Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0:12 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 file Sn.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 62 62 17 1968 1968 295 Max 63 63 19 1973 1973 297 Sum 2245 2245 649 70913 70913 10657 bravais-lattice index = 14 lattice parameter (alat) = 8.9207 a.u. unit-cell volume = 501.9789 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 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)= 8.920725 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 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. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 In 13.00 114.81800 In( 1.00) Sn 14.00 118.71000 Sn( 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: 70913 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 504, 38) NL pseudopotentials 0.32 Mb ( 252, 82) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 1969) G-vector shells 0.00 Mb ( 493) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.17 Mb ( 504, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 82, 2, 38) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 29.99137, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 5.8 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 = 7.34E-05, avg # of iterations = 4.7 total cpu time spent up to now is 23.6 secs total energy = -317.99958123 Ry Harris-Foulkes estimate = -318.00786049 Ry estimated scf accuracy < 0.02354123 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-05, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -318.00252722 Ry Harris-Foulkes estimate = -318.00440966 Ry estimated scf accuracy < 0.00377728 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.0 total cpu time spent up to now is 39.1 secs total energy = -318.00350677 Ry Harris-Foulkes estimate = -318.00369625 Ry estimated scf accuracy < 0.00048893 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-06, avg # of iterations = 2.7 total cpu time spent up to now is 47.3 secs total energy = -318.00361018 Ry Harris-Foulkes estimate = -318.00362477 Ry estimated scf accuracy < 0.00003107 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-07, avg # of iterations = 2.0 total cpu time spent up to now is 55.0 secs total energy = -318.00361820 Ry Harris-Foulkes estimate = -318.00361767 Ry estimated scf accuracy < 0.00000095 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 63.5 secs total energy = -318.00361847 Ry Harris-Foulkes estimate = -318.00361848 Ry estimated scf accuracy < 0.00000002 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-11, avg # of iterations = 3.0 total cpu time spent up to now is 72.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -39.5007 -39.5007 -14.0590 -14.0590 -14.0590 -14.0590 -13.0332 -13.0332 -13.0218 -13.0218 -13.0218 -13.0218 -7.3574 -7.3574 -7.3574 -7.3574 -6.5439 -6.5439 -6.4901 -6.4901 -6.4901 -6.4901 -1.8212 -1.8212 7.8956 7.8956 7.9630 7.9630 8.5326 8.5326 8.5326 8.5326 9.5036 9.5036 9.8470 9.8470 9.8470 9.8470 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 0.9999 0.9999 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 0.1750 ( 8894 PWs) bands (ev): -39.5007 -39.5007 -14.0594 -14.0587 -14.0587 -14.0585 -13.0329 -13.0329 -13.0220 -13.0218 -13.0218 -13.0205 -7.3596 -7.3566 -7.3566 -7.3539 -6.5420 -6.5420 -6.4925 -6.4925 -6.4902 -6.4848 -1.6375 -1.6375 6.0167 6.0167 7.7524 7.7524 8.1160 8.1193 8.5579 8.5579 10.0525 10.0525 10.2819 10.2894 11.0506 11.0506 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 0.1384 0.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 8874 PWs) bands (ev): -39.5007 -39.5007 -14.0593 -14.0582 -14.0579 -14.0579 -13.0324 -13.0324 -13.0217 -13.0217 -13.0209 -13.0191 -7.3589 -7.3548 -7.3548 -7.3517 -6.5374 -6.5374 -6.4978 -6.4978 -6.4848 -6.4780 -1.1158 -1.1158 3.9912 3.9912 7.2422 7.2422 7.6015 7.6040 8.2137 8.2137 10.2506 10.2506 10.4103 10.4162 12.7793 12.7793 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 8832 PWs) bands (ev): -39.5007 -39.5007 -14.0588 -14.0583 -14.0573 -14.0573 -13.0319 -13.0319 -13.0216 -13.0216 -13.0193 -13.0185 -7.3558 -7.3534 -7.3534 -7.3527 -6.5333 -6.5333 -6.5024 -6.5024 -6.4780 -6.4750 -0.4546 -0.4546 2.5404 2.5404 6.9628 6.9628 7.3267 7.3276 7.9822 7.9822 10.0656 10.0656 10.1668 10.1685 12.7725 12.7725 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8894 PWs) bands (ev): -39.5007 -39.5007 -14.0594 -14.0587 -14.0587 -14.0585 -13.0329 -13.0329 -13.0220 -13.0218 -13.0218 -13.0205 -7.3596 -7.3566 -7.3566 -7.3539 -6.5420 -6.5420 -6.4925 -6.4925 -6.4902 -6.4848 -1.6375 -1.6375 6.0167 6.0167 7.7524 7.7524 8.1160 8.1193 8.5579 8.5579 10.0525 10.0525 10.2819 10.2894 11.0506 11.0506 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 0.1384 0.1124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8897 PWs) bands (ev): -39.5007 -39.5007 -14.0591 -14.0591 -14.0584 -14.0584 -13.0329 -13.0329 -13.0220 -13.0220 -13.0208 -13.0208 -7.3597 -7.3597 -7.3531 -7.3531 -6.5417 -6.5417 -6.4917 -6.4917 -6.4878 -6.4878 -1.5747 -1.5747 6.0542 6.0542 7.1930 7.1930 7.3382 7.3382 9.1609 9.1609 10.0072 10.0072 11.0289 11.0289 11.1056 11.1056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8899 PWs) bands (ev): -39.5007 -39.5007 -14.0592 -14.0584 -14.0579 -14.0578 -13.0326 -13.0323 -13.0217 -13.0216 -13.0205 -13.0194 -7.3629 -7.3572 -7.3521 -7.3479 -6.5428 -6.5348 -6.4955 -6.4926 -6.4866 -6.4813 -1.1581 -1.1578 4.4762 4.4901 6.5615 6.6034 6.7934 6.8122 9.2846 9.3263 9.9044 9.9983 11.2721 11.3309 11.5318 11.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8887 PWs) bands (ev): -39.5007 -39.5007 -14.0589 -14.0582 -14.0575 -14.0571 -13.0322 -13.0316 -13.0216 -13.0212 -13.0193 -13.0185 -7.3648 -7.3561 -7.3506 -7.3431 -6.5442 -6.5256 -6.5008 -6.4970 -6.4797 -6.4767 -0.4955 -0.4946 2.9033 2.9192 6.0086 6.0384 6.5936 6.6009 9.0235 9.0401 10.2357 10.2858 11.1375 11.1402 12.2057 12.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8841 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0584 -14.0573 -14.0567 -13.0321 -13.0313 -13.0216 -13.0212 -13.0188 -13.0184 -7.3647 -7.3579 -7.3489 -7.3414 -6.5448 -6.5211 -6.5043 -6.4984 -6.4768 -6.4758 -0.1700 -0.1671 2.3388 2.3584 5.6895 5.7177 6.7930 6.7960 8.8549 8.8552 10.4915 10.5169 10.7177 10.7230 13.4788 13.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8875 PWs) bands (ev): -39.5007 -39.5007 -14.0591 -14.0583 -14.0576 -14.0573 -13.0323 -13.0318 -13.0215 -13.0214 -13.0200 -13.0186 -7.3624 -7.3603 -7.3487 -7.3448 -6.5443 -6.5268 -6.5012 -6.4963 -6.4816 -6.4770 -0.7331 -0.7329 3.3785 3.3993 5.7377 5.7717 7.3240 7.3253 8.9267 8.9394 10.4396 10.4464 10.8889 10.8899 12.5930 12.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8873 PWs) bands (ev): -39.5007 -39.5007 -14.0594 -14.0584 -14.0582 -14.0581 -13.0327 -13.0325 -13.0219 -13.0215 -13.0212 -13.0196 -7.3610 -7.3588 -7.3517 -7.3508 -6.5432 -6.5358 -6.4961 -6.4931 -6.4876 -6.4815 -1.3377 -1.3373 4.9434 4.9677 6.3721 6.4163 7.9654 7.9672 9.0119 9.0410 10.0609 10.0656 10.8302 10.8725 11.6622 11.6943 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8874 PWs) bands (ev): -39.5007 -39.5007 -14.0593 -14.0582 -14.0579 -14.0579 -13.0324 -13.0324 -13.0217 -13.0217 -13.0209 -13.0191 -7.3589 -7.3548 -7.3548 -7.3517 -6.5374 -6.5374 -6.4978 -6.4978 -6.4848 -6.4780 -1.1158 -1.1158 3.9912 3.9912 7.2422 7.2422 7.6015 7.6040 8.2137 8.2137 10.2506 10.2506 10.4103 10.4162 12.7793 12.7793 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8899 PWs) bands (ev): -39.5007 -39.5007 -14.0592 -14.0584 -14.0579 -14.0578 -13.0326 -13.0323 -13.0217 -13.0216 -13.0205 -13.0194 -7.3629 -7.3572 -7.3521 -7.3479 -6.5428 -6.5348 -6.4955 -6.4926 -6.4866 -6.4813 -1.1581 -1.1578 4.4762 4.4901 6.5615 6.6034 6.7934 6.8122 9.2846 9.3263 9.9044 9.9983 11.2721 11.3309 11.5318 11.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8884 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0586 -14.0576 -14.0576 -13.0322 -13.0322 -13.0214 -13.0214 -13.0193 -13.0193 -7.3621 -7.3621 -7.3463 -7.3463 -6.5389 -6.5389 -6.4888 -6.4888 -6.4859 -6.4859 -0.8481 -0.8481 4.0320 4.0320 6.1132 6.1132 6.1896 6.1896 8.5439 8.5439 9.5680 9.5680 12.6262 12.6262 12.8992 12.8992 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8853 PWs) bands (ev): -39.5007 -39.5007 -14.0585 -14.0581 -14.0574 -14.0569 -13.0322 -13.0315 -13.0215 -13.0206 -13.0186 -13.0185 -7.3678 -7.3590 -7.3458 -7.3397 -6.5465 -6.5282 -6.4918 -6.4909 -6.4812 -6.4803 -0.2448 -0.2431 2.9063 2.9264 5.3935 5.4258 5.9115 5.9201 8.6800 8.7037 9.7232 9.7754 12.5562 12.5774 12.9283 12.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8846 PWs) bands (ev): -39.5007 -39.5007 -14.0583 -14.0583 -14.0573 -14.0563 -13.0322 -13.0309 -13.0217 -13.0201 -13.0189 -13.0179 -7.3711 -7.3586 -7.3453 -7.3344 -6.5516 -6.5179 -6.4984 -6.4935 -6.4783 -6.4761 0.2800 0.2906 2.1462 2.1874 4.7188 4.7581 6.0752 6.0786 8.7173 8.7234 11.3017 11.3758 12.2781 12.2891 12.5313 12.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8870 PWs) bands (ev): -39.5007 -39.5007 -14.0587 -14.0583 -14.0573 -14.0565 -13.0323 -13.0311 -13.0216 -13.0207 -13.0192 -13.0180 -7.3692 -7.3601 -7.3461 -7.3359 -6.5504 -6.5163 -6.5037 -6.4947 -6.4783 -6.4761 -0.1039 -0.0991 2.6381 2.6802 4.6866 4.7331 6.6139 6.6156 8.9001 8.9041 11.4836 11.5060 12.1427 12.2036 12.4058 12.4667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8875 PWs) bands (ev): -39.5007 -39.5007 -14.0591 -14.0583 -14.0576 -14.0573 -13.0323 -13.0318 -13.0215 -13.0214 -13.0200 -13.0186 -7.3624 -7.3603 -7.3487 -7.3448 -6.5443 -6.5268 -6.5012 -6.4963 -6.4816 -6.4770 -0.7331 -0.7329 3.3785 3.3993 5.7377 5.7717 7.3240 7.3253 8.9267 8.9394 10.4396 10.4464 10.8889 10.8899 12.5930 12.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8832 PWs) bands (ev): -39.5007 -39.5007 -14.0588 -14.0583 -14.0573 -14.0573 -13.0319 -13.0319 -13.0216 -13.0216 -13.0193 -13.0185 -7.3558 -7.3534 -7.3534 -7.3527 -6.5333 -6.5333 -6.5024 -6.5024 -6.4780 -6.4750 -0.4546 -0.4546 2.5404 2.5404 6.9628 6.9628 7.3267 7.3276 7.9822 7.9822 10.0656 10.0656 10.1668 10.1685 12.7725 12.7725 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 0.9997 0.9997 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8887 PWs) bands (ev): -39.5007 -39.5007 -14.0589 -14.0582 -14.0575 -14.0571 -13.0322 -13.0316 -13.0216 -13.0212 -13.0193 -13.0185 -7.3648 -7.3561 -7.3506 -7.3431 -6.5442 -6.5256 -6.5008 -6.4970 -6.4797 -6.4767 -0.4955 -0.4946 2.9033 2.9192 6.0086 6.0385 6.5936 6.6009 9.0235 9.0401 10.2357 10.2858 11.1375 11.1402 12.2057 12.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8853 PWs) bands (ev): -39.5007 -39.5007 -14.0585 -14.0581 -14.0574 -14.0569 -13.0322 -13.0315 -13.0215 -13.0206 -13.0186 -13.0185 -7.3678 -7.3590 -7.3458 -7.3397 -6.5465 -6.5282 -6.4918 -6.4909 -6.4812 -6.4803 -0.2448 -0.2431 2.9063 2.9264 5.3935 5.4258 5.9115 5.9201 8.6800 8.7037 9.7232 9.7754 12.5562 12.5774 12.9283 12.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8876 PWs) bands (ev): -39.5007 -39.5007 -14.0579 -14.0579 -14.0571 -14.0571 -13.0317 -13.0317 -13.0209 -13.0209 -13.0180 -13.0180 -7.3639 -7.3639 -7.3411 -7.3411 -6.5386 -6.5386 -6.4866 -6.4866 -6.4814 -6.4814 0.2701 0.2701 2.2044 2.2044 5.5297 5.5297 5.5821 5.5821 8.3105 8.3105 8.7445 8.7445 14.2325 14.2325 14.5295 14.5295 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8844 PWs) bands (ev): -39.5007 -39.5007 -14.0580 -14.0579 -14.0573 -14.0564 -13.0321 -13.0311 -13.0215 -13.0200 -13.0186 -13.0175 -7.3699 -7.3598 -7.3430 -7.3361 -6.5489 -6.5263 -6.4899 -6.4878 -6.4822 -6.4766 0.6556 0.6722 1.7457 1.7809 4.9793 5.0085 5.6161 5.6226 8.4689 8.4874 9.4453 9.4839 13.8777 13.9202 14.1967 14.2517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8846 PWs) bands (ev): -39.5007 -39.5007 -14.0583 -14.0583 -14.0573 -14.0563 -13.0322 -13.0309 -13.0217 -13.0201 -13.0189 -13.0179 -7.3711 -7.3586 -7.3453 -7.3344 -6.5516 -6.5179 -6.4984 -6.4935 -6.4783 -6.4761 0.2800 0.2906 2.1462 2.1874 4.7188 4.7581 6.0752 6.0786 8.7173 8.7234 11.3017 11.3758 12.2781 12.2891 12.5313 12.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8841 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0584 -14.0573 -14.0567 -13.0321 -13.0313 -13.0216 -13.0212 -13.0188 -13.0184 -7.3647 -7.3579 -7.3489 -7.3414 -6.5448 -6.5211 -6.5043 -6.4984 -6.4768 -6.4758 -0.1700 -0.1671 2.3388 2.3584 5.6895 5.7177 6.7930 6.7960 8.8549 8.8552 10.4915 10.5169 10.7177 10.7230 13.4789 13.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8899 PWs) bands (ev): -39.5007 -39.5007 -14.0592 -14.0584 -14.0579 -14.0578 -13.0326 -13.0323 -13.0217 -13.0216 -13.0205 -13.0194 -7.3629 -7.3572 -7.3521 -7.3479 -6.5428 -6.5348 -6.4955 -6.4926 -6.4866 -6.4813 -1.1581 -1.1578 4.4762 4.4901 6.5615 6.6034 6.7934 6.8122 9.2846 9.3263 9.9044 9.9983 11.2721 11.3309 11.5318 11.5391 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8873 PWs) bands (ev): -39.5007 -39.5007 -14.0594 -14.0584 -14.0582 -14.0581 -13.0327 -13.0325 -13.0219 -13.0215 -13.0212 -13.0196 -7.3610 -7.3588 -7.3517 -7.3508 -6.5432 -6.5358 -6.4961 -6.4931 -6.4876 -6.4815 -1.3377 -1.3373 4.9434 4.9677 6.3721 6.4163 7.9654 7.9672 9.0119 9.0410 10.0609 10.0656 10.8302 10.8725 11.6622 11.6943 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8856 PWs) bands (ev): -39.5007 -39.5007 -14.0589 -14.0582 -14.0575 -14.0571 -13.0324 -13.0316 -13.0216 -13.0211 -13.0195 -13.0187 -7.3664 -7.3588 -7.3476 -7.3423 -6.5467 -6.5266 -6.4974 -6.4930 -6.4821 -6.4793 -0.6481 -0.6477 3.5059 3.5339 5.4250 5.4714 6.5053 6.5232 9.5150 9.6264 9.9949 10.1777 11.0259 11.0795 12.5488 12.6937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8849 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0582 -14.0573 -14.0564 -13.0323 -13.0310 -13.0217 -13.0205 -13.0187 -13.0183 -7.3701 -7.3588 -7.3454 -7.3365 -6.5509 -6.5165 -6.5019 -6.4944 -6.4782 -6.4764 0.0058 0.0114 2.4441 2.4798 4.9545 4.9999 6.0803 6.0890 9.5559 9.6070 10.3957 10.4914 11.7025 11.8162 12.7702 12.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8887 PWs) bands (ev): -39.5007 -39.5007 -14.0589 -14.0582 -14.0575 -14.0571 -13.0322 -13.0316 -13.0216 -13.0212 -13.0193 -13.0185 -7.3648 -7.3561 -7.3506 -7.3431 -6.5442 -6.5256 -6.5008 -6.4970 -6.4797 -6.4767 -0.4955 -0.4946 2.9033 2.9192 6.0086 6.0384 6.5936 6.6009 9.0235 9.0401 10.2357 10.2858 11.1375 11.1402 12.2057 12.2154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8875 PWs) bands (ev): -39.5007 -39.5007 -14.0591 -14.0583 -14.0576 -14.0573 -13.0323 -13.0318 -13.0215 -13.0214 -13.0200 -13.0186 -7.3624 -7.3603 -7.3487 -7.3448 -6.5443 -6.5268 -6.5012 -6.4963 -6.4816 -6.4770 -0.7331 -0.7329 3.3785 3.3993 5.7377 5.7717 7.3240 7.3253 8.9267 8.9394 10.4396 10.4464 10.8889 10.8899 12.5930 12.6143 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8856 PWs) bands (ev): -39.5007 -39.5007 -14.0589 -14.0582 -14.0575 -14.0571 -13.0324 -13.0316 -13.0216 -13.0211 -13.0195 -13.0187 -7.3664 -7.3588 -7.3476 -7.3423 -6.5467 -6.5266 -6.4974 -6.4930 -6.4821 -6.4793 -0.6481 -0.6477 3.5059 3.5339 5.4250 5.4714 6.5053 6.5232 9.5150 9.6264 9.9949 10.1777 11.0259 11.0795 12.5488 12.6937 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8853 PWs) bands (ev): -39.5007 -39.5007 -14.0585 -14.0581 -14.0574 -14.0569 -13.0322 -13.0315 -13.0215 -13.0206 -13.0186 -13.0185 -7.3678 -7.3590 -7.3458 -7.3397 -6.5465 -6.5282 -6.4918 -6.4909 -6.4812 -6.4803 -0.2448 -0.2431 2.9063 2.9264 5.3935 5.4258 5.9115 5.9201 8.6800 8.7037 9.7232 9.7754 12.5562 12.5774 12.9283 12.9302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8860 PWs) bands (ev): -39.5007 -39.5007 -14.0583 -14.0580 -14.0573 -14.0563 -13.0323 -13.0309 -13.0217 -13.0199 -13.0187 -13.0179 -7.3714 -7.3591 -7.3427 -7.3359 -6.5518 -6.5207 -6.4929 -6.4911 -6.4808 -6.4766 0.3616 0.3719 2.1304 2.1668 5.0003 5.0697 5.3800 5.4166 9.2348 9.3139 9.7647 9.8707 12.2436 12.2630 14.0349 14.1588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8868 PWs) bands (ev): -39.5007 -39.5007 -14.0585 -14.0580 -14.0573 -14.0561 -13.0324 -13.0306 -13.0218 -13.0196 -13.0188 -13.0179 -7.3735 -7.3591 -7.3423 -7.3333 -6.5551 -6.5116 -6.5004 -6.4924 -6.4790 -6.4755 0.5466 0.5673 1.9287 1.9853 4.6093 4.6676 5.4676 5.4842 9.5922 9.6255 11.2155 11.3148 11.7381 11.8343 12.3874 12.4484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8849 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0582 -14.0573 -14.0564 -13.0323 -13.0310 -13.0217 -13.0205 -13.0187 -13.0183 -7.3701 -7.3588 -7.3454 -7.3365 -6.5509 -6.5165 -6.5019 -6.4944 -6.4782 -6.4764 0.0058 0.0114 2.4441 2.4798 4.9545 4.9999 6.0803 6.0890 9.5559 9.6070 10.3957 10.4914 11.7025 11.8162 12.7702 12.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8841 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0584 -14.0573 -14.0567 -13.0321 -13.0313 -13.0216 -13.0212 -13.0188 -13.0184 -7.3647 -7.3579 -7.3489 -7.3414 -6.5448 -6.5211 -6.5043 -6.4984 -6.4768 -6.4758 -0.1700 -0.1671 2.3388 2.3584 5.6895 5.7177 6.7930 6.7960 8.8549 8.8552 10.4915 10.5169 10.7177 10.7230 13.4788 13.5030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8849 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0582 -14.0573 -14.0564 -13.0323 -13.0310 -13.0217 -13.0205 -13.0187 -13.0183 -7.3701 -7.3588 -7.3454 -7.3365 -6.5509 -6.5165 -6.5019 -6.4944 -6.4782 -6.4764 0.0058 0.0114 2.4441 2.4798 4.9545 4.9999 6.0803 6.0890 9.5559 9.6070 10.3957 10.4914 11.7025 11.8162 12.7702 12.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8860 PWs) bands (ev): -39.5007 -39.5007 -14.0583 -14.0580 -14.0573 -14.0563 -13.0323 -13.0309 -13.0217 -13.0199 -13.0187 -13.0179 -7.3714 -7.3591 -7.3427 -7.3359 -6.5518 -6.5207 -6.4929 -6.4911 -6.4808 -6.4766 0.3616 0.3719 2.1304 2.1668 5.0003 5.0697 5.3800 5.4166 9.2348 9.3139 9.7647 9.8707 12.2436 12.2630 14.0349 14.1587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8844 PWs) bands (ev): -39.5007 -39.5007 -14.0580 -14.0579 -14.0573 -14.0564 -13.0321 -13.0311 -13.0215 -13.0200 -13.0186 -13.0175 -7.3699 -7.3598 -7.3430 -7.3361 -6.5489 -6.5263 -6.4899 -6.4878 -6.4822 -6.4766 0.6556 0.6722 1.7457 1.7809 4.9793 5.0085 5.6161 5.6226 8.4689 8.4874 9.4453 9.4839 13.8777 13.9202 14.1967 14.2517 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8846 PWs) bands (ev): -39.5007 -39.5007 -14.0583 -14.0583 -14.0573 -14.0563 -13.0322 -13.0309 -13.0217 -13.0201 -13.0189 -13.0179 -7.3711 -7.3586 -7.3453 -7.3344 -6.5516 -6.5179 -6.4984 -6.4935 -6.4783 -6.4761 0.2800 0.2906 2.1462 2.1874 4.7188 4.7581 6.0752 6.0786 8.7173 8.7234 11.3017 11.3758 12.2781 12.2891 12.5313 12.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8849 PWs) bands (ev): -39.5007 -39.5007 -14.0586 -14.0582 -14.0573 -14.0564 -13.0323 -13.0310 -13.0217 -13.0205 -13.0187 -13.0183 -7.3701 -7.3588 -7.3454 -7.3365 -6.5509 -6.5165 -6.5019 -6.4944 -6.4782 -6.4764 0.0058 0.0114 2.4441 2.4798 4.9545 4.9999 6.0803 6.0890 9.5559 9.6070 10.3957 10.4914 11.7025 11.8162 12.7702 12.8543 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8870 PWs) bands (ev): -39.5007 -39.5007 -14.0587 -14.0583 -14.0573 -14.0565 -13.0323 -13.0311 -13.0216 -13.0207 -13.0192 -13.0180 -7.3692 -7.3601 -7.3461 -7.3359 -6.5504 -6.5163 -6.5037 -6.4947 -6.4783 -6.4761 -0.1039 -0.0991 2.6381 2.6802 4.6866 4.7331 6.6139 6.6156 8.9001 8.9041 11.4836 11.5060 12.1427 12.2036 12.4058 12.4667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8868 PWs) bands (ev): -39.5007 -39.5007 -14.0585 -14.0580 -14.0573 -14.0561 -13.0324 -13.0306 -13.0218 -13.0196 -13.0188 -13.0179 -7.3735 -7.3591 -7.3423 -7.3333 -6.5551 -6.5116 -6.5004 -6.4924 -6.4790 -6.4755 0.5466 0.5673 1.9287 1.9853 4.6093 4.6676 5.4676 5.4842 9.5922 9.6255 11.2155 11.3148 11.7381 11.8343 12.3874 12.4484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0911 ev ! total energy = -318.00361848 Ry Harris-Foulkes estimate = -318.00361848 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -134.53911520 Ry hartree contribution = 85.73631917 Ry xc contribution = -97.92907838 Ry ewald contribution = -171.27172623 Ry smearing contrib. (-TS) = -0.00001785 Ry convergence has been achieved in 7 iterations Writing output data file LiInSn.save init_run : 6.37s CPU 3.35s WALL ( 1 calls) electrons : 128.68s CPU 66.69s WALL ( 1 calls) Called by init_run: wfcinit : 5.23s CPU 2.71s WALL ( 1 calls) potinit : 0.10s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 106.46s CPU 55.04s WALL ( 8 calls) sum_band : 20.49s CPU 10.70s WALL ( 8 calls) v_of_rho : 0.13s CPU 0.06s WALL ( 8 calls) v_h : 0.01s CPU 0.00s WALL ( 8 calls) v_xc : 0.12s CPU 0.06s WALL ( 8 calls) newd : 1.72s CPU 0.94s WALL ( 8 calls) mix_rho : 0.10s CPU 0.05s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.44s CPU 0.24s WALL ( 748 calls) cegterg : 102.25s CPU 52.89s WALL ( 352 calls) Called by sum_band: sum_band:bec : 2.55s CPU 1.29s WALL ( 352 calls) addusdens : 0.86s CPU 0.57s WALL ( 8 calls) Called by *egterg: h_psi : 79.73s CPU 41.44s WALL ( 1411 calls) s_psi : 2.33s CPU 1.18s WALL ( 1411 calls) g_psi : 0.13s CPU 0.07s WALL ( 1015 calls) cdiaghg : 15.58s CPU 7.94s WALL ( 1323 calls) cegterg:over : 2.82s CPU 1.46s WALL ( 1015 calls) cegterg:upda : 2.78s CPU 1.42s WALL ( 1015 calls) cegterg:last : 0.80s CPU 0.42s WALL ( 352 calls) cdiaghg:chol : 0.89s CPU 0.46s WALL ( 1323 calls) cdiaghg:inve : 0.34s CPU 0.18s WALL ( 1323 calls) cdiaghg:para : 0.96s CPU 0.43s WALL ( 2646 calls) Called by h_psi: h_psi:vloc : 74.21s CPU 38.56s WALL ( 1411 calls) h_psi:vnl : 5.31s CPU 2.77s WALL ( 1411 calls) add_vuspsi : 2.85s CPU 1.49s WALL ( 1411 calls) General routines calbec : 3.24s CPU 1.68s WALL ( 1763 calls) fft : 0.38s CPU 0.20s WALL ( 154 calls) fftw : 85.46s CPU 44.38s WALL ( 173852 calls) Parallel routines fft_scatter : 40.03s CPU 20.60s WALL ( 174006 calls) PWSCF : 2m20.14s CPU 1m16.19s WALL This run was terminated on: 4: 1:28 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=