Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:50 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 56 56 16 1657 1657 251 Max 57 57 17 1660 1660 254 Sum 2017 2017 583 59679 59679 9089 bravais-lattice index = 14 lattice parameter (alat) = 8.4236 a.u. unit-cell volume = 422.6541 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.423645 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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 Ge 4.00 72.64000 Ge( 1.00) In 13.00 114.81800 In( 1.00) Li 3.00 6.94100 Li( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 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 inv. 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 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 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: 59679 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 434, 28) NL pseudopotentials 0.21 Mb ( 217, 62) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1659) G-vector shells 0.00 Mb ( 444) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 434, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.05 Mb ( 62, 2, 28) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 19.99176, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 4.3 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.55E-04, avg # of iterations = 2.3 total cpu time spent up to now is 14.9 secs total energy = -166.85355060 Ry Harris-Foulkes estimate = -166.89561753 Ry estimated scf accuracy < 0.06997774 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-04, avg # of iterations = 2.1 total cpu time spent up to now is 20.6 secs total energy = -166.86963718 Ry Harris-Foulkes estimate = -166.88435525 Ry estimated scf accuracy < 0.02452501 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 2.0 total cpu time spent up to now is 26.1 secs total energy = -166.87573966 Ry Harris-Foulkes estimate = -166.87592649 Ry estimated scf accuracy < 0.00068332 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-06, avg # of iterations = 3.8 total cpu time spent up to now is 32.7 secs total energy = -166.87586117 Ry Harris-Foulkes estimate = -166.87587828 Ry estimated scf accuracy < 0.00004478 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 2.0 total cpu time spent up to now is 38.0 secs total energy = -166.87586849 Ry Harris-Foulkes estimate = -166.87586834 Ry estimated scf accuracy < 0.00000088 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-09, avg # of iterations = 2.9 total cpu time spent up to now is 43.5 secs total energy = -166.87586881 Ry Harris-Foulkes estimate = -166.87586887 Ry estimated scf accuracy < 0.00000013 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.27E-10, avg # of iterations = 2.0 total cpu time spent up to now is 48.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -39.8938 -39.8938 -8.2184 -8.2184 -8.2184 -8.2184 -7.3960 -7.3960 -7.3568 -7.3568 -7.3568 -7.3568 -3.5621 -3.5621 6.9435 6.9435 7.1836 7.1836 7.4594 7.4594 7.4594 7.4594 8.7542 8.7542 9.0705 9.0705 9.0705 9.0705 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 0.0017 0.0017 0.0017 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7489 PWs) bands (ev): -39.8939 -39.8939 -8.2198 -8.2177 -8.2177 -8.2157 -7.3946 -7.3946 -7.3608 -7.3608 -7.3553 -7.3502 -3.3690 -3.3690 4.9891 4.9891 6.8536 6.8536 7.0400 7.0487 7.7665 7.7665 9.3849 9.3849 9.5940 9.5998 10.3054 10.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7450 PWs) bands (ev): -39.8938 -39.8938 -8.2190 -8.2166 -8.2166 -8.2139 -7.3916 -7.3916 -7.3697 -7.3697 -7.3466 -7.3402 -2.8273 -2.8273 2.8733 2.8733 6.3162 6.3162 6.5083 6.5171 7.5669 7.5669 9.7985 9.7985 9.9669 9.9740 11.9841 11.9841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7450 PWs) bands (ev): -39.8937 -39.8937 -8.2167 -8.2162 -8.2162 -8.2144 -7.3892 -7.3892 -7.3764 -7.3764 -7.3371 -7.3343 -2.1678 -2.1678 1.3843 1.3843 6.0254 6.0254 6.2245 6.2282 7.3994 7.3994 9.6696 9.6696 9.7964 9.7977 12.5267 12.5267 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 0.1245 0.1245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7489 PWs) bands (ev): -39.8939 -39.8939 -8.2198 -8.2177 -8.2177 -8.2157 -7.3946 -7.3946 -7.3608 -7.3608 -7.3553 -7.3502 -3.3690 -3.3690 4.9891 4.9891 6.8536 6.8536 7.0400 7.0487 7.7665 7.7665 9.3849 9.3849 9.5940 9.5998 10.3054 10.3054 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7499 PWs) bands (ev): -39.8939 -39.8939 -8.2208 -8.2208 -8.2141 -8.2141 -7.3954 -7.3954 -7.3574 -7.3574 -7.3545 -7.3545 -3.3039 -3.3039 5.0477 5.0477 6.2518 6.2518 6.3245 6.3245 8.5098 8.5098 9.1303 9.1303 10.2703 10.2703 10.3797 10.3797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7469 PWs) bands (ev): -39.8938 -39.8938 -8.2252 -8.2189 -8.2123 -8.2090 -7.4006 -7.3903 -7.3619 -7.3614 -7.3483 -7.3454 -2.8732 -2.8727 3.4078 3.4179 5.6245 5.6884 5.7760 5.7872 8.6075 8.6328 9.2774 9.3610 10.8070 10.8089 10.9852 10.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7446 PWs) bands (ev): -39.8937 -39.8937 -8.2286 -8.2181 -8.2107 -8.2041 -7.4058 -7.3846 -7.3669 -7.3664 -7.3390 -7.3381 -2.2100 -2.2085 1.7895 1.7939 5.0636 5.1138 5.5687 5.5761 8.3490 8.3531 9.8162 9.8268 10.7663 10.7690 11.6751 11.7306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7471 PWs) bands (ev): -39.8937 -39.8937 -8.2289 -8.2196 -8.2098 -8.2020 -7.4071 -7.3813 -7.3704 -7.3686 -7.3365 -7.3354 -1.9038 -1.8994 1.2268 1.2385 4.7249 4.7642 5.7681 5.7764 8.2221 8.2246 10.0173 10.0274 10.4187 10.4228 13.1924 13.2315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7456 PWs) bands (ev): -39.8937 -39.8937 -8.2258 -8.2214 -8.2104 -8.2050 -7.4039 -7.3816 -7.3717 -7.3657 -7.3418 -7.3393 -2.4413 -2.4408 2.2673 2.2686 4.7648 4.8043 6.2928 6.3045 8.2960 8.2994 10.1751 10.1913 10.3767 10.3841 11.9429 11.9624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7483 PWs) bands (ev): -39.8938 -39.8938 -8.2216 -8.2210 -8.2128 -8.2119 -7.3987 -7.3889 -7.3657 -7.3615 -7.3506 -7.3462 -3.0570 -3.0562 3.8731 3.8909 5.4156 5.4673 6.9185 6.9329 8.2894 8.2964 9.6356 9.6519 10.2684 10.3730 10.8534 10.9256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7450 PWs) bands (ev): -39.8938 -39.8938 -8.2190 -8.2166 -8.2166 -8.2139 -7.3916 -7.3916 -7.3697 -7.3697 -7.3466 -7.3402 -2.8273 -2.8273 2.8733 2.8733 6.3162 6.3162 6.5083 6.5171 7.5669 7.5669 9.7985 9.7985 9.9669 9.9740 11.9841 11.9841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7469 PWs) bands (ev): -39.8938 -39.8938 -8.2252 -8.2189 -8.2123 -8.2090 -7.4006 -7.3903 -7.3619 -7.3614 -7.3483 -7.3454 -2.8732 -2.8727 3.4078 3.4179 5.6245 5.6884 5.7760 5.7872 8.6075 8.6328 9.2774 9.3610 10.8070 10.8089 10.9852 10.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7471 PWs) bands (ev): -39.8937 -39.8937 -8.2252 -8.2252 -8.2059 -8.2059 -7.4000 -7.4000 -7.3547 -7.3547 -7.3448 -7.3448 -2.5647 -2.5647 3.0253 3.0253 5.0993 5.0993 5.1488 5.1488 8.0126 8.0126 8.6955 8.6955 12.2068 12.2068 12.3616 12.3616 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7445 PWs) bands (ev): -39.8937 -39.8937 -8.2328 -8.2216 -8.2043 -8.1995 -7.4127 -7.3918 -7.3574 -7.3512 -7.3419 -7.3360 -1.9854 -1.9827 1.9147 1.9173 4.3520 4.4038 4.8671 4.8740 8.0497 8.0713 9.0075 9.0184 12.2558 12.2935 12.6549 12.6682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7470 PWs) bands (ev): -39.8937 -39.8937 -8.2367 -8.2205 -8.2042 -8.1942 -7.4193 -7.3839 -7.3595 -7.3530 -7.3411 -7.3341 -1.5301 -1.5180 1.1980 1.2214 3.6583 3.7024 5.0360 5.0425 8.0816 8.0887 10.6903 10.7020 12.1257 12.2099 12.3188 12.3312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7482 PWs) bands (ev): -39.8937 -39.8937 -8.2339 -8.2215 -8.2065 -8.1953 -7.4154 -7.3792 -7.3647 -7.3612 -7.3387 -7.3377 -1.8436 -1.8366 1.5956 1.6126 3.6474 3.6882 5.5874 5.5964 8.2999 8.3036 11.4569 11.4939 11.6167 11.6167 11.9778 12.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7456 PWs) bands (ev): -39.8937 -39.8937 -8.2258 -8.2214 -8.2104 -8.2050 -7.4039 -7.3816 -7.3717 -7.3657 -7.3418 -7.3393 -2.4413 -2.4408 2.2673 2.2686 4.7648 4.8043 6.2928 6.3045 8.2960 8.2994 10.1751 10.1913 10.3767 10.3841 11.9429 11.9624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7450 PWs) bands (ev): -39.8937 -39.8937 -8.2167 -8.2162 -8.2162 -8.2144 -7.3892 -7.3892 -7.3764 -7.3764 -7.3371 -7.3343 -2.1678 -2.1678 1.3843 1.3843 6.0254 6.0254 6.2245 6.2282 7.3994 7.3994 9.6696 9.6696 9.7964 9.7977 12.5267 12.5267 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 0.1245 0.1245 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7446 PWs) bands (ev): -39.8937 -39.8937 -8.2286 -8.2181 -8.2107 -8.2041 -7.4058 -7.3846 -7.3669 -7.3664 -7.3390 -7.3381 -2.2100 -2.2085 1.7895 1.7939 5.0636 5.1138 5.5687 5.5761 8.3490 8.3531 9.8162 9.8268 10.7663 10.7690 11.6751 11.7306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7445 PWs) bands (ev): -39.8937 -39.8937 -8.2328 -8.2216 -8.2043 -8.1995 -7.4127 -7.3918 -7.3574 -7.3512 -7.3419 -7.3360 -1.9854 -1.9827 1.9147 1.9173 4.3520 4.4038 4.8671 4.8740 8.0497 8.0713 9.0075 9.0184 12.2558 12.2935 12.6549 12.6682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7456 PWs) bands (ev): -39.8937 -39.8937 -8.2290 -8.2290 -8.1993 -8.1993 -7.4058 -7.4058 -7.3528 -7.3528 -7.3317 -7.3317 -1.5650 -1.5650 1.3311 1.3311 4.4738 4.4738 4.5179 4.5179 7.4956 7.4956 8.1150 8.1150 14.2842 14.2842 14.4775 14.4775 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7450 PWs) bands (ev): -39.8936 -39.8936 -8.2362 -8.2229 -8.2006 -8.1953 -7.4183 -7.3928 -7.3552 -7.3482 -7.3372 -7.3294 -1.3064 -1.2949 1.0064 1.0250 3.8853 3.9287 4.5570 4.5628 7.7451 7.7735 8.7996 8.8024 14.1307 14.1955 14.3906 14.4351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7470 PWs) bands (ev): -39.8937 -39.8937 -8.2367 -8.2205 -8.2042 -8.1942 -7.4193 -7.3839 -7.3595 -7.3530 -7.3411 -7.3341 -1.5301 -1.5180 1.1980 1.2214 3.6583 3.7024 5.0360 5.0425 8.0816 8.0887 10.6903 10.7020 12.1257 12.2099 12.3187 12.3312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7471 PWs) bands (ev): -39.8937 -39.8937 -8.2289 -8.2196 -8.2098 -8.2020 -7.4071 -7.3813 -7.3704 -7.3686 -7.3365 -7.3354 -1.9038 -1.8994 1.2268 1.2385 4.7249 4.7642 5.7681 5.7764 8.2221 8.2246 10.0173 10.0274 10.4187 10.4228 13.1924 13.2315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7469 PWs) bands (ev): -39.8938 -39.8938 -8.2252 -8.2189 -8.2123 -8.2090 -7.4006 -7.3903 -7.3619 -7.3614 -7.3483 -7.3454 -2.8732 -2.8727 3.4078 3.4179 5.6245 5.6884 5.7760 5.7872 8.6075 8.6328 9.2774 9.3610 10.8070 10.8089 10.9852 10.9909 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7483 PWs) bands (ev): -39.8938 -39.8938 -8.2216 -8.2210 -8.2128 -8.2119 -7.3987 -7.3889 -7.3657 -7.3615 -7.3506 -7.3462 -3.0570 -3.0562 3.8731 3.8909 5.4156 5.4673 6.9185 6.9329 8.2894 8.2964 9.6356 9.6519 10.2684 10.3730 10.8534 10.9256 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7453 PWs) bands (ev): -39.8937 -39.8937 -8.2306 -8.2198 -8.2082 -8.2022 -7.4097 -7.3852 -7.3621 -7.3590 -7.3434 -7.3406 -2.3616 -2.3607 2.4501 2.4544 4.4174 4.4664 5.4892 5.5307 8.9877 9.0522 9.3115 9.4423 10.5968 10.6890 12.1561 12.2743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7455 PWs) bands (ev): -39.8937 -39.8937 -8.2356 -8.2193 -8.2057 -8.1963 -7.4177 -7.3785 -7.3642 -7.3585 -7.3396 -7.3363 -1.7505 -1.7427 1.4176 1.4342 3.9309 3.9785 5.0393 5.0716 8.9612 8.9767 9.9171 10.0259 11.2974 11.3798 12.4033 12.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7446 PWs) bands (ev): -39.8937 -39.8937 -8.2286 -8.2181 -8.2107 -8.2041 -7.4058 -7.3846 -7.3669 -7.3664 -7.3390 -7.3381 -2.2100 -2.2085 1.7895 1.7939 5.0636 5.1138 5.5687 5.5761 8.3490 8.3531 9.8162 9.8268 10.7663 10.7690 11.6751 11.7306 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7456 PWs) bands (ev): -39.8937 -39.8937 -8.2258 -8.2214 -8.2104 -8.2050 -7.4039 -7.3816 -7.3717 -7.3657 -7.3418 -7.3393 -2.4413 -2.4408 2.2673 2.2686 4.7648 4.8043 6.2928 6.3045 8.2960 8.2994 10.1751 10.1913 10.3767 10.3841 11.9430 11.9625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7453 PWs) bands (ev): -39.8937 -39.8937 -8.2306 -8.2198 -8.2082 -8.2022 -7.4097 -7.3852 -7.3621 -7.3590 -7.3434 -7.3406 -2.3616 -2.3607 2.4501 2.4544 4.4174 4.4664 5.4892 5.5307 8.9877 9.0522 9.3115 9.4423 10.5968 10.6890 12.1561 12.2743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7445 PWs) bands (ev): -39.8937 -39.8937 -8.2328 -8.2216 -8.2043 -8.1995 -7.4127 -7.3918 -7.3574 -7.3512 -7.3419 -7.3360 -1.9854 -1.9827 1.9147 1.9173 4.3520 4.4038 4.8671 4.8740 8.0497 8.0713 9.0075 9.0184 12.2558 12.2935 12.6549 12.6682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7448 PWs) bands (ev): -39.8936 -39.8936 -8.2379 -8.2201 -8.2014 -8.1956 -7.4216 -7.3851 -7.3565 -7.3477 -7.3428 -7.3323 -1.4787 -1.4677 1.2568 1.2745 3.9258 3.9977 4.3234 4.3456 8.7215 8.7997 8.9823 9.0223 11.9844 12.0905 13.8808 14.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7449 PWs) bands (ev): -39.8936 -39.8936 -8.2401 -8.2188 -8.2016 -8.1932 -7.4256 -7.3761 -7.3589 -7.3518 -7.3413 -7.3351 -1.3387 -1.3207 1.0965 1.1266 3.5189 3.5758 4.4114 4.4295 9.0283 9.0398 10.6347 10.6735 11.3259 11.4134 12.1944 12.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7455 PWs) bands (ev): -39.8937 -39.8937 -8.2356 -8.2193 -8.2057 -8.1963 -7.4177 -7.3785 -7.3642 -7.3585 -7.3396 -7.3363 -1.7505 -1.7427 1.4176 1.4342 3.9309 3.9785 5.0393 5.0716 8.9612 8.9767 9.9171 10.0259 11.2974 11.3798 12.4033 12.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7471 PWs) bands (ev): -39.8937 -39.8937 -8.2289 -8.2196 -8.2098 -8.2020 -7.4071 -7.3813 -7.3704 -7.3686 -7.3365 -7.3354 -1.9038 -1.8994 1.2268 1.2385 4.7249 4.7642 5.7681 5.7764 8.2221 8.2246 10.0173 10.0274 10.4187 10.4228 13.1924 13.2315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7455 PWs) bands (ev): -39.8937 -39.8937 -8.2356 -8.2193 -8.2057 -8.1963 -7.4177 -7.3785 -7.3642 -7.3585 -7.3396 -7.3363 -1.7505 -1.7427 1.4176 1.4342 3.9309 3.9785 5.0393 5.0716 8.9612 8.9767 9.9171 10.0259 11.2974 11.3798 12.4033 12.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7448 PWs) bands (ev): -39.8936 -39.8936 -8.2379 -8.2201 -8.2014 -8.1956 -7.4216 -7.3851 -7.3565 -7.3477 -7.3428 -7.3323 -1.4787 -1.4677 1.2568 1.2745 3.9258 3.9977 4.3234 4.3456 8.7215 8.7997 8.9823 9.0223 11.9844 12.0905 13.8808 14.0005 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7450 PWs) bands (ev): -39.8936 -39.8936 -8.2362 -8.2229 -8.2006 -8.1953 -7.4183 -7.3928 -7.3552 -7.3482 -7.3372 -7.3294 -1.3064 -1.2949 1.0064 1.0250 3.8853 3.9287 4.5570 4.5628 7.7451 7.7735 8.7996 8.8024 14.1307 14.1955 14.3906 14.4351 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7470 PWs) bands (ev): -39.8937 -39.8937 -8.2367 -8.2205 -8.2042 -8.1942 -7.4193 -7.3839 -7.3595 -7.3530 -7.3411 -7.3341 -1.5301 -1.5180 1.1980 1.2214 3.6583 3.7024 5.0360 5.0425 8.0816 8.0887 10.6903 10.7020 12.1257 12.2099 12.3188 12.3312 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7455 PWs) bands (ev): -39.8937 -39.8937 -8.2356 -8.2193 -8.2057 -8.1963 -7.4177 -7.3785 -7.3642 -7.3585 -7.3396 -7.3363 -1.7505 -1.7427 1.4176 1.4342 3.9309 3.9785 5.0393 5.0716 8.9612 8.9767 9.9171 10.0259 11.2974 11.3798 12.4033 12.5188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7482 PWs) bands (ev): -39.8937 -39.8937 -8.2339 -8.2215 -8.2065 -8.1953 -7.4154 -7.3792 -7.3647 -7.3612 -7.3387 -7.3377 -1.8436 -1.8366 1.5956 1.6126 3.6474 3.6882 5.5874 5.5964 8.2999 8.3036 11.4569 11.4939 11.6167 11.6167 11.9778 12.0570 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7449 PWs) bands (ev): -39.8936 -39.8936 -8.2401 -8.2188 -8.2016 -8.1932 -7.4256 -7.3761 -7.3589 -7.3518 -7.3413 -7.3351 -1.3387 -1.3207 1.0965 1.1266 3.5189 3.5758 4.4114 4.4295 9.0283 9.0398 10.6347 10.6735 11.3259 11.4134 12.1944 12.2373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.3729 ev ! total energy = -166.87586882 Ry Harris-Foulkes estimate = -166.87586882 Ry estimated scf accuracy < 7.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -62.17844950 Ry hartree contribution = 42.22304377 Ry xc contribution = -56.50448431 Ry ewald contribution = -90.41596106 Ry smearing contrib. (-TS) = -0.00001772 Ry convergence has been achieved in 7 iterations Writing output data file LiInGe.save init_run : 4.78s CPU 2.50s WALL ( 1 calls) electrons : 85.42s CPU 44.22s WALL ( 1 calls) Called by init_run: wfcinit : 3.93s CPU 2.02s WALL ( 1 calls) potinit : 0.09s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 70.38s CPU 36.31s WALL ( 8 calls) sum_band : 14.07s CPU 7.33s WALL ( 8 calls) v_of_rho : 0.09s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.08s CPU 0.04s WALL ( 8 calls) newd : 0.92s CPU 0.54s WALL ( 8 calls) mix_rho : 0.04s CPU 0.03s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.15s WALL ( 748 calls) cegterg : 68.21s CPU 35.19s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.38s CPU 0.70s WALL ( 352 calls) addusdens : 0.50s CPU 0.33s WALL ( 8 calls) Called by *egterg: h_psi : 55.99s CPU 29.00s WALL ( 1307 calls) s_psi : 1.14s CPU 0.56s WALL ( 1307 calls) g_psi : 0.11s CPU 0.04s WALL ( 911 calls) cdiaghg : 9.80s CPU 4.99s WALL ( 1219 calls) cegterg:over : 1.40s CPU 0.72s WALL ( 911 calls) cegterg:upda : 1.42s CPU 0.75s WALL ( 911 calls) cegterg:last : 0.48s CPU 0.25s WALL ( 352 calls) cdiaghg:chol : 0.61s CPU 0.31s WALL ( 1219 calls) cdiaghg:inve : 0.09s CPU 0.06s WALL ( 1219 calls) cdiaghg:para : 0.67s CPU 0.33s WALL ( 2438 calls) Called by h_psi: h_psi:vloc : 53.32s CPU 27.62s WALL ( 1307 calls) h_psi:vnl : 2.56s CPU 1.34s WALL ( 1307 calls) add_vuspsi : 1.33s CPU 0.70s WALL ( 1307 calls) General routines calbec : 1.69s CPU 0.82s WALL ( 1659 calls) fft : 0.24s CPU 0.13s WALL ( 154 calls) fftw : 61.20s CPU 31.86s WALL ( 126976 calls) Parallel routines fft_scatter : 24.30s CPU 12.42s WALL ( 127130 calls) PWSCF : 1m33.68s CPU 0m51.63s WALL This run was terminated on: 4: 0:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=