Program PWSCF v.5.4.0 starts on 12Feb2017 at 2:34:10 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 57 38 10 2703 1470 222 Max 58 39 11 2710 1500 231 Sum 2053 1369 385 97343 53555 8155 bravais-lattice index = 14 lattice parameter (alat) = 10.4067 a.u. unit-cell volume = 1270.9750 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 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)= 10.406721 celldm(2)= 1.000000 celldm(3)= 1.302161 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 1.302161 ) 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 0.767954 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.6510804 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1919886), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3839771), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1919886), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3839771), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1919886), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3839771), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1919886), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3839771), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1919886), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3839771), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1919886), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3839771), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1919886), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3839771), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 97343 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 53555 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.34 Mb ( 384, 58) NL pseudopotentials 0.48 Mb ( 192, 164) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2705) G-vector shells 0.01 Mb ( 1243) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.36 Mb ( 384, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.29 Mb ( 164, 2, 58) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 47.97918, renormalised to 48.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 3.9 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.75E-04, avg # of iterations = 8.9 total cpu time spent up to now is 17.3 secs total energy = -324.05066815 Ry Harris-Foulkes estimate = -324.10508524 Ry estimated scf accuracy < 0.11831963 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-04, avg # of iterations = 9.0 total cpu time spent up to now is 24.3 secs total energy = -324.06213309 Ry Harris-Foulkes estimate = -324.11712583 Ry estimated scf accuracy < 0.11211649 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-04, avg # of iterations = 4.9 total cpu time spent up to now is 29.2 secs total energy = -324.08783179 Ry Harris-Foulkes estimate = -324.08763343 Ry estimated scf accuracy < 0.00155452 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.24E-06, avg # of iterations = 17.2 total cpu time spent up to now is 38.9 secs total energy = -324.09010864 Ry Harris-Foulkes estimate = -324.09086130 Ry estimated scf accuracy < 0.00219469 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 3.24E-06, avg # of iterations = 7.8 total cpu time spent up to now is 44.3 secs total energy = -324.08999075 Ry Harris-Foulkes estimate = -324.09024564 Ry estimated scf accuracy < 0.00048004 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.00E-06, avg # of iterations = 8.7 total cpu time spent up to now is 51.7 secs total energy = -324.09025861 Ry Harris-Foulkes estimate = -324.09032355 Ry estimated scf accuracy < 0.00017678 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-07, avg # of iterations = 2.6 total cpu time spent up to now is 55.7 secs total energy = -324.09025462 Ry Harris-Foulkes estimate = -324.09027209 Ry estimated scf accuracy < 0.00003654 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-08, avg # of iterations = 5.6 total cpu time spent up to now is 61.6 secs total energy = -324.09027759 Ry Harris-Foulkes estimate = -324.09028002 Ry estimated scf accuracy < 0.00000934 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-08, avg # of iterations = 1.8 total cpu time spent up to now is 65.4 secs total energy = -324.09027546 Ry Harris-Foulkes estimate = -324.09027805 Ry estimated scf accuracy < 0.00000397 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.27E-09, avg # of iterations = 5.0 total cpu time spent up to now is 70.9 secs total energy = -324.09027734 Ry Harris-Foulkes estimate = -324.09027853 Ry estimated scf accuracy < 0.00000274 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-09, avg # of iterations = 3.3 total cpu time spent up to now is 75.3 secs total energy = -324.09027769 Ry Harris-Foulkes estimate = -324.09027771 Ry estimated scf accuracy < 0.00000015 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.21E-10, avg # of iterations = 5.3 total cpu time spent up to now is 82.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6653 PWs) bands (ev): -36.0629 -36.0629 -36.0482 -36.0482 -35.6389 -35.6389 -35.6388 -35.6388 -17.3351 -17.3351 -17.2927 -17.2927 -16.9812 -16.9812 -16.9372 -16.9372 -16.9068 -16.9068 -16.9030 -16.9030 -16.8986 -16.8986 -16.8720 -16.8720 -16.5330 -16.5330 -16.5192 -16.5192 -16.5170 -16.5170 -16.5025 -16.5025 -2.0374 -2.0374 -1.2381 -1.2381 3.5226 3.5226 4.4724 4.4724 4.5392 4.5392 5.2043 5.2043 5.2870 5.2870 5.4917 5.4917 6.8403 6.8403 6.8475 6.8475 6.8518 6.8518 6.8974 6.8974 6.8992 6.8992 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 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 0.1920 ( 6725 PWs) bands (ev): -36.0608 -36.0608 -36.0504 -36.0504 -35.6389 -35.6389 -35.6388 -35.6388 -17.3260 -17.3260 -17.2963 -17.2963 -16.9710 -16.9710 -16.9331 -16.9331 -16.9115 -16.9115 -16.9095 -16.9095 -16.8999 -16.8999 -16.8810 -16.8810 -16.5306 -16.5306 -16.5194 -16.5194 -16.5169 -16.5169 -16.5052 -16.5052 -1.9287 -1.9287 -1.3635 -1.3635 3.7000 3.7000 4.5432 4.5432 4.6101 4.6101 5.0302 5.0302 5.1123 5.1123 5.2321 5.2321 6.0472 6.0472 6.9156 6.9216 6.9272 6.9308 6.9310 7.0273 7.0275 7.0299 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 0.1430 0.1430 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3840 ( 6702 PWs) bands (ev): -36.0556 -36.0556 -36.0556 -36.0556 -35.6389 -35.6389 -35.6389 -35.6389 -17.3082 -17.3082 -17.3082 -17.3082 -16.9418 -16.9418 -16.9418 -16.9418 -16.9224 -16.9224 -16.9224 -16.9224 -16.8921 -16.8921 -16.8921 -16.8921 -16.5249 -16.5249 -16.5249 -16.5249 -16.5112 -16.5112 -16.5112 -16.5112 -1.6546 -1.6546 -1.6546 -1.6546 4.2861 4.2861 4.2861 4.2861 4.7504 4.7504 4.7504 4.7504 4.8176 4.8176 4.8176 4.8176 6.4838 6.4838 6.4838 6.4838 7.0601 7.0601 7.0604 7.0604 7.0684 7.0684 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 6735 PWs) bands (ev): -36.0628 -36.0628 -36.0482 -36.0482 -35.6390 -35.6390 -35.6389 -35.6389 -17.3368 -17.3359 -17.2923 -17.2921 -16.9934 -16.9851 -16.9488 -16.9462 -16.9145 -16.9134 -16.9005 -16.8950 -16.8823 -16.8787 -16.8765 -16.8701 -16.5309 -16.5309 -16.5214 -16.5211 -16.5157 -16.5154 -16.5044 -16.5041 -1.9320 -1.9319 -1.2362 -1.2358 3.6677 3.6693 4.1137 4.1137 4.3996 4.4006 4.5601 4.5601 5.2421 5.2423 6.1058 6.1059 6.3448 6.3500 6.7798 6.7824 6.9435 6.9463 6.9821 7.1681 7.1731 7.6365 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1920 ( 6696 PWs) bands (ev): -36.0606 -36.0606 -36.0503 -36.0503 -35.6390 -35.6390 -35.6389 -35.6389 -17.3272 -17.3264 -17.2960 -17.2957 -16.9827 -16.9745 -16.9437 -16.9412 -16.9231 -16.9215 -16.9090 -16.9048 -16.8836 -16.8803 -16.8792 -16.8735 -16.5296 -16.5296 -16.5226 -16.5225 -16.5141 -16.5137 -16.5059 -16.5056 -1.8325 -1.8325 -1.3386 -1.3382 3.6132 3.6144 4.0893 4.0908 4.5702 4.5710 4.6405 4.6406 5.0845 5.0848 5.6159 5.6195 6.4390 6.4407 6.8700 6.8708 6.9984 6.9985 7.1308 7.1309 7.1949 7.1953 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3840 ( 6682 PWs) bands (ev): -36.0555 -36.0555 -36.0555 -36.0555 -35.6389 -35.6389 -35.6389 -35.6389 -17.3087 -17.3087 -17.3081 -17.3081 -16.9528 -16.9528 -16.9453 -16.9453 -16.9299 -16.9299 -16.9277 -16.9277 -16.8824 -16.8824 -16.8770 -16.8770 -16.5263 -16.5263 -16.5262 -16.5262 -16.5098 -16.5098 -16.5094 -16.5094 -1.5874 -1.5874 -1.5873 -1.5873 3.7849 3.7849 3.7863 3.7863 4.8101 4.8101 4.8105 4.8105 5.0536 5.0536 5.0553 5.0553 6.7787 6.7787 6.7804 6.7805 7.1144 7.1145 7.1146 7.1147 7.1515 7.1515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 6696 PWs) bands (ev): -36.0624 -36.0624 -36.0482 -36.0482 -35.6392 -35.6392 -35.6389 -35.6389 -17.3390 -17.3381 -17.2909 -17.2907 -17.0084 -17.0018 -16.9554 -16.9530 -16.9199 -16.9193 -16.9002 -16.8939 -16.8807 -16.8746 -16.8552 -16.8515 -16.5298 -16.5298 -16.5242 -16.5238 -16.5118 -16.5118 -16.5065 -16.5060 -1.6787 -1.6784 -1.2582 -1.2576 3.2497 3.2506 4.0782 4.0848 4.2106 4.2195 4.6571 4.6573 5.2384 5.2385 5.4016 5.4020 6.0246 6.0277 7.1161 7.1182 7.1688 7.1691 7.1928 7.1934 7.6496 7.6526 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 0.4674 0.4112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1920 ( 6687 PWs) bands (ev): -36.0603 -36.0603 -36.0502 -36.0502 -35.6392 -35.6392 -35.6390 -35.6390 -17.3289 -17.3281 -17.2951 -17.2948 -16.9972 -16.9909 -16.9499 -16.9476 -16.9343 -16.9327 -16.9084 -16.9054 -16.8769 -16.8721 -16.8580 -16.8542 -16.5292 -16.5291 -16.5253 -16.5251 -16.5105 -16.5104 -16.5069 -16.5064 -1.6069 -1.6068 -1.3059 -1.3055 3.2048 3.2055 3.6127 3.6132 4.6566 4.6574 4.7272 4.7275 5.1085 5.1085 5.3400 5.3410 6.2512 6.2514 7.1207 7.1221 7.1930 7.1931 7.4069 7.4069 7.5196 7.5220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3840 ( 6700 PWs) bands (ev): -36.0553 -36.0553 -36.0553 -36.0553 -35.6391 -35.6391 -35.6391 -35.6391 -17.3091 -17.3091 -17.3086 -17.3086 -16.9667 -16.9667 -16.9617 -16.9617 -16.9328 -16.9328 -16.9316 -16.9316 -16.8659 -16.8659 -16.8622 -16.8622 -16.5275 -16.5275 -16.5274 -16.5274 -16.5084 -16.5084 -16.5080 -16.5080 -1.4446 -1.4446 -1.4445 -1.4445 3.2692 3.2692 3.2698 3.2698 4.8738 4.8738 4.8740 4.8740 5.0862 5.0862 5.0868 5.0868 6.7046 6.7046 6.7054 6.7054 7.3871 7.3871 7.3871 7.3871 7.8311 7.8315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 6708 PWs) bands (ev): -36.0623 -36.0623 -36.0481 -36.0481 -35.6393 -35.6393 -35.6390 -35.6390 -17.3397 -17.3397 -17.2901 -17.2901 -17.0124 -17.0124 -16.9558 -16.9558 -16.9222 -16.9222 -16.8977 -16.8977 -16.8782 -16.8782 -16.8433 -16.8433 -16.5329 -16.5329 -16.5218 -16.5218 -16.5122 -16.5122 -16.5052 -16.5052 -1.4862 -1.4862 -1.3241 -1.3241 2.9083 2.9083 4.1954 4.1954 4.6147 4.6147 4.7156 4.7156 4.7936 4.7936 5.2516 5.2516 5.7059 5.7059 7.2408 7.2408 7.2999 7.2999 7.3574 7.3574 7.5390 7.5390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1920 ( 6688 PWs) bands (ev): -36.0602 -36.0602 -36.0502 -36.0502 -35.6393 -35.6393 -35.6390 -35.6390 -17.3294 -17.3294 -17.2946 -17.2946 -17.0011 -17.0011 -16.9501 -16.9501 -16.9384 -16.9384 -16.9074 -16.9074 -16.8723 -16.8723 -16.8471 -16.8471 -16.5312 -16.5312 -16.5236 -16.5236 -16.5107 -16.5107 -16.5059 -16.5059 -1.4453 -1.4453 -1.3285 -1.3285 2.9182 2.9182 3.5887 3.5887 4.6522 4.6522 4.7649 4.7649 5.1220 5.1220 5.2945 5.2945 6.0843 6.0843 6.7129 6.7129 7.3203 7.3203 7.7200 7.7204 7.7724 7.7727 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 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3840 ( 6692 PWs) bands (ev): -36.0552 -36.0552 -36.0552 -36.0552 -35.6391 -35.6391 -35.6391 -35.6391 -17.3090 -17.3090 -17.3090 -17.3090 -16.9709 -16.9709 -16.9709 -16.9709 -16.9331 -16.9331 -16.9331 -16.9331 -16.8579 -16.8579 -16.8579 -16.8579 -16.5275 -16.5275 -16.5275 -16.5275 -16.5081 -16.5081 -16.5081 -16.5081 -1.3684 -1.3684 -1.3684 -1.3684 3.0784 3.0784 3.0784 3.0784 4.9028 4.9028 4.9028 4.9028 5.0252 5.0252 5.0252 5.0252 6.6679 6.6679 6.6679 6.6679 7.5745 7.5749 7.6611 7.6614 7.6615 7.6615 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 6691 PWs) bands (ev): -36.0625 -36.0625 -36.0482 -36.0482 -35.6391 -35.6391 -35.6389 -35.6389 -17.3385 -17.3375 -17.2912 -17.2910 -17.0041 -16.9960 -16.9577 -16.9559 -16.9195 -16.9143 -16.8987 -16.8912 -16.8798 -16.8717 -16.8617 -16.8610 -16.5278 -16.5275 -16.5259 -16.5253 -16.5122 -16.5117 -16.5067 -16.5062 -1.7523 -1.7521 -1.2447 -1.2442 3.5508 3.5514 3.9444 3.9493 4.0715 4.0759 4.5964 4.5976 5.2007 5.2016 5.6281 5.6290 6.5328 6.5370 6.7479 6.7482 6.9359 6.9359 7.1808 7.1815 7.7049 7.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1920 ( 6680 PWs) bands (ev): -36.0604 -36.0604 -36.0503 -36.0503 -35.6391 -35.6391 -35.6389 -35.6389 -17.3286 -17.3276 -17.2953 -17.2950 -16.9930 -16.9851 -16.9543 -16.9528 -16.9276 -16.9225 -16.9101 -16.9053 -16.8775 -16.8724 -16.8626 -16.8618 -16.5280 -16.5277 -16.5262 -16.5257 -16.5112 -16.5107 -16.5070 -16.5065 -1.6713 -1.6712 -1.3088 -1.3084 3.5199 3.5206 3.5320 3.5324 4.5299 4.5309 4.6984 4.6989 4.9912 4.9920 5.4485 5.4500 6.7782 6.7795 6.7985 6.7987 7.1705 7.1710 7.4654 7.4658 7.5753 7.5764 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3840 ( 6698 PWs) bands (ev): -36.0553 -36.0553 -36.0553 -36.0553 -35.6390 -35.6390 -35.6390 -35.6390 -17.3096 -17.3096 -17.3078 -17.3078 -16.9642 -16.9642 -16.9572 -16.9572 -16.9380 -16.9380 -16.9240 -16.9240 -16.8727 -16.8727 -16.8634 -16.8634 -16.5280 -16.5280 -16.5265 -16.5265 -16.5097 -16.5097 -16.5073 -16.5073 -1.4821 -1.4821 -1.4816 -1.4816 3.4247 3.4247 3.4270 3.4270 4.6439 4.6439 4.6610 4.6610 5.1962 5.1962 5.2231 5.2231 6.9242 6.9242 6.9400 6.9400 7.2046 7.2046 7.2069 7.2069 7.6464 7.6485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 6693 PWs) bands (ev): -36.0623 -36.0623 -36.0481 -36.0481 -35.6392 -35.6392 -35.6390 -35.6390 -17.3399 -17.3394 -17.2901 -17.2900 -17.0104 -17.0070 -16.9663 -16.9655 -16.9219 -16.9165 -16.8948 -16.8876 -16.8793 -16.8739 -16.8493 -16.8468 -16.5311 -16.5300 -16.5246 -16.5238 -16.5111 -16.5106 -16.5068 -16.5058 -1.5131 -1.5128 -1.2975 -1.2971 3.0730 3.0733 4.0454 4.0467 4.3580 4.3642 4.4602 4.4681 5.0737 5.0875 5.1681 5.1847 6.3071 6.3088 6.6351 6.6363 7.2202 7.2204 7.4043 7.4054 7.7627 7.7633 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1920 ( 6699 PWs) bands (ev): -36.0602 -36.0602 -36.0502 -36.0502 -35.6392 -35.6392 -35.6390 -35.6390 -17.3296 -17.3292 -17.2946 -17.2945 -16.9994 -16.9962 -16.9652 -16.9642 -16.9266 -16.9238 -16.9095 -16.9072 -16.8718 -16.8693 -16.8512 -16.8492 -16.5300 -16.5290 -16.5255 -16.5247 -16.5105 -16.5102 -16.5068 -16.5061 -1.4656 -1.4654 -1.3107 -1.3104 3.1105 3.1109 3.5954 3.5962 4.1754 4.1765 4.8111 4.8124 4.9526 4.9546 5.3276 5.3287 6.5295 6.5307 6.9750 6.9774 7.2331 7.2342 7.4651 7.4658 7.6614 7.6635 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3840 ( 6706 PWs) bands (ev): -36.0552 -36.0552 -36.0552 -36.0552 -35.6391 -35.6391 -35.6391 -35.6391 -17.3108 -17.3108 -17.3073 -17.3073 -16.9729 -16.9729 -16.9706 -16.9706 -16.9390 -16.9390 -16.9229 -16.9229 -16.8647 -16.8647 -16.8537 -16.8537 -16.5280 -16.5280 -16.5266 -16.5266 -16.5099 -16.5099 -16.5066 -16.5066 -1.3712 -1.3712 -1.3702 -1.3702 3.2262 3.2262 3.2307 3.2307 4.3269 4.3269 4.3421 4.3421 5.3033 5.3033 5.3319 5.3319 6.9723 6.9723 6.9907 6.9907 7.4592 7.4593 7.4604 7.4605 7.7437 7.7449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 6735 PWs) bands (ev): -36.0622 -36.0622 -36.0481 -36.0481 -35.6392 -35.6392 -35.6392 -35.6392 -17.3402 -17.3402 -17.2898 -17.2898 -17.0071 -17.0071 -16.9770 -16.9770 -16.9213 -16.9169 -16.8861 -16.8861 -16.8727 -16.8727 -16.8525 -16.8464 -16.5290 -16.5290 -16.5263 -16.5263 -16.5102 -16.5102 -16.5072 -16.5056 -1.3731 -1.3723 -1.3712 -1.3712 3.0985 3.0985 3.9671 3.9693 4.0161 4.0161 4.8565 4.8565 4.8640 4.8686 5.0998 5.0998 6.1556 6.1556 6.7210 6.7210 7.3893 7.3901 7.4003 7.4003 7.9895 7.9896 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1920 ( 6723 PWs) bands (ev): -36.0601 -36.0601 -36.0502 -36.0502 -35.6392 -35.6392 -35.6392 -35.6392 -17.3299 -17.3299 -17.2943 -17.2943 -16.9961 -16.9961 -16.9769 -16.9769 -16.9204 -16.9172 -16.9098 -16.9098 -16.8670 -16.8670 -16.8520 -16.8476 -16.5284 -16.5284 -16.5262 -16.5262 -16.5105 -16.5105 -16.5070 -16.5058 -1.3544 -1.3539 -1.3527 -1.3527 3.2777 3.2777 3.6609 3.6614 3.6918 3.6918 4.5146 4.5146 5.1843 5.1865 5.2024 5.2024 6.8002 6.8002 6.8569 6.8569 7.4457 7.4464 7.4534 7.4534 7.8163 7.8165 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3840 ( 6666 PWs) bands (ev): -36.0552 -36.0552 -36.0552 -36.0552 -35.6392 -35.6392 -35.6392 -35.6391 -17.3117 -17.3117 -17.3066 -17.3066 -16.9768 -16.9768 -16.9749 -16.9749 -16.9397 -16.9397 -16.9184 -16.9184 -16.8650 -16.8650 -16.8501 -16.8501 -16.5276 -16.5276 -16.5261 -16.5261 -16.5107 -16.5107 -16.5063 -16.5063 -1.3352 -1.3352 -1.3337 -1.3337 3.4493 3.4493 3.4732 3.4732 3.7671 3.7671 3.7976 3.7976 5.4019 5.4019 5.4298 5.4298 7.1616 7.1616 7.1761 7.1761 7.5497 7.5498 7.5506 7.5506 7.8757 7.8767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0228 ev ! total energy = -324.09027786 Ry Harris-Foulkes estimate = -324.09027787 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -142.30493545 Ry hartree contribution = 78.10416322 Ry xc contribution = -61.41201004 Ry ewald contribution = -198.47742087 Ry smearing contrib. (-TS) = -0.00007472 Ry convergence has been achieved in 12 iterations Writing output data file Ca2Ge.save init_run : 4.25s CPU 2.26s WALL ( 1 calls) electrons : 144.24s CPU 78.56s WALL ( 1 calls) Called by init_run: wfcinit : 3.27s CPU 1.70s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 124.48s CPU 67.88s WALL ( 13 calls) sum_band : 16.09s CPU 8.60s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.07s WALL ( 13 calls) newd : 3.53s CPU 2.01s WALL ( 13 calls) mix_rho : 0.11s CPU 0.06s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.20s WALL ( 567 calls) cegterg : 120.06s CPU 65.61s WALL ( 275 calls) Called by sum_band: sum_band:bec : 4.08s CPU 2.07s WALL ( 273 calls) addusdens : 1.23s CPU 0.81s WALL ( 13 calls) Called by *egterg: h_psi : 60.86s CPU 32.74s WALL ( 2140 calls) s_psi : 5.15s CPU 2.66s WALL ( 2140 calls) g_psi : 0.16s CPU 0.08s WALL ( 1844 calls) cdiaghg : 42.10s CPU 23.66s WALL ( 2098 calls) cegterg:over : 5.04s CPU 2.73s WALL ( 1844 calls) cegterg:upda : 4.95s CPU 2.72s WALL ( 1844 calls) cegterg:last : 1.18s CPU 0.70s WALL ( 302 calls) cdiaghg:chol : 2.40s CPU 1.31s WALL ( 2098 calls) cdiaghg:inve : 1.44s CPU 0.83s WALL ( 2098 calls) cdiaghg:para : 2.37s CPU 1.40s WALL ( 4196 calls) Called by h_psi: h_psi:vloc : 49.34s CPU 26.64s WALL ( 2140 calls) h_psi:vnl : 11.28s CPU 5.97s WALL ( 2140 calls) add_vuspsi : 6.48s CPU 3.39s WALL ( 2140 calls) General routines calbec : 6.26s CPU 3.36s WALL ( 2413 calls) fft : 0.38s CPU 0.20s WALL ( 397 calls) ffts : 0.07s CPU 0.03s WALL ( 104 calls) fftw : 53.64s CPU 28.94s WALL ( 226512 calls) interpolate : 0.14s CPU 0.07s WALL ( 104 calls) Parallel routines fft_scatter : 25.78s CPU 13.96s WALL ( 227013 calls) PWSCF : 2m31.40s CPU 1m24.42s WALL This run was terminated on: 2:35:34 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=