Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:59 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 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 55 55 15 1626 1626 242 Max 56 56 16 1632 1632 246 Sum 1981 1981 559 58623 58623 8801 bravais-lattice index = 14 lattice parameter (alat) = 8.3675 a.u. unit-cell volume = 414.2626 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 24.00 number of Kohn-Sham states= 32 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)= 8.367523 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 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 Ge 4.00 72.64000 Ge( 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: 58623 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 422, 32) NL pseudopotentials 0.24 Mb ( 211, 76) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.01 Mb ( 1627) G-vector shells 0.00 Mb ( 420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.82 Mb ( 422, 128) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.07 Mb ( 76, 2, 32) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 23.98899, renormalised to 24.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 4.8 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 = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.22E-05, avg # of iterations = 5.4 total cpu time spent up to now is 19.2 secs total energy = -204.40256314 Ry Harris-Foulkes estimate = -204.41854537 Ry estimated scf accuracy < 0.02274052 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.48E-05, avg # of iterations = 2.0 total cpu time spent up to now is 25.6 secs total energy = -204.40778904 Ry Harris-Foulkes estimate = -204.41154037 Ry estimated scf accuracy < 0.00606774 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-05, avg # of iterations = 2.1 total cpu time spent up to now is 31.9 secs total energy = -204.40929228 Ry Harris-Foulkes estimate = -204.40940385 Ry estimated scf accuracy < 0.00024525 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-06, avg # of iterations = 2.7 total cpu time spent up to now is 37.9 secs total energy = -204.40933687 Ry Harris-Foulkes estimate = -204.40934369 Ry estimated scf accuracy < 0.00001462 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.09E-08, avg # of iterations = 2.0 total cpu time spent up to now is 43.8 secs total energy = -204.40934026 Ry Harris-Foulkes estimate = -204.40934030 Ry estimated scf accuracy < 0.00000026 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.6 total cpu time spent up to now is 50.5 secs total energy = -204.40934033 Ry Harris-Foulkes estimate = -204.40934036 Ry estimated scf accuracy < 0.00000004 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 56.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7391 PWs) bands (ev): -37.5033 -37.5033 -37.3670 -37.3670 -13.0089 -13.0089 -13.0089 -13.0089 -12.0009 -12.0009 -11.9695 -11.9695 -11.9695 -11.9695 -2.8671 -2.8671 7.3545 7.3545 7.9492 7.9492 8.3169 8.3169 8.3169 8.3169 9.0997 9.0997 9.4207 9.4207 9.4207 9.4207 13.0112 13.0119 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 0.0126 0.0126 0.0126 0.0126 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 7351 PWs) bands (ev): -37.5027 -37.5027 -37.3675 -37.3675 -13.0090 -13.0081 -13.0077 -13.0077 -11.9994 -11.9994 -11.9702 -11.9702 -11.9683 -11.9672 -2.6789 -2.6789 5.4691 5.4691 7.5458 7.5458 7.7898 7.7939 8.1443 8.1443 9.8138 9.8138 10.0340 10.0408 11.0849 11.0849 12.4838 12.4893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 7324 PWs) bands (ev): -37.5012 -37.5012 -37.3688 -37.3688 -13.0084 -13.0072 -13.0049 -13.0049 -11.9959 -11.9959 -11.9719 -11.9719 -11.9645 -11.9630 -2.1469 -2.1469 3.3036 3.3036 6.9874 6.9874 7.2365 7.2409 7.8263 7.8263 9.9231 9.9231 10.0593 10.0635 13.0265 13.0265 13.1187 13.1364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 7309 PWs) bands (ev): -37.5001 -37.5001 -37.3698 -37.3698 -13.0075 -13.0070 -13.0027 -13.0027 -11.9932 -11.9932 -11.9731 -11.9731 -11.9608 -11.9602 -1.4820 -1.4820 1.7863 1.7863 6.7082 6.7082 6.9676 6.9695 7.6183 7.6183 9.5598 9.5598 9.6429 9.6432 13.6349 13.6349 14.9408 14.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7351 PWs) bands (ev): -37.5027 -37.5027 -37.3675 -37.3675 -13.0090 -13.0081 -13.0077 -13.0077 -11.9994 -11.9994 -11.9702 -11.9702 -11.9683 -11.9672 -2.6789 -2.6789 5.4691 5.4691 7.5458 7.5458 7.7898 7.7939 8.1443 8.1443 9.8138 9.8138 10.0340 10.0408 11.0849 11.0849 12.4818 12.4887 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 7347 PWs) bands (ev): -37.5025 -37.5025 -37.3677 -37.3677 -13.0086 -13.0086 -13.0071 -13.0071 -11.9989 -11.9989 -11.9692 -11.9692 -11.9683 -11.9683 -2.6137 -2.6137 5.5003 5.5003 6.8031 6.8031 6.9213 6.9213 9.0173 9.0173 9.8291 9.8291 10.8515 10.8515 10.9755 10.9755 11.6078 11.6078 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 7324 PWs) bands (ev): -37.5013 -37.5013 -37.3687 -37.3687 -13.0087 -13.0071 -13.0051 -13.0046 -11.9976 -11.9949 -11.9706 -11.9698 -11.9655 -11.9647 -2.1858 -2.1845 3.7867 3.8093 6.1272 6.2462 6.3122 6.3485 9.1738 9.2216 9.6559 9.6789 11.1222 11.1665 11.3596 11.3751 13.1629 13.2186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7324 PWs) bands (ev): -37.5000 -37.5000 -37.3699 -37.3698 -13.0082 -13.0065 -13.0035 -13.0013 -11.9962 -11.9904 -11.9721 -11.9708 -11.9618 -11.9615 -1.5100 -1.5052 2.1248 2.1345 5.5745 5.6642 6.1294 6.1458 8.7250 8.7647 10.0073 10.0153 10.8328 10.8354 12.2445 12.2949 14.2274 14.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7322 PWs) bands (ev): -37.4996 -37.4996 -37.3702 -37.3702 -13.0073 -13.0070 -13.0035 -12.9999 -11.9958 -11.9887 -11.9729 -11.9710 -11.9607 -11.9605 -1.1832 -1.1750 1.5415 1.5456 5.2414 5.3167 6.3827 6.3942 8.4584 8.4879 10.3056 10.3331 10.3855 10.4014 13.8908 13.9065 14.4127 14.4807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7316 PWs) bands (ev): -37.5004 -37.5004 -37.3695 -37.3695 -13.0080 -13.0068 -13.0050 -13.0016 -11.9968 -11.9912 -11.9727 -11.9705 -11.9628 -11.9623 -1.7538 -1.7498 2.6188 2.6357 5.2826 5.3618 6.9962 7.0093 8.4624 8.4863 10.2340 10.2390 10.8496 10.8712 12.4586 12.4631 12.9105 12.9350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7339 PWs) bands (ev): -37.5018 -37.5018 -37.3683 -37.3683 -13.0088 -13.0072 -13.0068 -13.0052 -11.9984 -11.9960 -11.9713 -11.9700 -11.9663 -11.9653 -2.3717 -2.3706 4.2808 4.3196 5.9342 6.0354 7.7352 7.7554 8.5278 8.5536 9.9285 9.9391 10.9338 11.0310 11.5864 11.6062 11.6641 11.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7324 PWs) bands (ev): -37.5012 -37.5012 -37.3688 -37.3688 -13.0084 -13.0072 -13.0049 -13.0049 -11.9959 -11.9959 -11.9719 -11.9719 -11.9645 -11.9630 -2.1469 -2.1469 3.3036 3.3036 6.9874 6.9874 7.2365 7.2409 7.8263 7.8263 9.9231 9.9231 10.0593 10.0635 13.0265 13.0265 13.1187 13.1364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7324 PWs) bands (ev): -37.5013 -37.5013 -37.3687 -37.3687 -13.0087 -13.0071 -13.0051 -13.0046 -11.9976 -11.9949 -11.9706 -11.9698 -11.9655 -11.9647 -2.1858 -2.1845 3.7867 3.8093 6.1272 6.2462 6.3122 6.3485 9.1738 9.2216 9.6559 9.6789 11.1222 11.1665 11.3596 11.3751 13.1629 13.2186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7299 PWs) bands (ev): -37.5005 -37.5005 -37.3694 -37.3694 -13.0076 -13.0076 -13.0033 -13.0033 -11.9953 -11.9953 -11.9676 -11.9676 -11.9653 -11.9653 -1.8579 -1.8579 3.2916 3.2916 5.5653 5.5653 5.6664 5.6664 8.5282 8.5282 9.2840 9.2840 12.6407 12.6407 12.8426 12.8426 13.2011 13.2011 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 0.9966 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7304 PWs) bands (ev): -37.4995 -37.4995 -37.3703 -37.3703 -13.0084 -13.0059 -13.0019 -13.0007 -11.9964 -11.9904 -11.9679 -11.9677 -11.9634 -11.9621 -1.2248 -1.2191 2.0544 2.0674 4.8680 4.9509 5.3544 5.3696 8.5517 8.5797 9.5255 9.5438 12.6731 12.7172 12.8918 12.9040 15.2233 15.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7301 PWs) bands (ev): -37.4990 -37.4990 -37.3707 -37.3707 -13.0083 -13.0059 -13.0019 -12.9984 -11.9970 -11.9863 -11.9696 -11.9678 -11.9623 -11.9611 -0.6685 -0.6503 1.2234 1.2259 4.2391 4.3221 5.5469 5.5556 8.4572 8.4718 11.1224 11.1549 12.3303 12.3336 12.8336 12.8681 14.6831 14.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7310 PWs) bands (ev): -37.4994 -37.4994 -37.3704 -37.3704 -13.0075 -13.0069 -13.0034 -12.9986 -11.9970 -11.9866 -11.9721 -11.9684 -11.9619 -11.9618 -1.0920 -1.0797 1.7623 1.7765 4.2288 4.3145 6.1604 6.1694 8.5066 8.5183 11.7105 11.7264 12.2651 12.3307 12.5475 12.5551 12.6464 12.6699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7316 PWs) bands (ev): -37.5004 -37.5004 -37.3695 -37.3695 -13.0080 -13.0068 -13.0050 -13.0016 -11.9968 -11.9912 -11.9727 -11.9705 -11.9628 -11.9623 -1.7538 -1.7498 2.6188 2.6357 5.2826 5.3618 6.9962 7.0093 8.4624 8.4863 10.2340 10.2390 10.8496 10.8712 12.4586 12.4631 12.9105 12.9350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7309 PWs) bands (ev): -37.5001 -37.5001 -37.3698 -37.3698 -13.0075 -13.0070 -13.0027 -13.0027 -11.9932 -11.9932 -11.9731 -11.9731 -11.9608 -11.9602 -1.4820 -1.4820 1.7863 1.7863 6.7082 6.7082 6.9676 6.9695 7.6183 7.6183 9.5598 9.5598 9.6429 9.6432 13.6349 13.6349 14.9409 14.9410 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7324 PWs) bands (ev): -37.5000 -37.5000 -37.3699 -37.3698 -13.0082 -13.0065 -13.0035 -13.0013 -11.9962 -11.9904 -11.9721 -11.9708 -11.9618 -11.9615 -1.5100 -1.5052 2.1248 2.1345 5.5745 5.6642 6.1294 6.1458 8.7250 8.7647 10.0073 10.0153 10.8328 10.8354 12.2445 12.2949 14.2274 14.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7304 PWs) bands (ev): -37.4995 -37.4995 -37.3703 -37.3703 -13.0084 -13.0059 -13.0019 -13.0007 -11.9964 -11.9904 -11.9679 -11.9677 -11.9634 -11.9621 -1.2248 -1.2191 2.0544 2.0674 4.8680 4.9509 5.3544 5.3696 8.5517 8.5797 9.5255 9.5438 12.6731 12.7172 12.8918 12.9040 15.2233 15.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7279 PWs) bands (ev): -37.4990 -37.4990 -37.3708 -37.3708 -13.0068 -13.0068 -13.0002 -13.0002 -11.9933 -11.9933 -11.9662 -11.9662 -11.9617 -11.9617 -0.6482 -0.6482 1.2698 1.2698 4.9169 4.9169 5.0133 5.0133 8.1868 8.1868 8.6291 8.6291 14.5073 14.5073 14.6908 14.6909 15.9130 15.9130 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7272 PWs) bands (ev): -37.4987 -37.4987 -37.3709 -37.3709 -13.0082 -13.0054 -13.0003 -12.9989 -11.9962 -11.9887 -11.9665 -11.9654 -11.9635 -11.9604 -0.1799 -0.1559 0.7031 0.7140 4.4326 4.5033 5.0324 5.0439 8.3103 8.3349 9.3109 9.3289 14.3854 14.3947 14.5773 14.6272 15.3503 15.4070 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 0.9761 0.9154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7301 PWs) bands (ev): -37.4990 -37.4990 -37.3707 -37.3707 -13.0083 -13.0059 -13.0019 -12.9984 -11.9970 -11.9863 -11.9696 -11.9678 -11.9623 -11.9611 -0.6685 -0.6503 1.2234 1.2259 4.2391 4.3221 5.5469 5.5556 8.4572 8.4718 11.1224 11.1549 12.3303 12.3336 12.8336 12.8681 14.6831 14.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7322 PWs) bands (ev): -37.4996 -37.4996 -37.3702 -37.3702 -13.0073 -13.0070 -13.0035 -12.9999 -11.9958 -11.9887 -11.9729 -11.9710 -11.9607 -11.9605 -1.1832 -1.1750 1.5415 1.5456 5.2414 5.3167 6.3827 6.3942 8.4584 8.4879 10.3056 10.3331 10.3855 10.4014 13.8908 13.9065 14.4127 14.4807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7324 PWs) bands (ev): -37.5013 -37.5013 -37.3687 -37.3687 -13.0087 -13.0071 -13.0051 -13.0046 -11.9976 -11.9949 -11.9706 -11.9698 -11.9655 -11.9647 -2.1858 -2.1845 3.7867 3.8093 6.1272 6.2462 6.3122 6.3485 9.1738 9.2216 9.6559 9.6789 11.1222 11.1665 11.3596 11.3751 13.1629 13.2186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7339 PWs) bands (ev): -37.5018 -37.5018 -37.3683 -37.3683 -13.0088 -13.0072 -13.0068 -13.0052 -11.9984 -11.9960 -11.9713 -11.9700 -11.9663 -11.9653 -2.3717 -2.3706 4.2808 4.3196 5.9342 6.0354 7.7352 7.7554 8.5278 8.5536 9.9285 9.9391 10.9338 11.0310 11.5864 11.6062 11.6641 11.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7318 PWs) bands (ev): -37.5002 -37.5002 -37.3697 -37.3697 -13.0087 -13.0059 -13.0043 -13.0014 -11.9972 -11.9907 -11.9709 -11.9687 -11.9635 -11.9630 -1.6575 -1.6529 2.7102 2.7354 4.9400 5.0344 6.0107 6.0959 9.3487 9.4659 9.7443 9.7698 11.0648 11.1307 12.6708 12.8044 13.3390 13.3643 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 0.7163 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7325 PWs) bands (ev): -37.4993 -37.4993 -37.3705 -37.3705 -13.0087 -13.0054 -13.0028 -12.9989 -11.9972 -11.9864 -11.9714 -11.9684 -11.9620 -11.9613 -0.9743 -0.9614 1.5687 1.5779 4.4802 4.5693 5.5662 5.6392 9.1812 9.2468 10.3227 10.3756 11.8611 11.9136 12.6528 12.7591 14.4472 14.4810 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7324 PWs) bands (ev): -37.5000 -37.5000 -37.3699 -37.3698 -13.0082 -13.0065 -13.0035 -13.0013 -11.9962 -11.9904 -11.9721 -11.9708 -11.9618 -11.9615 -1.5100 -1.5052 2.1248 2.1345 5.5745 5.6642 6.1294 6.1458 8.7250 8.7647 10.0073 10.0153 10.8328 10.8354 12.2445 12.2949 14.2274 14.2475 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7316 PWs) bands (ev): -37.5004 -37.5004 -37.3695 -37.3695 -13.0080 -13.0068 -13.0050 -13.0016 -11.9968 -11.9912 -11.9727 -11.9705 -11.9628 -11.9623 -1.7538 -1.7498 2.6188 2.6357 5.2826 5.3618 6.9962 7.0093 8.4624 8.4863 10.2340 10.2390 10.8496 10.8712 12.4586 12.4631 12.9105 12.9350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7318 PWs) bands (ev): -37.5002 -37.5002 -37.3697 -37.3697 -13.0087 -13.0059 -13.0043 -13.0014 -11.9972 -11.9907 -11.9709 -11.9687 -11.9635 -11.9630 -1.6575 -1.6529 2.7102 2.7354 4.9400 5.0344 6.0107 6.0959 9.3487 9.4659 9.7443 9.7698 11.0648 11.1307 12.6708 12.8044 13.3390 13.3644 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 0.7163 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7304 PWs) bands (ev): -37.4995 -37.4995 -37.3703 -37.3703 -13.0084 -13.0059 -13.0019 -13.0007 -11.9964 -11.9904 -11.9679 -11.9677 -11.9634 -11.9621 -1.2248 -1.2191 2.0544 2.0674 4.8680 4.9509 5.3544 5.3696 8.5517 8.5797 9.5255 9.5438 12.6731 12.7172 12.8918 12.9040 15.2233 15.2242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7305 PWs) bands (ev): -37.4989 -37.4989 -37.3708 -37.3708 -13.0090 -13.0048 -13.0009 -12.9991 -11.9972 -11.9869 -11.9678 -11.9660 -11.9637 -11.9610 -0.5555 -0.5384 1.1704 1.1728 4.4910 4.5929 4.8245 4.8999 9.0981 9.2045 9.5268 9.5662 12.4245 12.4963 14.2785 14.3915 15.2199 15.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7314 PWs) bands (ev): -37.4988 -37.4988 -37.3709 -37.3709 -13.0093 -13.0046 -13.0011 -12.9983 -11.9979 -11.9841 -11.9694 -11.9664 -11.9628 -11.9616 -0.3413 -0.3113 0.9168 0.9241 4.1397 4.2279 4.9321 4.9912 9.3103 9.3744 10.9160 10.9456 12.0596 12.0884 12.6707 12.7122 15.1003 15.1735 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 0.9770 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7325 PWs) bands (ev): -37.4993 -37.4993 -37.3705 -37.3705 -13.0087 -13.0054 -13.0028 -12.9989 -11.9972 -11.9864 -11.9714 -11.9684 -11.9620 -11.9613 -0.9743 -0.9614 1.5687 1.5779 4.4802 4.5693 5.5662 5.6392 9.1812 9.2468 10.3227 10.3756 11.8611 11.9136 12.6528 12.7591 14.4472 14.4810 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7322 PWs) bands (ev): -37.4996 -37.4996 -37.3702 -37.3702 -13.0073 -13.0070 -13.0035 -12.9999 -11.9958 -11.9887 -11.9729 -11.9710 -11.9607 -11.9605 -1.1832 -1.1750 1.5415 1.5456 5.2414 5.3167 6.3827 6.3942 8.4584 8.4879 10.3056 10.3331 10.3855 10.4014 13.8908 13.9065 14.4127 14.4807 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7325 PWs) bands (ev): -37.4993 -37.4993 -37.3705 -37.3705 -13.0087 -13.0054 -13.0028 -12.9989 -11.9972 -11.9864 -11.9714 -11.9684 -11.9620 -11.9613 -0.9743 -0.9614 1.5687 1.5779 4.4802 4.5693 5.5662 5.6392 9.1812 9.2468 10.3227 10.3756 11.8611 11.9136 12.6528 12.7591 14.4472 14.4810 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7305 PWs) bands (ev): -37.4989 -37.4989 -37.3708 -37.3708 -13.0090 -13.0048 -13.0009 -12.9991 -11.9972 -11.9869 -11.9678 -11.9660 -11.9637 -11.9610 -0.5555 -0.5384 1.1704 1.1728 4.4910 4.5929 4.8245 4.8999 9.0981 9.2045 9.5268 9.5662 12.4245 12.4963 14.2785 14.3915 15.2199 15.2589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7272 PWs) bands (ev): -37.4987 -37.4987 -37.3709 -37.3709 -13.0082 -13.0054 -13.0003 -12.9989 -11.9962 -11.9887 -11.9665 -11.9654 -11.9635 -11.9604 -0.1799 -0.1559 0.7031 0.7140 4.4326 4.5033 5.0324 5.0439 8.3103 8.3349 9.3109 9.3289 14.3854 14.3947 14.5773 14.6272 15.3503 15.4069 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 0.9761 0.9154 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7301 PWs) bands (ev): -37.4990 -37.4990 -37.3707 -37.3707 -13.0083 -13.0059 -13.0019 -12.9984 -11.9970 -11.9863 -11.9696 -11.9678 -11.9623 -11.9611 -0.6685 -0.6503 1.2234 1.2259 4.2391 4.3221 5.5469 5.5556 8.4572 8.4718 11.1224 11.1549 12.3303 12.3336 12.8336 12.8681 14.6831 14.6908 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7325 PWs) bands (ev): -37.4993 -37.4993 -37.3705 -37.3705 -13.0087 -13.0054 -13.0028 -12.9989 -11.9972 -11.9864 -11.9714 -11.9684 -11.9620 -11.9613 -0.9743 -0.9614 1.5687 1.5779 4.4802 4.5693 5.5662 5.6392 9.1812 9.2468 10.3227 10.3756 11.8611 11.9136 12.6528 12.7591 14.4472 14.4810 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 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7310 PWs) bands (ev): -37.4994 -37.4994 -37.3704 -37.3704 -13.0075 -13.0069 -13.0034 -12.9986 -11.9970 -11.9866 -11.9721 -11.9684 -11.9619 -11.9618 -1.0920 -1.0797 1.7623 1.7765 4.2288 4.3145 6.1604 6.1694 8.5066 8.5183 11.7105 11.7264 12.2651 12.3307 12.5475 12.5551 12.6464 12.6699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7314 PWs) bands (ev): -37.4988 -37.4988 -37.3709 -37.3709 -13.0093 -13.0046 -13.0011 -12.9983 -11.9979 -11.9841 -11.9694 -11.9664 -11.9628 -11.9616 -0.3413 -0.3113 0.9168 0.9241 4.1397 4.2279 4.9321 4.9912 9.3103 9.3744 10.9160 10.9456 12.0596 12.0884 12.6707 12.7122 15.1003 15.1736 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 0.9770 0.2772 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.3613 ev ! total energy = -204.40934034 Ry Harris-Foulkes estimate = -204.40934035 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -76.55167649 Ry hartree contribution = 49.64130805 Ry xc contribution = -62.31110814 Ry ewald contribution = -115.18775677 Ry smearing contrib. (-TS) = -0.00010699 Ry convergence has been achieved in 7 iterations Writing output data file Li2SnGe.save init_run : 5.70s CPU 3.03s WALL ( 1 calls) electrons : 99.32s CPU 51.55s WALL ( 1 calls) Called by init_run: wfcinit : 4.95s CPU 2.57s WALL ( 1 calls) potinit : 0.08s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 82.48s CPU 42.68s WALL ( 8 calls) sum_band : 15.86s CPU 8.30s WALL ( 8 calls) v_of_rho : 0.07s CPU 0.05s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.07s CPU 0.04s WALL ( 8 calls) newd : 0.88s CPU 0.55s WALL ( 8 calls) mix_rho : 0.05s CPU 0.02s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.34s CPU 0.16s WALL ( 748 calls) cegterg : 80.01s CPU 41.45s WALL ( 352 calls) Called by sum_band: sum_band:bec : 1.51s CPU 0.76s WALL ( 352 calls) addusdens : 0.51s CPU 0.32s WALL ( 8 calls) Called by *egterg: h_psi : 64.92s CPU 33.77s WALL ( 1390 calls) s_psi : 1.48s CPU 0.75s WALL ( 1390 calls) g_psi : 0.08s CPU 0.05s WALL ( 994 calls) cdiaghg : 12.40s CPU 6.27s WALL ( 1302 calls) cegterg:over : 1.80s CPU 0.90s WALL ( 994 calls) cegterg:upda : 1.67s CPU 0.89s WALL ( 994 calls) cegterg:last : 0.48s CPU 0.30s WALL ( 352 calls) cdiaghg:chol : 0.66s CPU 0.38s WALL ( 1302 calls) cdiaghg:inve : 0.16s CPU 0.08s WALL ( 1302 calls) cdiaghg:para : 0.72s CPU 0.39s WALL ( 2604 calls) Called by h_psi: h_psi:vloc : 61.08s CPU 31.84s WALL ( 1390 calls) h_psi:vnl : 3.76s CPU 1.87s WALL ( 1390 calls) add_vuspsi : 1.88s CPU 0.97s WALL ( 1390 calls) General routines calbec : 2.41s CPU 1.18s WALL ( 1742 calls) fft : 0.20s CPU 0.11s WALL ( 154 calls) fftw : 70.16s CPU 36.62s WALL ( 146940 calls) Parallel routines fft_scatter : 29.41s CPU 15.46s WALL ( 147094 calls) PWSCF : 1m48.66s CPU 0m59.19s WALL This run was terminated on: 4: 0:58 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=