Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14: 2: 4 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 6S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 22 7 612 421 72 Max 29 23 8 616 430 74 Sum 1039 817 253 22123 15353 2637 bravais-lattice index = 14 lattice parameter (alat) = 8.8192 a.u. unit-cell volume = 485.0297 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 38.0000 Ry charge density cutoff = 193.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.819171 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 Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ba 10.00 137.32700 Ba( 1.00) Se 6.00 78.96000 Se( 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= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 22123 G-vectors FFT dimensions: ( 40, 40, 40) Smooth grid: 15353 G-vectors FFT dimensions: ( 36, 36, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 106, 24) NL pseudopotentials 0.04 Mb ( 53, 49) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.00 Mb ( 615) G-vector shells 0.00 Mb ( 201) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.16 Mb ( 106, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 49, 2, 24) Arrays for rho mixing 0.39 Mb ( 3200, 8) Initial potential from superposition of free atoms starting charge 15.98289, renormalised to 16.00000 Starting wfc are 18 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 2.1 secs per-process dynamical memory: 20.9 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 2.3 total cpu time spent up to now is 5.1 secs total energy = -83.89447421 Ry Harris-Foulkes estimate = -83.93511355 Ry estimated scf accuracy < 0.07663722 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.79E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6.4 secs total energy = -83.91056124 Ry Harris-Foulkes estimate = -83.92837361 Ry estimated scf accuracy < 0.03192884 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-04, avg # of iterations = 2.7 total cpu time spent up to now is 7.8 secs total energy = -83.91866797 Ry Harris-Foulkes estimate = -83.91853960 Ry estimated scf accuracy < 0.00092572 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-06, avg # of iterations = 4.3 total cpu time spent up to now is 9.6 secs total energy = -83.91882453 Ry Harris-Foulkes estimate = -83.91882190 Ry estimated scf accuracy < 0.00000788 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-08, avg # of iterations = 3.0 total cpu time spent up to now is 10.9 secs total energy = -83.91882827 Ry Harris-Foulkes estimate = -83.91882899 Ry estimated scf accuracy < 0.00000094 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-09, avg # of iterations = 2.8 total cpu time spent up to now is 12.2 secs total energy = -83.91882864 Ry Harris-Foulkes estimate = -83.91882871 Ry estimated scf accuracy < 0.00000035 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-09, avg # of iterations = 2.0 total cpu time spent up to now is 13.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1917 PWs) bands (ev): -20.6702 -20.6702 -7.2203 -7.2203 -5.1718 -5.1718 -5.1718 -5.1718 -5.1315 -5.1315 5.4170 5.4170 5.8397 5.8397 5.8397 5.8397 8.7729 8.7729 9.2338 9.2338 9.2338 9.2338 9.2985 9.2985 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 1922 PWs) bands (ev): -20.6645 -20.6645 -7.2710 -7.2710 -5.5876 -5.5876 -5.1772 -5.1772 -4.6467 -4.6467 5.0254 5.0254 5.3992 5.3992 5.5501 5.5501 9.2027 9.2027 9.5241 9.5241 9.5518 9.5518 9.6716 9.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 1910 PWs) bands (ev): -20.6518 -20.6518 -7.3890 -7.3890 -5.8739 -5.8739 -5.1893 -5.1893 -4.1984 -4.1984 4.2247 4.2247 4.8736 4.8736 5.0513 5.0513 9.5482 9.5482 10.2966 10.2966 10.3166 10.3166 11.0671 11.0671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 1925 PWs) bands (ev): -20.6416 -20.6416 -7.4861 -7.4861 -6.0052 -6.0052 -5.1989 -5.1989 -3.9313 -3.9313 3.7054 3.7054 4.5695 4.5695 4.7359 4.7359 10.3401 10.3401 11.2777 11.2777 11.2897 11.2897 11.3934 11.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 1922 PWs) bands (ev): -20.6645 -20.6645 -7.2710 -7.2710 -5.5876 -5.5876 -5.1772 -5.1772 -4.6467 -4.6467 5.0254 5.0254 5.3992 5.3992 5.5501 5.5501 9.2027 9.2027 9.5241 9.5241 9.5518 9.5518 9.6716 9.6716 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 1920 PWs) bands (ev): -20.6627 -20.6627 -7.2801 -7.2801 -5.6047 -5.6047 -5.2031 -5.2031 -4.6123 -4.6123 4.7657 4.7657 5.4725 5.4725 5.7252 5.7252 8.8049 8.8049 9.3486 9.3486 9.8969 9.8969 9.9519 9.9519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 1923 PWs) bands (ev): -20.6524 -20.6524 -7.3582 -7.3582 -5.7986 -5.7986 -5.2225 -5.2225 -4.3486 -4.3486 4.3076 4.3076 5.1238 5.1238 5.3830 5.3830 8.7838 8.7838 10.1440 10.1440 10.6347 10.6347 10.7078 10.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 1925 PWs) bands (ev): -20.6414 -20.6414 -7.4470 -7.4470 -5.9448 -5.9448 -5.2385 -5.2385 -4.1148 -4.1148 3.9938 3.9938 4.7165 4.7165 4.9486 4.9486 9.3726 9.3726 11.2990 11.2990 11.3801 11.3801 11.5646 11.5646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 1923 PWs) bands (ev): -20.6380 -20.6380 -7.4778 -7.4778 -5.9885 -5.9885 -5.2455 -5.2455 -4.0241 -4.0241 3.8467 3.8467 4.6280 4.6280 4.7971 4.7971 10.3047 10.3047 10.7311 10.7311 11.3596 11.3596 12.0364 12.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 1915 PWs) bands (ev): -20.6448 -20.6448 -7.4278 -7.4278 -5.9263 -5.9263 -5.2330 -5.2330 -4.1212 -4.1212 4.0064 4.0064 4.7027 4.7027 5.0982 5.0982 9.6990 9.6990 10.3959 10.3959 10.8503 10.8503 11.4380 11.4380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 1923 PWs) bands (ev): -20.6566 -20.6566 -7.3359 -7.3359 -5.7669 -5.7669 -5.2034 -5.2034 -4.3793 -4.3793 4.4932 4.4932 5.0143 5.0143 5.4669 5.4669 9.3363 9.3363 9.7062 9.7062 9.8614 9.8614 10.4555 10.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 1910 PWs) bands (ev): -20.6518 -20.6518 -7.3890 -7.3890 -5.8739 -5.8739 -5.1893 -5.1893 -4.1984 -4.1984 4.2247 4.2247 4.8736 4.8736 5.0513 5.0513 9.5482 9.5482 10.2966 10.2966 10.3166 10.3166 11.0671 11.0671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 1923 PWs) bands (ev): -20.6524 -20.6524 -7.3582 -7.3582 -5.7986 -5.7986 -5.2225 -5.2225 -4.3486 -4.3486 4.3076 4.3076 5.1238 5.1238 5.3830 5.3830 8.7838 8.7838 10.1440 10.1440 10.6347 10.6347 10.7078 10.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 1940 PWs) bands (ev): -20.6462 -20.6462 -7.3654 -7.3654 -5.7502 -5.7502 -5.2730 -5.2730 -4.4944 -4.4944 4.3125 4.3125 5.3229 5.3229 5.6223 5.6223 8.0969 8.0969 10.0996 10.0996 10.6725 10.6725 11.3861 11.3861 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 1928 PWs) bands (ev): -20.6377 -20.6377 -7.4016 -7.4016 -5.7848 -5.7848 -5.3123 -5.3123 -4.5037 -4.5037 4.4575 4.4575 5.0661 5.0661 5.3621 5.3621 8.2398 8.2398 10.9556 10.9556 11.3679 11.3679 11.9561 11.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 1916 PWs) bands (ev): -20.6334 -20.6334 -7.4345 -7.4345 -5.8671 -5.8671 -5.3472 -5.3472 -4.3453 -4.3453 4.3827 4.3827 4.8700 4.8700 4.9962 4.9962 9.0826 9.0826 11.1057 11.1057 11.7537 11.7537 11.9654 11.9654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 1915 PWs) bands (ev): -20.6366 -20.6366 -7.4449 -7.4449 -5.9287 -5.9287 -5.3114 -5.3114 -4.1766 -4.1766 4.0603 4.0603 4.7135 4.7135 5.0731 5.0731 10.2722 10.2722 10.3615 10.3615 10.9434 10.9434 11.2290 11.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 1915 PWs) bands (ev): -20.6448 -20.6448 -7.4278 -7.4278 -5.9263 -5.9263 -5.2330 -5.2330 -4.1212 -4.1212 4.0064 4.0064 4.7027 4.7027 5.0982 5.0982 9.6990 9.6990 10.3959 10.3959 10.8503 10.8503 11.4380 11.4381 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 1925 PWs) bands (ev): -20.6416 -20.6416 -7.4861 -7.4861 -6.0052 -6.0052 -5.1989 -5.1989 -3.9313 -3.9313 3.7054 3.7054 4.5695 4.5695 4.7359 4.7359 10.3401 10.3401 11.2777 11.2777 11.2897 11.2897 11.3934 11.3934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1925 PWs) bands (ev): -20.6414 -20.6414 -7.4470 -7.4470 -5.9448 -5.9448 -5.2385 -5.2385 -4.1148 -4.1148 3.9938 3.9938 4.7165 4.7165 4.9486 4.9486 9.3726 9.3726 11.2990 11.2990 11.3801 11.3801 11.5646 11.5646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 1928 PWs) bands (ev): -20.6377 -20.6377 -7.4016 -7.4016 -5.7848 -5.7848 -5.3123 -5.3123 -4.5037 -4.5037 4.4575 4.4575 5.0661 5.0661 5.3621 5.3621 8.2398 8.2398 10.9556 10.9556 11.3679 11.3679 11.9563 11.9563 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 1924 PWs) bands (ev): -20.6331 -20.6331 -7.3863 -7.3863 -5.5897 -5.5897 -5.3288 -5.3288 -4.8926 -4.8926 4.8080 4.8080 5.3077 5.3077 5.6386 5.6386 7.6738 7.6738 10.9425 10.9425 11.0827 11.0827 12.4133 12.4143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 1920 PWs) bands (ev): -20.6312 -20.6312 -7.3987 -7.3987 -5.6247 -5.6247 -5.4196 -5.4196 -4.7515 -4.7515 4.9434 4.9434 5.0428 5.0428 5.3801 5.3801 8.0416 8.0416 11.5205 11.5205 11.6134 11.6134 11.9999 11.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 1916 PWs) bands (ev): -20.6334 -20.6334 -7.4345 -7.4345 -5.8671 -5.8671 -5.3472 -5.3472 -4.3453 -4.3453 4.3827 4.3827 4.8700 4.8700 4.9962 4.9962 9.0826 9.0826 11.1057 11.1057 11.7537 11.7537 11.9654 11.9654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 1923 PWs) bands (ev): -20.6380 -20.6380 -7.4778 -7.4778 -5.9885 -5.9885 -5.2455 -5.2455 -4.0241 -4.0241 3.8467 3.8467 4.6280 4.6280 4.7971 4.7971 10.3047 10.3047 10.7311 10.7311 11.3596 11.3596 12.0364 12.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 1923 PWs) bands (ev): -20.6524 -20.6524 -7.3582 -7.3582 -5.7986 -5.7986 -5.2225 -5.2225 -4.3486 -4.3486 4.3076 4.3076 5.1238 5.1238 5.3830 5.3830 8.7838 8.7838 10.1440 10.1440 10.6347 10.6347 10.7078 10.7078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1923 PWs) bands (ev): -20.6566 -20.6566 -7.3359 -7.3359 -5.7669 -5.7669 -5.2034 -5.2034 -4.3793 -4.3793 4.4932 4.4932 5.0143 5.0143 5.4669 5.4669 9.3363 9.3363 9.7062 9.7062 9.8614 9.8614 10.4555 10.4555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 1927 PWs) bands (ev): -20.6431 -20.6431 -7.4062 -7.4062 -5.8639 -5.8639 -5.2716 -5.2716 -4.2830 -4.2830 4.1853 4.1853 4.8774 4.8774 5.3016 5.3016 8.8556 8.8556 10.4810 10.4810 11.1683 11.1683 11.6193 11.6193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 1916 PWs) bands (ev): -20.6356 -20.6356 -7.4429 -7.4429 -5.9100 -5.9100 -5.3179 -5.3179 -4.2328 -4.2328 4.1772 4.1772 4.7640 4.7640 5.0222 5.0222 9.5219 9.5219 10.6087 10.6087 11.5662 11.5662 11.8490 11.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 1925 PWs) bands (ev): -20.6414 -20.6414 -7.4470 -7.4470 -5.9448 -5.9448 -5.2385 -5.2385 -4.1148 -4.1148 3.9938 3.9938 4.7165 4.7165 4.9486 4.9486 9.3726 9.3726 11.2990 11.2990 11.3801 11.3801 11.5646 11.5646 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 1915 PWs) bands (ev): -20.6448 -20.6448 -7.4278 -7.4278 -5.9263 -5.9263 -5.2330 -5.2330 -4.1212 -4.1212 4.0064 4.0064 4.7027 4.7027 5.0982 5.0982 9.6990 9.6990 10.3959 10.3959 10.8503 10.8503 11.4380 11.4380 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 1927 PWs) bands (ev): -20.6431 -20.6431 -7.4062 -7.4062 -5.8639 -5.8639 -5.2716 -5.2716 -4.2830 -4.2830 4.1853 4.1853 4.8774 4.8774 5.3016 5.3016 8.8556 8.8556 10.4810 10.4810 11.1683 11.1683 11.6193 11.6193 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 1928 PWs) bands (ev): -20.6377 -20.6377 -7.4016 -7.4016 -5.7848 -5.7848 -5.3123 -5.3123 -4.5037 -4.5037 4.4575 4.4575 5.0661 5.0661 5.3621 5.3621 8.2398 8.2398 10.9556 10.9556 11.3679 11.3679 11.9563 11.9565 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 1909 PWs) bands (ev): -20.6325 -20.6325 -7.4097 -7.4097 -5.7400 -5.7400 -5.4022 -5.4022 -4.5545 -4.5545 4.6790 4.6790 4.9437 4.9437 5.2780 5.2780 8.4858 8.4858 11.0727 11.0727 11.3998 11.3998 12.2415 12.2415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 1913 PWs) bands (ev): -20.6316 -20.6316 -7.4247 -7.4247 -5.8071 -5.8071 -5.4209 -5.4209 -4.4099 -4.4099 4.4539 4.4539 4.9896 4.9896 5.0429 5.0429 9.3754 9.3754 10.2609 10.2609 11.5571 11.5571 12.1276 12.1277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 1916 PWs) bands (ev): -20.6356 -20.6356 -7.4429 -7.4429 -5.9100 -5.9100 -5.3179 -5.3179 -4.2328 -4.2328 4.1772 4.1772 4.7640 4.7640 5.0222 5.0222 9.5219 9.5219 10.6087 10.6087 11.5662 11.5662 11.8490 11.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 1923 PWs) bands (ev): -20.6380 -20.6380 -7.4778 -7.4778 -5.9885 -5.9885 -5.2455 -5.2455 -4.0241 -4.0241 3.8467 3.8467 4.6280 4.6280 4.7971 4.7971 10.3047 10.3047 10.7311 10.7311 11.3596 11.3596 12.0364 12.0364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 1916 PWs) bands (ev): -20.6356 -20.6356 -7.4429 -7.4429 -5.9100 -5.9100 -5.3179 -5.3179 -4.2328 -4.2328 4.1772 4.1772 4.7640 4.7640 5.0222 5.0222 9.5219 9.5219 10.6087 10.6087 11.5661 11.5662 11.8490 11.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 1909 PWs) bands (ev): -20.6325 -20.6325 -7.4097 -7.4097 -5.7400 -5.7400 -5.4022 -5.4022 -4.5545 -4.5545 4.6790 4.6790 4.9437 4.9437 5.2780 5.2780 8.4858 8.4858 11.0727 11.0727 11.3998 11.3998 12.2414 12.2415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 1920 PWs) bands (ev): -20.6312 -20.6312 -7.3987 -7.3987 -5.6247 -5.6247 -5.4196 -5.4196 -4.7515 -4.7515 4.9434 4.9434 5.0428 5.0428 5.3801 5.3801 8.0416 8.0416 11.5205 11.5205 11.6134 11.6134 11.9999 11.9999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 1916 PWs) bands (ev): -20.6334 -20.6334 -7.4345 -7.4345 -5.8671 -5.8671 -5.3472 -5.3472 -4.3453 -4.3453 4.3827 4.3827 4.8700 4.8700 4.9962 4.9962 9.0826 9.0826 11.1057 11.1057 11.7537 11.7537 11.9654 11.9654 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 1916 PWs) bands (ev): -20.6356 -20.6356 -7.4429 -7.4429 -5.9100 -5.9100 -5.3179 -5.3179 -4.2328 -4.2328 4.1772 4.1772 4.7640 4.7640 5.0222 5.0222 9.5219 9.5219 10.6087 10.6087 11.5662 11.5662 11.8490 11.8490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 1915 PWs) bands (ev): -20.6366 -20.6366 -7.4449 -7.4449 -5.9287 -5.9287 -5.3114 -5.3114 -4.1766 -4.1766 4.0603 4.0603 4.7135 4.7135 5.0731 5.0731 10.2722 10.2722 10.3615 10.3615 10.9434 10.9434 11.2290 11.2290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 1913 PWs) bands (ev): -20.6316 -20.6316 -7.4247 -7.4247 -5.8071 -5.8071 -5.4209 -5.4209 -4.4099 -4.4099 4.4539 4.4539 4.9896 4.9896 5.0429 5.0429 9.3754 9.3754 10.2609 10.2609 11.5571 11.5571 12.1276 12.1277 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.2280 ev ! total energy = -83.91882869 Ry Harris-Foulkes estimate = -83.91882870 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -5.65033135 Ry hartree contribution = 9.06586194 Ry xc contribution = -26.85507728 Ry ewald contribution = -60.47928200 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 7 iterations Writing output data file BaSe.save init_run : 0.41s CPU 0.47s WALL ( 1 calls) electrons : 10.76s CPU 11.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.28s CPU 0.31s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 9.09s CPU 9.44s WALL ( 8 calls) sum_band : 1.48s CPU 1.51s WALL ( 8 calls) v_of_rho : 0.01s CPU 0.02s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.01s CPU 0.02s WALL ( 8 calls) newd : 0.16s CPU 0.16s WALL ( 8 calls) mix_rho : 0.02s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 748 calls) cegterg : 8.78s CPU 9.08s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.37s CPU 0.39s WALL ( 352 calls) addusdens : 0.08s CPU 0.08s WALL ( 8 calls) Called by *egterg: h_psi : 4.89s CPU 5.11s WALL ( 1596 calls) s_psi : 0.17s CPU 0.15s WALL ( 1596 calls) g_psi : 0.01s CPU 0.01s WALL ( 1200 calls) cdiaghg : 3.33s CPU 3.43s WALL ( 1508 calls) cegterg:over : 0.19s CPU 0.21s WALL ( 1200 calls) cegterg:upda : 0.22s CPU 0.17s WALL ( 1200 calls) cegterg:last : 0.07s CPU 0.07s WALL ( 352 calls) cdiaghg:chol : 0.22s CPU 0.18s WALL ( 1508 calls) cdiaghg:inve : 0.05s CPU 0.04s WALL ( 1508 calls) cdiaghg:para : 0.23s CPU 0.25s WALL ( 3016 calls) Called by h_psi: h_psi:vloc : 4.54s CPU 4.73s WALL ( 1596 calls) h_psi:vnl : 0.35s CPU 0.37s WALL ( 1596 calls) add_vuspsi : 0.19s CPU 0.19s WALL ( 1596 calls) General routines calbec : 0.22s CPU 0.23s WALL ( 1948 calls) fft : 0.04s CPU 0.04s WALL ( 242 calls) ffts : 0.00s CPU 0.01s WALL ( 64 calls) fftw : 5.13s CPU 5.30s WALL ( 110840 calls) interpolate : 0.02s CPU 0.02s WALL ( 64 calls) Parallel routines fft_scatter : 2.66s CPU 2.84s WALL ( 111146 calls) PWSCF : 13.20s CPU 14.55s WALL This run was terminated on: 14: 2:18 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=