 7.8408 7.8408 8.1443 8.1443 8.4141 8.4141 8.5499 8.5499 8.5648 8.5648 8.6103 8.6103 8.7737 8.7737 9.0798 9.1857 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 23228 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0590 -16.0590 -16.0484 -16.0484 -14.0400 -14.0400 -13.9446 -13.9446 -13.9335 -13.9335 -13.9333 -13.9333 -13.9248 -13.9248 -13.8525 -13.8525 -4.8394 -4.8394 -4.8344 -4.8344 -4.5136 -4.5136 -3.5037 -3.5037 -3.4857 -3.4857 -3.3442 -3.3442 -3.3348 -3.3348 -3.1017 -3.1017 -2.5006 -2.5006 -2.4916 -2.4916 -2.3626 -2.3626 -1.9338 -1.9338 -1.0872 -1.0872 -1.0777 -1.0777 -0.9217 -0.9217 -0.5963 -0.5963 -0.5843 -0.5843 -0.5628 -0.5628 -0.5530 -0.5530 -0.2130 -0.2130 0.0422 0.0422 0.0962 0.0962 0.1052 0.1052 0.1173 0.1173 0.1910 0.1910 0.1920 0.1920 0.7318 0.7318 1.1116 1.1116 1.1260 1.1260 1.3524 1.3524 3.2626 3.2626 3.5719 3.5719 3.6210 3.6210 7.7346 7.7346 7.9539 7.9539 8.1055 8.1055 8.5658 8.5658 8.8573 8.8574 8.8739 8.8739 8.8817 8.8817 8.8934 8.8935 8.9499 8.9500 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 23246 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0581 -16.0581 -16.0505 -16.0505 -14.0377 -14.0377 -13.9900 -13.9900 -13.9215 -13.9215 -13.9127 -13.9127 -13.8983 -13.8983 -13.8643 -13.8643 -4.8529 -4.8529 -4.8304 -4.8304 -4.5259 -4.5259 -3.5073 -3.5073 -3.4761 -3.4761 -3.3886 -3.3886 -3.3750 -3.3750 -3.2567 -3.2567 -2.4098 -2.4098 -2.3431 -2.3431 -2.2562 -2.2562 -1.9969 -1.9969 -1.2478 -1.2478 -1.0671 -1.0671 -0.7545 -0.7545 -0.6523 -0.6523 -0.6082 -0.6082 -0.4941 -0.4941 -0.4705 -0.4705 -0.1976 -0.1976 -0.1102 -0.1102 -0.0144 -0.0144 0.0618 0.0618 0.2625 0.2625 0.3009 0.3009 0.3923 0.3923 0.6146 0.6146 0.9959 0.9959 1.2213 1.2213 1.2957 1.2957 3.3560 3.3560 3.5035 3.5035 3.5558 3.5558 7.7335 7.7335 7.8408 7.8408 8.1443 8.1443 8.4141 8.4141 8.5499 8.5499 8.5648 8.5648 8.6103 8.6103 8.7737 8.7737 9.0798 9.1856 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 23268 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0605 -16.0605 -16.0495 -16.0495 -14.0488 -14.0488 -13.9852 -13.9852 -13.9304 -13.9304 -13.8942 -13.8942 -13.8915 -13.8915 -13.8702 -13.8702 -4.8625 -4.8625 -4.8319 -4.8319 -4.5594 -4.5594 -3.5083 -3.5083 -3.4817 -3.4817 -3.4287 -3.4287 -3.4154 -3.4154 -3.2290 -3.2290 -2.4542 -2.4542 -2.2842 -2.2842 -2.0960 -2.0960 -2.0571 -2.0571 -1.4034 -1.4034 -0.9884 -0.9884 -0.7623 -0.7623 -0.6556 -0.6556 -0.5139 -0.5139 -0.4988 -0.4988 -0.3910 -0.3910 -0.1713 -0.1713 -0.1496 -0.1496 0.0203 0.0203 0.0234 0.0234 0.3021 0.3021 0.3116 0.3116 0.5495 0.5495 0.5565 0.5565 0.9356 0.9356 1.1685 1.1685 1.2840 1.2840 3.4156 3.4156 3.4385 3.4385 3.4974 3.4974 7.7411 7.7411 7.7529 7.7529 8.2056 8.2056 8.2363 8.2363 8.2655 8.2655 8.4468 8.4468 8.7064 8.7064 8.7327 8.7327 8.9424 8.9425 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 23296 PWs) bands (ev): -70.0337 -70.0337 -36.9911 -36.9911 -36.7030 -36.7030 -36.7030 -36.7030 -16.0537 -16.0537 -16.0537 -16.0537 -14.0142 -14.0142 -14.0038 -14.0038 -13.9291 -13.9291 -13.9290 -13.9290 -13.8764 -13.8764 -13.8761 -13.8761 -4.8486 -4.8486 -4.8232 -4.8232 -4.4902 -4.4902 -3.5012 -3.5012 -3.4138 -3.4138 -3.3718 -3.3718 -3.3351 -3.3351 -3.3297 -3.3297 -2.4387 -2.4387 -2.4274 -2.4274 -2.1854 -2.1854 -2.0480 -2.0480 -1.0789 -1.0789 -1.0755 -1.0755 -0.8338 -0.8338 -0.7291 -0.7291 -0.5791 -0.5791 -0.5533 -0.5533 -0.5439 -0.5439 -0.1546 -0.1546 -0.1257 -0.1257 0.0410 0.0410 0.0431 0.0431 0.1005 0.1005 0.3105 0.3105 0.4694 0.4694 0.4716 0.4716 1.1303 1.1303 1.2582 1.2582 1.2689 1.2689 3.4203 3.4203 3.4573 3.4573 3.6025 3.6025 7.7830 7.7830 7.8716 7.8716 8.2575 8.2575 8.2667 8.2667 8.8662 8.8662 8.8871 8.8872 8.8939 8.8940 8.9729 8.9729 8.9851 8.9851 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3220 ev ! total energy = -464.50783032 Ry Harris-Foulkes estimate = -464.50783032 Ry estimated scf accuracy < 8.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -275.32976116 Ry hartree contribution = 174.30374035 Ry xc contribution = -122.76336898 Ry ewald contribution = -240.71844053 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs2MgFexCNx6.save init_run : 5.76s CPU 5.95s WALL ( 1 calls) electrons : 142.37s CPU 143.58s WALL ( 1 calls) Called by init_run: wfcinit : 4.69s CPU 4.75s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 120.70s CPU 121.66s WALL ( 11 calls) sum_band : 18.47s CPU 18.65s WALL ( 11 calls) v_of_rho : 0.20s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.19s CPU 0.18s WALL ( 12 calls) newd : 2.94s CPU 2.97s WALL ( 12 calls) mix_rho : 0.15s CPU 0.16s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.32s CPU 0.35s WALL ( 299 calls) cegterg : 116.04s CPU 116.85s WALL ( 143 calls) Called by sum_band: sum_band:bec : 0.48s CPU 0.49s WALL ( 143 calls) addusdens : 0.76s CPU 0.76s WALL ( 11 calls) Called by *egterg: h_psi : 87.02s CPU 87.77s WALL ( 716 calls) s_psi : 3.16s CPU 3.17s WALL ( 716 calls) g_psi : 0.08s CPU 0.10s WALL ( 560 calls) cdiaghg : 18.68s CPU 18.74s WALL ( 703 calls) cegterg:over : 3.94s CPU 3.99s WALL ( 560 calls) cegterg:upda : 3.49s CPU 3.43s WALL ( 560 calls) cegterg:last : 1.23s CPU 1.20s WALL ( 143 calls) cdiaghg:chol : 0.79s CPU 0.79s WALL ( 703 calls) cdiaghg:inve : 0.66s CPU 0.58s WALL ( 703 calls) cdiaghg:para : 1.19s CPU 1.24s WALL ( 1406 calls) Called by h_psi: h_psi:vloc : 77.21s CPU 77.94s WALL ( 716 calls) h_psi:vnl : 9.64s CPU 9.65s WALL ( 716 calls) add_vuspsi : 5.04s CPU 5.01s WALL ( 716 calls) General routines calbec : 6.23s CPU 6.29s WALL ( 859 calls) fft : 0.47s CPU 0.45s WALL ( 356 calls) ffts : 0.08s CPU 0.10s WALL ( 92 calls) fftw : 88.07s CPU 88.90s WALL ( 195884 calls) interpolate : 0.21s CPU 0.21s WALL ( 92 calls) Parallel routines fft_scatter : 48.17s CPU 48.62s WALL ( 196332 calls) PWSCF : 2m36.39s CPU 2m47.04s WALL This run was terminated on: 4:30:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=