Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:55 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 97 62 18 3823 1969 298 Max 98 63 19 3826 1997 300 Sum 3505 2263 649 137675 71297 10777 bravais-lattice index = 14 lattice parameter (alat) = 8.9394 a.u. unit-cell volume = 505.1436 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 639.0000 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)= 8.939433 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 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 Cd 12.00 112.41100 Cd( 1.00) Sn 14.00 118.71000 Sn( 1.00) Li 3.00 6.94100 Li( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 137675 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 71297 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 522, 40) NL pseudopotentials 0.38 Mb ( 261, 96) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3825) G-vector shells 0.01 Mb ( 793) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 522, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 31.98582, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.4 secs per-process dynamical memory: 53.8 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 = 7.65E-05, avg # of iterations = 5.3 total cpu time spent up to now is 21.3 secs total energy = -293.10002370 Ry Harris-Foulkes estimate = -293.11755465 Ry estimated scf accuracy < 0.02408020 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.53E-05, avg # of iterations = 3.5 total cpu time spent up to now is 29.0 secs total energy = -293.10582720 Ry Harris-Foulkes estimate = -293.11491771 Ry estimated scf accuracy < 0.01637239 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-05, avg # of iterations = 2.8 total cpu time spent up to now is 35.4 secs total energy = -293.10957318 Ry Harris-Foulkes estimate = -293.10972731 Ry estimated scf accuracy < 0.00038981 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-06, avg # of iterations = 3.3 total cpu time spent up to now is 43.2 secs total energy = -293.10969740 Ry Harris-Foulkes estimate = -293.10975162 Ry estimated scf accuracy < 0.00009877 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-07, avg # of iterations = 2.0 total cpu time spent up to now is 49.6 secs total energy = -293.10971630 Ry Harris-Foulkes estimate = -293.10971670 Ry estimated scf accuracy < 0.00000085 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.65E-09, avg # of iterations = 3.4 total cpu time spent up to now is 56.5 secs total energy = -293.10971666 Ry Harris-Foulkes estimate = -293.10971670 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-10, avg # of iterations = 2.4 total cpu time spent up to now is 62.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -38.1953 -38.1953 -38.1881 -38.1881 -13.5411 -13.5411 -13.5411 -13.5411 -12.5132 -12.5132 -12.5018 -12.5018 -12.5018 -12.5018 -1.0441 -1.0441 -1.0441 -1.0441 -0.6838 -0.6838 -0.3886 -0.3886 -0.3422 -0.3422 -0.3422 -0.3422 8.1140 8.1140 8.1550 8.1550 8.6620 8.6620 8.6620 8.6620 11.1957 11.1957 11.1957 11.1958 11.2542 11.2542 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 0.9872 0.9872 0.7901 0.7901 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 ( 8948 PWs) bands (ev): -38.1950 -38.1950 -38.1885 -38.1885 -13.5409 -13.5409 -13.5404 -13.5404 -12.5125 -12.5125 -12.5017 -12.5017 -12.5010 -12.5010 -1.0467 -1.0467 -1.0404 -1.0404 -0.5194 -0.5194 -0.3828 -0.3828 -0.3510 -0.3510 -0.3400 -0.3400 6.3678 6.3678 8.1923 8.1923 8.5262 8.5262 9.4158 9.4158 11.1971 11.1971 11.3471 11.3471 11.6788 11.6788 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 0.1962 0.1962 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 0.3499 ( 8931 PWs) bands (ev): -38.1939 -38.1939 -38.1895 -38.1895 -13.5405 -13.5405 -13.5387 -13.5387 -12.5109 -12.5109 -12.5013 -12.5013 -12.4991 -12.4991 -1.0534 -1.0534 -1.0330 -1.0330 -0.3850 -0.3850 -0.3615 -0.3615 -0.3339 -0.3339 -0.0407 -0.0407 4.4974 4.4974 8.0993 8.0993 8.3818 8.3818 9.8252 9.8252 10.2930 10.2930 10.4646 10.4646 11.5707 11.5707 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 0.9956 0.9956 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 0.5249 ( 8907 PWs) bands (ev): -38.1925 -38.1925 -38.1909 -38.1909 -13.5401 -13.5401 -13.5374 -13.5374 -12.5097 -12.5097 -12.5009 -12.5009 -12.4977 -12.4977 -1.0597 -1.0597 -1.0280 -1.0280 -0.4010 -0.4010 -0.3508 -0.3508 -0.3278 -0.3278 0.5769 0.5769 3.1430 3.1430 8.1412 8.1412 8.4094 8.4094 9.5809 9.5809 9.7391 9.7391 10.1191 10.1191 11.3382 11.3382 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 0.9127 0.9127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 8948 PWs) bands (ev): -38.1950 -38.1950 -38.1885 -38.1885 -13.5409 -13.5409 -13.5404 -13.5404 -12.5125 -12.5125 -12.5017 -12.5017 -12.5010 -12.5010 -1.0467 -1.0467 -1.0404 -1.0404 -0.5194 -0.5194 -0.3828 -0.3828 -0.3510 -0.3510 -0.3400 -0.3400 6.3678 6.3678 8.1923 8.1923 8.5262 8.5262 9.4158 9.4158 11.1971 11.1971 11.3471 11.3471 11.6788 11.6788 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 0.1962 0.1962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 8933 PWs) bands (ev): -38.1948 -38.1948 -38.1886 -38.1886 -13.5406 -13.5406 -13.5404 -13.5404 -12.5122 -12.5122 -12.5012 -12.5012 -12.5012 -12.5012 -1.0528 -1.0528 -1.0404 -1.0404 -0.5089 -0.5089 -0.3805 -0.3805 -0.3367 -0.3367 -0.3026 -0.3026 6.6089 6.6089 7.5437 7.5437 7.8348 7.8348 9.8656 9.8656 11.1608 11.1608 11.2106 11.2106 11.8459 11.8459 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 8932 PWs) bands (ev): -38.1941 -38.1941 -38.1893 -38.1893 -13.5403 -13.5403 -13.5392 -13.5392 -12.5109 -12.5109 -12.5011 -12.5011 -12.4997 -12.4997 -1.0646 -1.0646 -1.0363 -1.0363 -0.4439 -0.4439 -0.3708 -0.3708 -0.3346 -0.3346 0.0088 0.0088 5.1446 5.1446 7.2498 7.2498 7.7393 7.7393 9.0003 9.0003 11.2967 11.2967 11.6464 11.6464 11.8492 11.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 8927 PWs) bands (ev): -38.1929 -38.1929 -38.1905 -38.1905 -13.5399 -13.5399 -13.5378 -13.5378 -12.5096 -12.5096 -12.5008 -12.5008 -12.4982 -12.4982 -1.0702 -1.0702 -1.0334 -1.0334 -0.4316 -0.4316 -0.3605 -0.3605 -0.3347 -0.3347 0.5985 0.5985 3.6383 3.6383 7.2250 7.2250 7.4257 7.4257 8.8402 8.8402 11.0963 11.0963 11.3624 11.3624 12.1570 12.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 8908 PWs) bands (ev): -38.1919 -38.1919 -38.1914 -38.1914 -13.5397 -13.5397 -13.5374 -13.5374 -12.5091 -12.5091 -12.5007 -12.5007 -12.4978 -12.4978 -1.0682 -1.0682 -1.0335 -1.0335 -0.4242 -0.4242 -0.3543 -0.3543 -0.3415 -0.3415 0.8963 0.8963 3.0844 3.0844 6.8709 6.8709 7.6487 7.6487 9.2657 9.2657 10.5428 10.5428 11.1126 11.1126 12.4416 12.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 8928 PWs) bands (ev): -38.1933 -38.1933 -38.1901 -38.1901 -13.5400 -13.5400 -13.5382 -13.5382 -12.5099 -12.5099 -12.5010 -12.5010 -12.4986 -12.4986 -1.0597 -1.0597 -1.0368 -1.0368 -0.4077 -0.4077 -0.3595 -0.3595 -0.3544 -0.3544 0.3643 0.3643 4.0290 4.0290 6.6930 6.6930 8.3109 8.3109 9.9136 9.9136 10.3329 10.3329 10.6478 10.6478 12.6177 12.6177 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 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 8943 PWs) bands (ev): -38.1944 -38.1944 -38.1890 -38.1890 -13.5405 -13.5405 -13.5395 -13.5395 -12.5114 -12.5114 -12.5014 -12.5014 -12.5000 -12.5000 -1.0505 -1.0505 -1.0401 -1.0401 -0.4000 -0.4000 -0.3753 -0.3753 -0.3592 -0.3592 -0.1830 -0.1830 5.4292 5.4292 7.1155 7.1155 8.7838 8.7838 10.0269 10.0269 10.6156 10.6156 10.8003 10.8003 11.6656 11.6656 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 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 8931 PWs) bands (ev): -38.1939 -38.1939 -38.1895 -38.1895 -13.5405 -13.5405 -13.5387 -13.5387 -12.5109 -12.5109 -12.5013 -12.5013 -12.4991 -12.4991 -1.0534 -1.0534 -1.0330 -1.0330 -0.3850 -0.3850 -0.3615 -0.3615 -0.3339 -0.3339 -0.0407 -0.0407 4.4974 4.4974 8.0993 8.0993 8.3818 8.3818 9.8252 9.8252 10.2930 10.2930 10.4646 10.4646 11.5707 11.5707 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 0.9956 0.9956 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 8932 PWs) bands (ev): -38.1941 -38.1941 -38.1893 -38.1893 -13.5403 -13.5403 -13.5392 -13.5392 -12.5109 -12.5109 -12.5011 -12.5011 -12.4997 -12.4997 -1.0646 -1.0646 -1.0363 -1.0363 -0.4439 -0.4439 -0.3708 -0.3708 -0.3346 -0.3346 0.0088 0.0088 5.1446 5.1446 7.2498 7.2498 7.7393 7.7393 9.0003 9.0003 11.2967 11.2967 11.6464 11.6464 11.8492 11.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 8936 PWs) bands (ev): -38.1938 -38.1938 -38.1896 -38.1896 -13.5396 -13.5396 -13.5390 -13.5390 -12.5102 -12.5102 -12.5005 -12.5005 -12.4997 -12.4997 -1.1015 -1.1015 -1.0313 -1.0313 -0.4995 -0.4995 -0.3626 -0.3626 -0.3193 -0.3193 0.3622 0.3622 5.5427 5.5427 6.4973 6.4973 6.7466 6.7466 7.5273 7.5273 11.2039 11.2039 12.9207 12.9207 13.1987 13.1987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 8938 PWs) bands (ev): -38.1930 -38.1930 -38.1903 -38.1903 -13.5392 -13.5392 -13.5382 -13.5382 -12.5091 -12.5091 -12.5005 -12.5005 -12.4987 -12.4987 -1.1200 -1.1200 -1.0286 -1.0286 -0.5011 -0.5011 -0.3560 -0.3560 -0.3149 -0.3149 0.9027 0.9027 4.4511 4.4511 6.0725 6.0725 6.4184 6.4184 7.4646 7.4646 11.5545 11.5545 12.9525 12.9525 13.2272 13.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 8884 PWs) bands (ev): -38.1920 -38.1920 -38.1912 -38.1912 -13.5390 -13.5390 -13.5377 -13.5377 -12.5084 -12.5084 -12.5002 -12.5002 -12.4983 -12.4983 -1.1085 -1.1085 -1.0310 -1.0310 -0.4821 -0.4821 -0.3545 -0.3545 -0.3260 -0.3260 1.3231 1.3231 3.5397 3.5397 5.4662 5.4662 6.6722 6.6722 8.2786 8.2786 12.3633 12.3633 12.5574 12.5574 12.7788 12.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8906 PWs) bands (ev): -38.1923 -38.1923 -38.1910 -38.1910 -13.5393 -13.5393 -13.5378 -13.5378 -12.5088 -12.5088 -12.5004 -12.5004 -12.4983 -12.4983 -1.0810 -1.0810 -1.0365 -1.0365 -0.4498 -0.4498 -0.3575 -0.3575 -0.3449 -0.3449 0.9851 0.9851 3.6442 3.6442 5.5626 5.5626 7.3640 7.3640 9.0906 9.0906 11.5525 11.5525 11.7761 11.7761 13.0481 13.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 8928 PWs) bands (ev): -38.1933 -38.1933 -38.1901 -38.1901 -13.5400 -13.5400 -13.5382 -13.5382 -12.5099 -12.5099 -12.5010 -12.5010 -12.4986 -12.4986 -1.0597 -1.0597 -1.0368 -1.0368 -0.4077 -0.4077 -0.3595 -0.3595 -0.3544 -0.3544 0.3643 0.3643 4.0290 4.0290 6.6930 6.6930 8.3109 8.3109 9.9136 9.9136 10.3329 10.3329 10.6478 10.6478 12.6177 12.6177 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 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 8907 PWs) bands (ev): -38.1925 -38.1925 -38.1909 -38.1909 -13.5401 -13.5401 -13.5374 -13.5374 -12.5097 -12.5097 -12.5009 -12.5009 -12.4977 -12.4977 -1.0597 -1.0597 -1.0280 -1.0280 -0.4010 -0.4010 -0.3508 -0.3508 -0.3278 -0.3278 0.5769 0.5769 3.1430 3.1430 8.1412 8.1412 8.4094 8.4094 9.5809 9.5809 9.7391 9.7391 10.1191 10.1191 11.3382 11.3382 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 0.9127 0.9127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 8927 PWs) bands (ev): -38.1929 -38.1929 -38.1905 -38.1905 -13.5399 -13.5399 -13.5378 -13.5378 -12.5096 -12.5096 -12.5008 -12.5008 -12.4982 -12.4982 -1.0702 -1.0702 -1.0334 -1.0334 -0.4316 -0.4316 -0.3605 -0.3605 -0.3347 -0.3347 0.5985 0.5985 3.6383 3.6383 7.2250 7.2250 7.4257 7.4257 8.8402 8.8402 11.0963 11.0963 11.3624 11.3624 12.1570 12.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 8938 PWs) bands (ev): -38.1930 -38.1930 -38.1903 -38.1903 -13.5392 -13.5392 -13.5382 -13.5382 -12.5091 -12.5091 -12.5005 -12.5005 -12.4987 -12.4987 -1.1200 -1.1200 -1.0286 -1.0286 -0.5011 -0.5011 -0.3560 -0.3560 -0.3149 -0.3149 0.9027 0.9027 4.4511 4.4511 6.0725 6.0725 6.4184 6.4184 7.4646 7.4646 11.5545 11.5545 12.9525 12.9525 13.2272 13.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 8928 PWs) bands (ev): -38.1929 -38.1929 -38.1904 -38.1904 -13.5388 -13.5388 -13.5382 -13.5382 -12.5087 -12.5087 -12.5005 -12.5005 -12.4984 -12.4984 -1.1615 -1.1615 -1.0236 -1.0236 -0.5246 -0.5246 -0.3508 -0.3508 -0.2976 -0.2976 1.3132 1.3132 4.8109 4.8109 5.8191 5.8191 5.8913 5.8913 6.1228 6.1228 11.2001 11.2001 14.3716 14.3716 14.7387 14.7387 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 8884 PWs) bands (ev): -38.1925 -38.1925 -38.1907 -38.1907 -13.5386 -13.5386 -13.5381 -13.5381 -12.5083 -12.5083 -12.5003 -12.5003 -12.4983 -12.4983 -1.1544 -1.1544 -1.0246 -1.0246 -0.5168 -0.5168 -0.3506 -0.3506 -0.3031 -0.3031 1.5347 1.5347 4.4979 4.4979 4.7300 4.7300 6.0928 6.0928 7.1055 7.1055 11.5491 11.5491 14.0436 14.0436 14.4371 14.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 8884 PWs) bands (ev): -38.1920 -38.1920 -38.1912 -38.1912 -13.5390 -13.5390 -13.5377 -13.5377 -12.5084 -12.5084 -12.5002 -12.5002 -12.4983 -12.4983 -1.1085 -1.1085 -1.0310 -1.0310 -0.4821 -0.4821 -0.3545 -0.3545 -0.3260 -0.3260 1.3231 1.3231 3.5397 3.5397 5.4662 5.4662 6.6722 6.6722 8.2786 8.2786 12.3633 12.3633 12.5574 12.5574 12.7788 12.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8908 PWs) bands (ev): -38.1919 -38.1919 -38.1914 -38.1914 -13.5397 -13.5397 -13.5374 -13.5374 -12.5091 -12.5091 -12.5007 -12.5007 -12.4978 -12.4978 -1.0682 -1.0682 -1.0335 -1.0335 -0.4242 -0.4242 -0.3543 -0.3543 -0.3415 -0.3415 0.8963 0.8963 3.0844 3.0844 6.8709 6.8709 7.6487 7.6487 9.2657 9.2657 10.5428 10.5428 11.1126 11.1126 12.4416 12.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 8932 PWs) bands (ev): -38.1941 -38.1941 -38.1893 -38.1893 -13.5403 -13.5403 -13.5392 -13.5392 -12.5109 -12.5109 -12.5011 -12.5011 -12.4997 -12.4997 -1.0646 -1.0646 -1.0363 -1.0363 -0.4439 -0.4439 -0.3708 -0.3708 -0.3346 -0.3346 0.0088 0.0088 5.1446 5.1446 7.2498 7.2498 7.7393 7.7393 9.0003 9.0003 11.2967 11.2967 11.6464 11.6464 11.8492 11.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 8943 PWs) bands (ev): -38.1944 -38.1944 -38.1890 -38.1890 -13.5405 -13.5405 -13.5395 -13.5395 -12.5114 -12.5114 -12.5014 -12.5014 -12.5000 -12.5000 -1.0505 -1.0505 -1.0401 -1.0401 -0.4000 -0.4000 -0.3753 -0.3753 -0.3592 -0.3592 -0.1830 -0.1830 5.4292 5.4292 7.1155 7.1155 8.7838 8.7838 10.0269 10.0269 10.6156 10.6156 10.8003 10.8003 11.6656 11.6656 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 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 8934 PWs) bands (ev): -38.1933 -38.1933 -38.1900 -38.1900 -13.5397 -13.5397 -13.5384 -13.5384 -12.5097 -12.5097 -12.5008 -12.5008 -12.4989 -12.4989 -1.0824 -1.0824 -1.0343 -1.0343 -0.4619 -0.4619 -0.3613 -0.3613 -0.3341 -0.3341 0.5003 0.5003 4.4502 4.4502 6.2342 6.2342 7.2858 7.2858 8.8406 8.8406 11.1342 11.1342 11.8375 11.8375 12.8485 12.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 8899 PWs) bands (ev): -38.1922 -38.1922 -38.1911 -38.1911 -13.5393 -13.5393 -13.5377 -13.5377 -12.5087 -12.5087 -12.5004 -12.5004 -12.4983 -12.4983 -1.0911 -1.0911 -1.0339 -1.0339 -0.4650 -0.4650 -0.3531 -0.3531 -0.3376 -0.3376 1.0911 1.0911 3.5365 3.5365 5.9902 5.9902 6.5142 6.5142 9.5765 9.5765 10.3913 10.3913 12.6977 12.6977 13.3022 13.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 8927 PWs) bands (ev): -38.1929 -38.1929 -38.1905 -38.1905 -13.5399 -13.5399 -13.5378 -13.5378 -12.5096 -12.5096 -12.5008 -12.5008 -12.4982 -12.4982 -1.0702 -1.0702 -1.0334 -1.0334 -0.4316 -0.4316 -0.3605 -0.3605 -0.3347 -0.3347 0.5985 0.5985 3.6383 3.6383 7.2250 7.2250 7.4257 7.4257 8.8402 8.8402 11.0963 11.0963 11.3624 11.3624 12.1570 12.1570 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 8928 PWs) bands (ev): -38.1933 -38.1933 -38.1901 -38.1901 -13.5400 -13.5400 -13.5382 -13.5382 -12.5099 -12.5099 -12.5010 -12.5010 -12.4986 -12.4986 -1.0597 -1.0597 -1.0368 -1.0368 -0.4077 -0.4077 -0.3595 -0.3595 -0.3544 -0.3544 0.3643 0.3643 4.0290 4.0290 6.6930 6.6930 8.3109 8.3109 9.9136 9.9136 10.3329 10.3329 10.6478 10.6478 12.6177 12.6177 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 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 8934 PWs) bands (ev): -38.1933 -38.1933 -38.1900 -38.1900 -13.5397 -13.5397 -13.5384 -13.5384 -12.5097 -12.5097 -12.5008 -12.5008 -12.4989 -12.4989 -1.0824 -1.0824 -1.0343 -1.0343 -0.4619 -0.4619 -0.3613 -0.3613 -0.3341 -0.3341 0.5003 0.5003 4.4502 4.4502 6.2342 6.2342 7.2858 7.2858 8.8406 8.8406 11.1342 11.1342 11.8375 11.8375 12.8485 12.8486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 8938 PWs) bands (ev): -38.1930 -38.1930 -38.1903 -38.1903 -13.5392 -13.5392 -13.5382 -13.5382 -12.5091 -12.5091 -12.5005 -12.5005 -12.4987 -12.4987 -1.1200 -1.1200 -1.0286 -1.0286 -0.5011 -0.5011 -0.3560 -0.3560 -0.3149 -0.3149 0.9027 0.9027 4.4511 4.4511 6.0725 6.0725 6.4184 6.4184 7.4646 7.4646 11.5545 11.5545 12.9525 12.9525 13.2272 13.2272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 8910 PWs) bands (ev): -38.1925 -38.1925 -38.1908 -38.1908 -13.5387 -13.5387 -13.5381 -13.5381 -12.5084 -12.5084 -12.5002 -12.5002 -12.4985 -12.4985 -1.1333 -1.1333 -1.0277 -1.0277 -0.5049 -0.5049 -0.3511 -0.3511 -0.3152 -0.3152 1.3779 1.3779 4.1759 4.1759 5.3012 5.3012 5.6989 5.6989 8.1496 8.1496 11.8424 11.8424 12.2729 12.2729 14.8126 14.8130 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8490 0.8490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8894 PWs) bands (ev): -38.1918 -38.1918 -38.1915 -38.1915 -13.5386 -13.5386 -13.5379 -13.5379 -12.5081 -12.5081 -12.5000 -12.5000 -12.4985 -12.4985 -1.1174 -1.1174 -1.0311 -1.0311 -0.4910 -0.4910 -0.3477 -0.3477 -0.3306 -0.3306 1.5040 1.5040 3.7679 3.7679 5.1165 5.1165 5.7851 5.7851 9.2976 9.2976 11.0693 11.0693 12.8295 12.8295 13.4461 13.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 8899 PWs) bands (ev): -38.1922 -38.1922 -38.1911 -38.1911 -13.5393 -13.5393 -13.5377 -13.5377 -12.5087 -12.5087 -12.5004 -12.5004 -12.4983 -12.4983 -1.0911 -1.0911 -1.0339 -1.0339 -0.4650 -0.4650 -0.3531 -0.3531 -0.3376 -0.3376 1.0911 1.0911 3.5365 3.5365 5.9902 5.9902 6.5142 6.5142 9.5765 9.5765 10.3913 10.3913 12.6977 12.6977 13.3022 13.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 8908 PWs) bands (ev): -38.1919 -38.1919 -38.1914 -38.1914 -13.5397 -13.5397 -13.5374 -13.5374 -12.5091 -12.5091 -12.5007 -12.5007 -12.4978 -12.4978 -1.0682 -1.0682 -1.0335 -1.0335 -0.4242 -0.4242 -0.3543 -0.3543 -0.3415 -0.3415 0.8963 0.8963 3.0844 3.0844 6.8709 6.8709 7.6487 7.6487 9.2657 9.2657 10.5428 10.5428 11.1126 11.1126 12.4416 12.4416 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 8899 PWs) bands (ev): -38.1922 -38.1922 -38.1911 -38.1911 -13.5393 -13.5393 -13.5377 -13.5377 -12.5087 -12.5087 -12.5004 -12.5004 -12.4983 -12.4983 -1.0911 -1.0911 -1.0339 -1.0339 -0.4650 -0.4650 -0.3531 -0.3531 -0.3376 -0.3376 1.0911 1.0911 3.5365 3.5365 5.9902 5.9902 6.5142 6.5142 9.5765 9.5765 10.3913 10.3913 12.6977 12.6977 13.3022 13.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 8910 PWs) bands (ev): -38.1925 -38.1925 -38.1908 -38.1908 -13.5387 -13.5387 -13.5381 -13.5381 -12.5084 -12.5084 -12.5002 -12.5002 -12.4985 -12.4985 -1.1333 -1.1333 -1.0277 -1.0277 -0.5049 -0.5049 -0.3511 -0.3511 -0.3152 -0.3152 1.3779 1.3779 4.1759 4.1759 5.3012 5.3012 5.6989 5.6989 8.1496 8.1496 11.8424 11.8424 12.2729 12.2729 14.8120 14.8120 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8490 0.8490 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8884 PWs) bands (ev): -38.1925 -38.1925 -38.1907 -38.1907 -13.5386 -13.5386 -13.5381 -13.5381 -12.5083 -12.5083 -12.5003 -12.5003 -12.4983 -12.4983 -1.1544 -1.1544 -1.0246 -1.0246 -0.5168 -0.5168 -0.3506 -0.3506 -0.3031 -0.3031 1.5347 1.5347 4.4979 4.4979 4.7300 4.7300 6.0928 6.0928 7.1055 7.1055 11.5491 11.5491 14.0436 14.0436 14.4371 14.4371 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 8884 PWs) bands (ev): -38.1920 -38.1920 -38.1912 -38.1912 -13.5390 -13.5390 -13.5377 -13.5377 -12.5084 -12.5084 -12.5002 -12.5002 -12.4983 -12.4983 -1.1085 -1.1085 -1.0310 -1.0310 -0.4821 -0.4821 -0.3545 -0.3545 -0.3260 -0.3260 1.3231 1.3231 3.5397 3.5397 5.4662 5.4662 6.6722 6.6722 8.2786 8.2786 12.3633 12.3633 12.5574 12.5574 12.7788 12.7788 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8899 PWs) bands (ev): -38.1922 -38.1922 -38.1911 -38.1911 -13.5393 -13.5393 -13.5377 -13.5377 -12.5087 -12.5087 -12.5004 -12.5004 -12.4983 -12.4983 -1.0911 -1.0911 -1.0339 -1.0339 -0.4650 -0.4650 -0.3531 -0.3531 -0.3376 -0.3376 1.0911 1.0911 3.5365 3.5365 5.9902 5.9902 6.5142 6.5142 9.5765 9.5765 10.3913 10.3913 12.6977 12.6977 13.3022 13.3022 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 8906 PWs) bands (ev): -38.1923 -38.1923 -38.1910 -38.1910 -13.5393 -13.5393 -13.5378 -13.5378 -12.5088 -12.5088 -12.5004 -12.5004 -12.4983 -12.4983 -1.0810 -1.0810 -1.0365 -1.0365 -0.4498 -0.4498 -0.3575 -0.3575 -0.3449 -0.3449 0.9851 0.9851 3.6442 3.6442 5.5626 5.5626 7.3640 7.3640 9.0906 9.0906 11.5525 11.5525 11.7761 11.7761 13.0481 13.0481 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 8894 PWs) bands (ev): -38.1918 -38.1918 -38.1915 -38.1915 -13.5386 -13.5386 -13.5379 -13.5379 -12.5081 -12.5081 -12.5000 -12.5000 -12.4985 -12.4985 -1.1174 -1.1174 -1.0311 -1.0311 -0.4910 -0.4910 -0.3477 -0.3477 -0.3306 -0.3306 1.5040 1.5040 3.7679 3.7679 5.1165 5.1165 5.7851 5.7851 9.2976 9.2976 11.0693 11.0693 12.8295 12.8295 13.4461 13.4461 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1731 ev ! total energy = -293.10971668 Ry Harris-Foulkes estimate = -293.10971668 Ry estimated scf accuracy < 3.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -106.32070751 Ry hartree contribution = 71.63064746 Ry xc contribution = -78.28175927 Ry ewald contribution = -180.13779574 Ry smearing contrib. (-TS) = -0.00010162 Ry convergence has been achieved in 7 iterations Writing output data file Li2CdSn.save init_run : 2.82s CPU 3.09s WALL ( 1 calls) electrons : 54.31s CPU 57.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.32s CPU 2.43s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 46.16s CPU 47.51s WALL ( 8 calls) sum_band : 7.35s CPU 7.93s WALL ( 8 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 8 calls) v_h : 0.00s CPU 0.00s WALL ( 8 calls) v_xc : 0.06s CPU 0.05s WALL ( 8 calls) newd : 0.72s CPU 1.24s WALL ( 8 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.20s WALL ( 748 calls) cegterg : 44.00s CPU 44.41s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.79s CPU 0.79s WALL ( 352 calls) addusdens : 0.52s CPU 1.00s WALL ( 8 calls) Called by *egterg: h_psi : 34.02s CPU 34.35s WALL ( 1550 calls) s_psi : 1.26s CPU 1.24s WALL ( 1550 calls) g_psi : 0.08s CPU 0.09s WALL ( 1154 calls) cdiaghg : 6.44s CPU 6.35s WALL ( 1462 calls) cegterg:over : 1.29s CPU 1.34s WALL ( 1154 calls) cegterg:upda : 1.39s CPU 1.40s WALL ( 1154 calls) cegterg:last : 0.32s CPU 0.37s WALL ( 355 calls) cdiaghg:chol : 0.42s CPU 0.39s WALL ( 1462 calls) cdiaghg:inve : 0.20s CPU 0.19s WALL ( 1462 calls) cdiaghg:para : 0.35s CPU 0.38s WALL ( 2924 calls) Called by h_psi: h_psi:vloc : 31.49s CPU 31.85s WALL ( 1550 calls) h_psi:vnl : 2.39s CPU 2.39s WALL ( 1550 calls) add_vuspsi : 1.06s CPU 1.13s WALL ( 1550 calls) General routines calbec : 1.65s CPU 1.58s WALL ( 1902 calls) fft : 0.12s CPU 0.15s WALL ( 242 calls) ffts : 0.02s CPU 0.02s WALL ( 64 calls) fftw : 34.48s CPU 34.96s WALL ( 199160 calls) interpolate : 0.05s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 11.25s CPU 11.47s WALL ( 199466 calls) PWSCF : 1m 1.69s CPU 1m 7.59s WALL This run was terminated on: 16:53: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=