Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 5:45: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 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 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 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 41 28 7 1511 821 120 Max 42 29 8 1516 841 126 Sum 3013 2029 571 109003 60039 8873 bravais-lattice index = 14 lattice parameter (alat) = 12.6274 a.u. unit-cell volume = 1423.7441 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 74.00 number of Kohn-Sham states= 88 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)= 12.627450 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 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., 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 109003 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 60039 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 216, 88) NL pseudopotentials 0.42 Mb ( 108, 252) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1512) G-vector shells 0.00 Mb ( 553) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.16 Mb ( 216, 352) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.68 Mb ( 252, 2, 88) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 73.96532, renormalised to 74.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 6.8 secs per-process dynamical memory: 38.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.05E-05, avg # of iterations = 12.1 total cpu time spent up to now is 30.3 secs total energy = -537.15755694 Ry Harris-Foulkes estimate = -537.15985737 Ry estimated scf accuracy < 0.02687070 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-05, avg # of iterations = 2.4 total cpu time spent up to now is 35.2 secs total energy = -537.15977684 Ry Harris-Foulkes estimate = -537.15983971 Ry estimated scf accuracy < 0.00247126 Ry iteration # 3 ecut= 46.00 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.34E-06, avg # of iterations = 14.9 total cpu time spent up to now is 49.6 secs total energy = -537.16051601 Ry Harris-Foulkes estimate = -537.16072118 Ry estimated scf accuracy < 0.00050412 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.81E-07, avg # of iterations = 7.2 total cpu time spent up to now is 58.4 secs total energy = -537.16063166 Ry Harris-Foulkes estimate = -537.16078465 Ry estimated scf accuracy < 0.00032453 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.39E-07, avg # of iterations = 4.5 total cpu time spent up to now is 65.0 secs total energy = -537.16072265 Ry Harris-Foulkes estimate = -537.16072868 Ry estimated scf accuracy < 0.00001416 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-08, avg # of iterations = 5.1 total cpu time spent up to now is 74.8 secs total energy = -537.16073595 Ry Harris-Foulkes estimate = -537.16073702 Ry estimated scf accuracy < 0.00000262 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-09, avg # of iterations = 4.6 total cpu time spent up to now is 81.3 secs total energy = -537.16073634 Ry Harris-Foulkes estimate = -537.16073639 Ry estimated scf accuracy < 0.00000013 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 7.6 total cpu time spent up to now is 90.9 secs total energy = -537.16073646 Ry Harris-Foulkes estimate = -537.16073648 Ry estimated scf accuracy < 0.00000007 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.90E-11, avg # of iterations = 6.0 total cpu time spent up to now is 98.1 secs total energy = -537.16073647 Ry Harris-Foulkes estimate = -537.16073647 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-11, avg # of iterations = 6.9 total cpu time spent up to now is 106.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7583 PWs) bands (ev): -32.6505 -32.6505 -32.5619 -32.5619 -32.5619 -32.5619 -32.5619 -32.5619 -32.5278 -32.5278 -32.5278 -32.5278 -32.5267 -32.5267 -14.1040 -14.1040 -14.0978 -14.0978 -14.0978 -14.0978 -14.0959 -14.0959 -13.9876 -13.9876 -13.9876 -13.9876 -13.7466 -13.7466 -13.6406 -13.6406 -13.5880 -13.5880 -13.5880 -13.5880 -13.5661 -13.5661 -13.5276 -13.5276 -13.5088 -13.5088 -13.5088 -13.5088 -13.4461 -13.4461 -13.3840 -13.3840 -13.3840 -13.3840 -13.3159 -13.3159 -13.3158 -13.3158 -13.2640 -13.2640 -13.2640 -13.2640 0.5487 0.5487 4.8992 4.8992 7.2990 7.2990 7.3346 7.3346 7.3945 7.3945 7.3945 7.3945 7.5027 7.5027 7.5027 7.5027 7.5027 7.5027 7.8150 7.8150 7.8150 7.8150 9.0810 9.0810 9.0815 9.0816 9.0816 9.0816 9.2366 9.2366 10.2647 10.2647 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 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 0.2449 ( 7543 PWs) bands (ev): -32.6419 -32.6419 -32.5690 -32.5690 -32.5586 -32.5586 -32.5586 -32.5586 -32.5311 -32.5311 -32.5311 -32.5311 -32.5283 -32.5283 -14.0796 -14.0796 -14.0751 -14.0751 -14.0740 -14.0740 -14.0586 -14.0586 -13.9734 -13.9734 -13.9726 -13.9726 -13.7359 -13.7359 -13.6525 -13.6525 -13.5912 -13.5912 -13.5902 -13.5902 -13.5787 -13.5787 -13.5389 -13.5389 -13.5224 -13.5224 -13.5063 -13.5063 -13.4517 -13.4517 -13.3991 -13.3991 -13.3946 -13.3946 -13.3404 -13.3404 -13.3245 -13.3245 -13.3062 -13.3062 -13.2709 -13.2709 0.6336 0.6336 4.9584 4.9584 6.7179 6.7179 6.9646 6.9646 7.0072 7.0072 7.4327 7.4327 7.7614 7.7614 7.7645 7.7645 7.8982 7.8982 8.1782 8.1782 8.1907 8.1907 9.0371 9.0371 9.2574 9.2574 9.2585 9.2585 9.4719 9.4719 9.9902 9.9902 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 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 0.4899 ( 7504 PWs) bands (ev): -32.6201 -32.6201 -32.5892 -32.5892 -32.5502 -32.5502 -32.5502 -32.5502 -32.5397 -32.5397 -32.5397 -32.5397 -32.5302 -32.5302 -14.0359 -14.0359 -14.0336 -14.0336 -14.0327 -14.0327 -14.0100 -14.0100 -13.9463 -13.9463 -13.8955 -13.8955 -13.7696 -13.7696 -13.6418 -13.6418 -13.6157 -13.6157 -13.6046 -13.6046 -13.6001 -13.6001 -13.5720 -13.5720 -13.5430 -13.5430 -13.4723 -13.4723 -13.4526 -13.4526 -13.4200 -13.4200 -13.4191 -13.4191 -13.3958 -13.3958 -13.3900 -13.3900 -13.3334 -13.3334 -13.2816 -13.2816 0.7829 0.7829 4.9474 4.9474 6.4718 6.4718 6.6921 6.6921 6.7366 6.7366 7.5224 7.5224 7.9224 7.9224 8.1302 8.1302 8.1317 8.1317 8.5761 8.5761 8.5840 8.5840 8.8663 8.8663 9.6210 9.6210 9.6222 9.6222 9.8055 9.8055 9.8192 9.8192 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 0.0013 0.0013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 7543 PWs) bands (ev): -32.6419 -32.6419 -32.5690 -32.5690 -32.5586 -32.5586 -32.5586 -32.5586 -32.5311 -32.5311 -32.5311 -32.5311 -32.5283 -32.5283 -14.0796 -14.0796 -14.0751 -14.0751 -14.0740 -14.0740 -14.0586 -14.0586 -13.9734 -13.9734 -13.9726 -13.9726 -13.7359 -13.7359 -13.6525 -13.6525 -13.5912 -13.5912 -13.5902 -13.5902 -13.5787 -13.5787 -13.5389 -13.5389 -13.5224 -13.5224 -13.5063 -13.5063 -13.4517 -13.4517 -13.3991 -13.3991 -13.3946 -13.3946 -13.3404 -13.3404 -13.3245 -13.3245 -13.3062 -13.3062 -13.2709 -13.2709 0.6336 0.6336 4.9584 4.9584 6.7179 6.7179 6.9646 6.9646 7.0072 7.0072 7.4327 7.4327 7.7614 7.7614 7.7645 7.7645 7.8982 7.8982 8.1782 8.1782 8.1907 8.1907 9.0371 9.0371 9.2574 9.2574 9.2585 9.2585 9.4719 9.4719 9.9902 9.9902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 7523 PWs) bands (ev): -32.6390 -32.6390 -32.5620 -32.5620 -32.5620 -32.5620 -32.5620 -32.5620 -32.5391 -32.5391 -32.5278 -32.5278 -32.5269 -32.5269 -14.0656 -14.0656 -14.0644 -14.0644 -14.0635 -14.0635 -14.0539 -14.0539 -13.9719 -13.9719 -13.9663 -13.9663 -13.7342 -13.7342 -13.6572 -13.6572 -13.5948 -13.5948 -13.5922 -13.5922 -13.5685 -13.5685 -13.5439 -13.5439 -13.5263 -13.5263 -13.5173 -13.5173 -13.4544 -13.4544 -13.3992 -13.3992 -13.3984 -13.3984 -13.3412 -13.3412 -13.3345 -13.3345 -13.3094 -13.3094 -13.2853 -13.2853 0.6613 0.6613 4.9989 4.9989 6.7228 6.7228 6.7641 6.7641 6.9437 6.9437 7.4231 7.4231 7.4886 7.4886 8.0945 8.0945 8.0949 8.0949 8.1186 8.1186 8.3415 8.3415 9.0642 9.0642 9.3789 9.3789 9.3799 9.3799 9.4321 9.4321 10.0111 10.0115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 7480 PWs) bands (ev): -32.6214 -32.6214 -32.5777 -32.5777 -32.5589 -32.5589 -32.5530 -32.5530 -32.5497 -32.5497 -32.5309 -32.5309 -32.5276 -32.5276 -14.0356 -14.0356 -14.0269 -14.0269 -14.0134 -14.0134 -13.9990 -13.9990 -13.9441 -13.9441 -13.9280 -13.9280 -13.7566 -13.7566 -13.6619 -13.6619 -13.6274 -13.6274 -13.6027 -13.6027 -13.5730 -13.5730 -13.5595 -13.5595 -13.5369 -13.5369 -13.5071 -13.5071 -13.4579 -13.4579 -13.4219 -13.4219 -13.4125 -13.4125 -13.3840 -13.3840 -13.3739 -13.3739 -13.3436 -13.3436 -13.3017 -13.3017 0.7897 0.7897 5.0815 5.0815 6.2331 6.2331 6.5328 6.5328 6.8443 6.8443 7.5116 7.5116 7.7179 7.7179 8.2489 8.2489 8.3075 8.3075 8.6136 8.6136 8.6415 8.6415 9.0804 9.0804 9.6124 9.6124 9.6599 9.6599 9.7325 9.7325 9.7886 9.7888 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 0.0001 0.0001 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 0.2309-0.5715 ( 7496 PWs) bands (ev): -32.6066 -32.6066 -32.5924 -32.5924 -32.5610 -32.5610 -32.5504 -32.5504 -32.5419 -32.5419 -32.5395 -32.5395 -32.5276 -32.5276 -14.0215 -14.0215 -14.0126 -14.0126 -13.9935 -13.9935 -13.9859 -13.9859 -13.9308 -13.9308 -13.8644 -13.8644 -13.8143 -13.8143 -13.6683 -13.6683 -13.6379 -13.6379 -13.6057 -13.6057 -13.5814 -13.5814 -13.5727 -13.5727 -13.5274 -13.5274 -13.4678 -13.4678 -13.4513 -13.4513 -13.4438 -13.4438 -13.4318 -13.4318 -13.4214 -13.4214 -13.3940 -13.3940 -13.3456 -13.3456 -13.3063 -13.3063 0.8430 0.8430 5.1109 5.1109 5.9352 5.9352 6.5477 6.5477 7.0612 7.0612 7.3684 7.3684 7.8276 7.8276 8.3894 8.3894 8.4451 8.4451 8.7187 8.7187 8.7267 8.7267 8.9985 8.9985 9.6423 9.6423 9.6779 9.6779 9.8129 9.8130 9.8696 9.8698 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 0.9991 0.9991 0.9506 0.9506 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 0.2309-0.3266 ( 7516 PWs) bands (ev): -32.6287 -32.6287 -32.5743 -32.5743 -32.5641 -32.5641 -32.5500 -32.5500 -32.5398 -32.5398 -32.5351 -32.5351 -32.5270 -32.5270 -14.0542 -14.0542 -14.0459 -14.0459 -14.0243 -14.0243 -14.0189 -14.0189 -13.9513 -13.9513 -13.9490 -13.9490 -13.7417 -13.7417 -13.6615 -13.6615 -13.6212 -13.6212 -13.5921 -13.5921 -13.5815 -13.5815 -13.5572 -13.5572 -13.5212 -13.5212 -13.5051 -13.5051 -13.4536 -13.4536 -13.4203 -13.4203 -13.4092 -13.4092 -13.3670 -13.3670 -13.3587 -13.3587 -13.3357 -13.3357 -13.2889 -13.2889 0.7410 0.7410 5.0374 5.0374 6.2626 6.2626 6.7768 6.7768 6.9028 6.9028 7.3971 7.3971 7.9412 7.9412 8.0947 8.0947 8.1227 8.1227 8.4257 8.4257 8.4790 8.4790 9.0168 9.0168 9.4796 9.4796 9.6185 9.6185 9.6604 9.6605 9.8035 9.8037 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 0.9877 0.9877 0.6150 0.6150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 7504 PWs) bands (ev): -32.6201 -32.6201 -32.5891 -32.5891 -32.5502 -32.5502 -32.5502 -32.5502 -32.5397 -32.5397 -32.5397 -32.5397 -32.5302 -32.5302 -14.0359 -14.0359 -14.0336 -14.0336 -14.0327 -14.0327 -14.0100 -14.0100 -13.9463 -13.9463 -13.8955 -13.8955 -13.7696 -13.7696 -13.6418 -13.6418 -13.6157 -13.6157 -13.6046 -13.6046 -13.6001 -13.6001 -13.5720 -13.5720 -13.5430 -13.5430 -13.4722 -13.4722 -13.4526 -13.4526 -13.4201 -13.4201 -13.4191 -13.4191 -13.3958 -13.3958 -13.3900 -13.3900 -13.3334 -13.3334 -13.2816 -13.2816 0.7829 0.7829 4.9474 4.9474 6.4718 6.4718 6.6921 6.6921 6.7366 6.7366 7.5224 7.5224 7.9224 7.9224 8.1302 8.1302 8.1317 8.1317 8.5761 8.5761 8.5840 8.5840 8.8663 8.8663 9.6210 9.6210 9.6223 9.6223 9.8055 9.8055 9.8192 9.8192 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 0.0013 0.0013 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 7480 PWs) bands (ev): -32.6214 -32.6214 -32.5777 -32.5777 -32.5589 -32.5589 -32.5530 -32.5530 -32.5497 -32.5497 -32.5309 -32.5309 -32.5276 -32.5276 -14.0356 -14.0356 -14.0269 -14.0269 -14.0135 -14.0135 -13.9990 -13.9990 -13.9441 -13.9441 -13.9280 -13.9280 -13.7566 -13.7566 -13.6619 -13.6619 -13.6274 -13.6274 -13.6027 -13.6027 -13.5730 -13.5730 -13.5595 -13.5595 -13.5369 -13.5369 -13.5071 -13.5071 -13.4579 -13.4579 -13.4219 -13.4219 -13.4125 -13.4125 -13.3840 -13.3840 -13.3739 -13.3739 -13.3436 -13.3436 -13.3017 -13.3017 0.7897 0.7897 5.0815 5.0815 6.2331 6.2331 6.5328 6.5328 6.8443 6.8443 7.5116 7.5116 7.7179 7.7179 8.2489 8.2489 8.3075 8.3075 8.6136 8.6136 8.6415 8.6415 9.0804 9.0804 9.6124 9.6124 9.6599 9.6599 9.7325 9.7325 9.7887 9.7889 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 0.0001 0.0001 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 0.4619 0.3266 ( 7464 PWs) bands (ev): -32.6097 -32.6097 -32.5684 -32.5684 -32.5623 -32.5623 -32.5622 -32.5622 -32.5622 -32.5622 -32.5275 -32.5275 -32.5268 -32.5268 -14.0070 -14.0070 -14.0021 -14.0021 -13.9820 -13.9820 -13.9697 -13.9697 -13.9414 -13.9414 -13.9002 -13.9002 -13.7829 -13.7829 -13.6723 -13.6723 -13.6267 -13.6267 -13.5965 -13.5965 -13.5879 -13.5879 -13.5656 -13.5656 -13.5301 -13.5301 -13.5262 -13.5262 -13.4844 -13.4844 -13.4441 -13.4441 -13.3995 -13.3995 -13.3894 -13.3894 -13.3782 -13.3782 -13.3613 -13.3613 -13.3337 -13.3337 0.8560 0.8560 5.1935 5.1935 6.3046 6.3046 6.3420 6.3420 6.4732 6.4732 7.4129 7.4129 7.6474 7.6474 8.6218 8.6218 8.6516 8.6516 8.6873 8.6873 8.8433 8.8433 9.3952 9.3952 9.5929 9.5929 9.5964 9.5964 9.8098 9.8099 9.9020 9.9020 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 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 0.4619-0.6532 ( 7500 PWs) bands (ev): -32.5943 -32.5943 -32.5852 -32.5852 -32.5741 -32.5741 -32.5590 -32.5590 -32.5493 -32.5493 -32.5308 -32.5308 -32.5268 -32.5268 -14.0003 -14.0003 -13.9918 -13.9918 -13.9691 -13.9691 -13.9611 -13.9611 -13.9022 -13.9022 -13.8601 -13.8601 -13.8482 -13.8482 -13.6831 -13.6831 -13.6564 -13.6564 -13.6005 -13.6005 -13.5793 -13.5793 -13.5530 -13.5530 -13.5183 -13.5183 -13.5035 -13.5035 -13.4825 -13.4825 -13.4650 -13.4650 -13.4333 -13.4333 -13.3935 -13.3935 -13.3845 -13.3845 -13.3553 -13.3553 -13.3475 -13.3475 0.8897 0.8897 5.3695 5.3695 5.7052 5.7052 6.3351 6.3351 6.7681 6.7681 7.6004 7.6004 7.7596 7.7596 8.4130 8.4130 8.5781 8.5781 8.9651 8.9651 9.2010 9.2010 9.2738 9.2738 9.4394 9.4394 9.5958 9.5958 9.6712 9.6712 9.8322 9.8322 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 0.9951 0.9951 0.0011 0.0011 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 0.4619-0.4082 ( 7496 PWs) bands (ev): -32.6066 -32.6066 -32.5924 -32.5924 -32.5610 -32.5610 -32.5504 -32.5504 -32.5419 -32.5419 -32.5395 -32.5395 -32.5276 -32.5276 -14.0215 -14.0215 -14.0126 -14.0126 -13.9935 -13.9935 -13.9859 -13.9859 -13.9308 -13.9308 -13.8644 -13.8644 -13.8143 -13.8143 -13.6683 -13.6683 -13.6379 -13.6379 -13.6057 -13.6057 -13.5814 -13.5814 -13.5727 -13.5727 -13.5274 -13.5274 -13.4678 -13.4678 -13.4513 -13.4513 -13.4438 -13.4438 -13.4318 -13.4318 -13.4214 -13.4214 -13.3939 -13.3939 -13.3456 -13.3456 -13.3063 -13.3063 0.8430 0.8430 5.1109 5.1109 5.9352 5.9352 6.5477 6.5477 7.0612 7.0612 7.3684 7.3684 7.8276 7.8276 8.3894 8.3894 8.4451 8.4451 8.7187 8.7187 8.7267 8.7267 8.9985 8.9985 9.6423 9.6423 9.6779 9.6779 9.8130 9.8130 9.8696 9.8696 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 0.9991 0.9991 0.9506 0.9506 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 = 0.2000 0.3464-0.2449 ( 7480 PWs) bands (ev): -32.6214 -32.6214 -32.5777 -32.5777 -32.5589 -32.5589 -32.5530 -32.5530 -32.5497 -32.5497 -32.5309 -32.5309 -32.5276 -32.5276 -14.0356 -14.0356 -14.0269 -14.0269 -14.0134 -14.0134 -13.9990 -13.9990 -13.9441 -13.9441 -13.9280 -13.9280 -13.7566 -13.7566 -13.6619 -13.6619 -13.6274 -13.6274 -13.6027 -13.6027 -13.5730 -13.5730 -13.5595 -13.5595 -13.5369 -13.5369 -13.5071 -13.5071 -13.4579 -13.4579 -13.4219 -13.4219 -13.4125 -13.4125 -13.3840 -13.3840 -13.3739 -13.3739 -13.3436 -13.3436 -13.3017 -13.3017 0.7897 0.7897 5.0815 5.0815 6.2331 6.2331 6.5328 6.5328 6.8443 6.8443 7.5116 7.5116 7.7179 7.7179 8.2489 8.2489 8.3075 8.3075 8.6136 8.6136 8.6415 8.6415 9.0804 9.0804 9.6124 9.6124 9.6599 9.6599 9.7325 9.7325 9.7887 9.7888 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 0.0001 0.0001 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 = 0.2000 0.3464-0.0000 ( 7516 PWs) bands (ev): -32.6287 -32.6287 -32.5743 -32.5743 -32.5641 -32.5641 -32.5500 -32.5500 -32.5398 -32.5398 -32.5351 -32.5351 -32.5270 -32.5270 -14.0542 -14.0542 -14.0459 -14.0459 -14.0243 -14.0243 -14.0189 -14.0189 -13.9513 -13.9513 -13.9490 -13.9490 -13.7417 -13.7417 -13.6615 -13.6615 -13.6212 -13.6212 -13.5921 -13.5921 -13.5815 -13.5815 -13.5572 -13.5572 -13.5212 -13.5212 -13.5051 -13.5051 -13.4536 -13.4536 -13.4203 -13.4203 -13.4092 -13.4092 -13.3670 -13.3670 -13.3587 -13.3587 -13.3357 -13.3357 -13.2889 -13.2889 0.7410 0.7410 5.0374 5.0374 6.2626 6.2626 6.7768 6.7768 6.9028 6.9028 7.3971 7.3971 7.9412 7.9412 8.0947 8.0947 8.1227 8.1227 8.4257 8.4257 8.4790 8.4790 9.0168 9.0168 9.4796 9.4796 9.6185 9.6185 9.6604 9.6604 9.8033 9.8035 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 0.9877 0.9877 0.6150 0.6150 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 7489 PWs) bands (ev): -32.6025 -32.6025 -32.5820 -32.5820 -32.5714 -32.5714 -32.5595 -32.5595 -32.5428 -32.5428 -32.5344 -32.5344 -32.5268 -32.5268 -14.0086 -14.0086 -14.0020 -14.0020 -13.9806 -13.9806 -13.9558 -13.9558 -13.9069 -13.9069 -13.8988 -13.8988 -13.8154 -13.8154 -13.6796 -13.6796 -13.6574 -13.6574 -13.6057 -13.6057 -13.5765 -13.5765 -13.5411 -13.5411 -13.5174 -13.5174 -13.5096 -13.5096 -13.4668 -13.4668 -13.4535 -13.4535 -13.4311 -13.4311 -13.4097 -13.4097 -13.3761 -13.3761 -13.3599 -13.3599 -13.3318 -13.3318 0.8713 0.8713 5.3127 5.3127 5.8405 5.8405 6.1003 6.1003 7.1912 7.1912 7.5463 7.5463 7.7512 7.7512 8.1588 8.1588 8.7603 8.7603 8.8201 8.8201 8.9734 8.9734 9.2040 9.2040 9.5199 9.5199 9.6028 9.6028 9.6314 9.6314 9.8154 9.8155 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 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 = 0.2000-0.5774 0.0816 ( 7496 PWs) bands (ev): -32.6066 -32.6066 -32.5924 -32.5924 -32.5609 -32.5609 -32.5504 -32.5504 -32.5419 -32.5419 -32.5395 -32.5395 -32.5276 -32.5276 -14.0215 -14.0215 -14.0126 -14.0126 -13.9935 -13.9935 -13.9859 -13.9859 -13.9308 -13.9308 -13.8644 -13.8644 -13.8143 -13.8143 -13.6683 -13.6683 -13.6379 -13.6379 -13.6057 -13.6057 -13.5814 -13.5814 -13.5727 -13.5727 -13.5274 -13.5274 -13.4678 -13.4678 -13.4513 -13.4513 -13.4438 -13.4438 -13.4318 -13.4318 -13.4214 -13.4214 -13.3939 -13.3939 -13.3456 -13.3456 -13.3063 -13.3063 0.8430 0.8430 5.1109 5.1109 5.9352 5.9352 6.5477 6.5477 7.0612 7.0612 7.3684 7.3684 7.8276 7.8276 8.3894 8.3894 8.4451 8.4451 8.7187 8.7187 8.7267 8.7267 8.9985 8.9985 9.6423 9.6423 9.6779 9.6779 9.8129 9.8130 9.8697 9.8697 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 0.9991 0.9991 0.9506 0.9506 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 = 0.2000-0.5774 0.5715 ( 7489 PWs) bands (ev): -32.6025 -32.6025 -32.5820 -32.5820 -32.5714 -32.5714 -32.5595 -32.5595 -32.5428 -32.5428 -32.5344 -32.5344 -32.5268 -32.5268 -14.0086 -14.0086 -14.0020 -14.0020 -13.9806 -13.9806 -13.9558 -13.9558 -13.9068 -13.9068 -13.8988 -13.8988 -13.8154 -13.8154 -13.6796 -13.6796 -13.6574 -13.6574 -13.6057 -13.6057 -13.5765 -13.5765 -13.5411 -13.5411 -13.5174 -13.5174 -13.5096 -13.5096 -13.4668 -13.4668 -13.4535 -13.4535 -13.4311 -13.4311 -13.4097 -13.4097 -13.3761 -13.3761 -13.3599 -13.3599 -13.3318 -13.3318 0.8713 0.8713 5.3127 5.3127 5.8405 5.8405 6.1003 6.1003 7.1912 7.1912 7.5463 7.5463 7.7512 7.7512 8.1588 8.1588 8.7603 8.7603 8.8201 8.8201 8.9734 8.9734 9.2040 9.2040 9.5199 9.5199 9.6028 9.6028 9.6314 9.6314 9.8154 9.8154 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 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 = 0.2000-0.5774-0.4082 ( 7500 PWs) bands (ev): -32.5943 -32.5943 -32.5852 -32.5852 -32.5740 -32.5740 -32.5590 -32.5590 -32.5493 -32.5493 -32.5308 -32.5308 -32.5268 -32.5268 -14.0003 -14.0003 -13.9918 -13.9918 -13.9691 -13.9691 -13.9611 -13.9611 -13.9022 -13.9022 -13.8601 -13.8601 -13.8482 -13.8482 -13.6831 -13.6831 -13.6564 -13.6564 -13.6005 -13.6005 -13.5793 -13.5793 -13.5530 -13.5530 -13.5183 -13.5183 -13.5035 -13.5035 -13.4825 -13.4825 -13.4650 -13.4650 -13.4333 -13.4333 -13.3935 -13.3935 -13.3845 -13.3845 -13.3553 -13.3553 -13.3475 -13.3475 0.8897 0.8897 5.3695 5.3695 5.7052 5.7052 6.3351 6.3351 6.7681 6.7681 7.6004 7.6004 7.7596 7.7596 8.4130 8.4130 8.5781 8.5781 8.9651 8.9651 9.2010 9.2010 9.2738 9.2738 9.4394 9.4394 9.5958 9.5958 9.6712 9.6712 9.8322 9.8322 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 0.9951 0.9951 0.0011 0.0011 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 8.4854 ev ! total energy = -537.16073647 Ry Harris-Foulkes estimate = -537.16073647 Ry estimated scf accuracy < 1.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -206.30958835 Ry hartree contribution = 119.59421730 Ry xc contribution = -92.03436833 Ry ewald contribution = -358.41076822 Ry smearing contrib. (-TS) = -0.00022886 Ry convergence has been achieved in 10 iterations Writing output data file Ca7Ge.save init_run : 2.50s CPU 2.62s WALL ( 1 calls) electrons : 98.41s CPU 99.44s WALL ( 1 calls) Called by init_run: wfcinit : 2.19s CPU 2.24s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 88.05s CPU 88.89s WALL ( 11 calls) sum_band : 9.37s CPU 9.48s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.05s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 0.92s CPU 0.93s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 437 calls) cegterg : 86.41s CPU 87.12s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.70s CPU 1.71s WALL ( 209 calls) addusdens : 0.26s CPU 0.27s WALL ( 11 calls) Called by *egterg: h_psi : 42.84s CPU 43.42s WALL ( 1754 calls) s_psi : 2.69s CPU 2.69s WALL ( 1754 calls) g_psi : 0.06s CPU 0.05s WALL ( 1526 calls) cdiaghg : 35.90s CPU 35.87s WALL ( 1716 calls) cegterg:over : 2.72s CPU 2.77s WALL ( 1526 calls) cegterg:upda : 1.92s CPU 2.03s WALL ( 1526 calls) cegterg:last : 0.72s CPU 0.75s WALL ( 243 calls) cdiaghg:chol : 1.52s CPU 1.49s WALL ( 1716 calls) cdiaghg:inve : 1.12s CPU 1.07s WALL ( 1716 calls) cdiaghg:para : 2.08s CPU 2.29s WALL ( 3432 calls) Called by h_psi: h_psi:vloc : 36.64s CPU 37.20s WALL ( 1754 calls) h_psi:vnl : 6.13s CPU 6.16s WALL ( 1754 calls) add_vuspsi : 3.27s CPU 3.25s WALL ( 1754 calls) General routines calbec : 3.77s CPU 3.81s WALL ( 1963 calls) fft : 0.14s CPU 0.14s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 41.28s CPU 41.88s WALL ( 265016 calls) interpolate : 0.06s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 26.09s CPU 26.27s WALL ( 265439 calls) PWSCF : 1m45.47s CPU 1m51.70s WALL This run was terminated on: 5:46:59 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=