Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:51:19 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 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 1281 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) Pb 14.00 207.20000 Pb( 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 31.98589, renormalised to 32.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 53.9 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 = 1.44E-04, avg # of iterations = 5.1 total cpu time spent up to now is 20.9 secs total energy = -265.17161547 Ry Harris-Foulkes estimate = -265.21023134 Ry estimated scf accuracy < 0.04852735 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-04, avg # of iterations = 3.3 total cpu time spent up to now is 28.5 secs total energy = -265.18533950 Ry Harris-Foulkes estimate = -265.20341032 Ry estimated scf accuracy < 0.03081882 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-05, avg # of iterations = 2.8 total cpu time spent up to now is 34.9 secs total energy = -265.19263385 Ry Harris-Foulkes estimate = -265.19292614 Ry estimated scf accuracy < 0.00057988 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-06, avg # of iterations = 3.5 total cpu time spent up to now is 43.3 secs total energy = -265.19287005 Ry Harris-Foulkes estimate = -265.19292358 Ry estimated scf accuracy < 0.00010824 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 2.0 total cpu time spent up to now is 49.7 secs total energy = -265.19288907 Ry Harris-Foulkes estimate = -265.19288932 Ry estimated scf accuracy < 0.00000071 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.23E-09, avg # of iterations = 3.9 total cpu time spent up to now is 57.4 secs total energy = -265.19288957 Ry Harris-Foulkes estimate = -265.19288963 Ry estimated scf accuracy < 0.00000010 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-10, avg # of iterations = 2.1 total cpu time spent up to now is 63.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8873 PWs) bands (ev): -37.6317 -37.6317 -37.6244 -37.6244 -9.0789 -9.0789 -9.0789 -9.0789 -6.5478 -6.5478 -6.5276 -6.5276 -6.5276 -6.5276 -0.8840 -0.8840 -0.3667 -0.3667 -0.3667 -0.3667 0.2827 0.2827 0.3332 0.3332 0.3332 0.3332 8.0469 8.0469 8.2134 8.2134 9.8381 9.8381 9.8381 9.8381 12.1572 12.1572 12.1572 12.1572 12.2861 12.2861 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 0.0000 0.1750 ( 8948 PWs) bands (ev): -37.6313 -37.6313 -37.6248 -37.6248 -9.0782 -9.0782 -9.0766 -9.0766 -6.5445 -6.5445 -6.5267 -6.5267 -6.5236 -6.5236 -0.7358 -0.7358 -0.3720 -0.3720 -0.3658 -0.3658 0.2861 0.2861 0.3193 0.3193 0.3326 0.3326 6.6184 6.6184 8.5391 8.5391 9.6647 9.6647 9.9979 9.9979 11.9151 11.9151 12.3130 12.3130 12.6814 12.6814 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 0.0000 0.3499 ( 8931 PWs) bands (ev): -37.6303 -37.6303 -37.6258 -37.6258 -9.0767 -9.0767 -9.0715 -9.0715 -6.5382 -6.5382 -6.5233 -6.5233 -6.5144 -6.5144 -0.3853 -0.3853 -0.3718 -0.3718 -0.3212 -0.3212 0.2771 0.2771 0.3057 0.3057 0.3326 0.3326 4.8960 4.8960 8.5263 8.5263 9.4873 9.4873 10.2629 10.2629 11.0889 11.0889 11.3661 11.3661 12.3795 12.3795 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 0.0000 0.5249 ( 8907 PWs) bands (ev): -37.6288 -37.6288 -37.6272 -37.6272 -9.0754 -9.0754 -9.0673 -9.0673 -6.5349 -6.5349 -6.5188 -6.5188 -6.5069 -6.5069 -0.3973 -0.3973 -0.3663 -0.3663 0.1403 0.1403 0.2536 0.2536 0.3107 0.3107 0.3340 0.3340 3.7094 3.7094 8.5499 8.5499 9.5277 9.5277 10.4217 10.4217 10.5577 10.5577 10.6139 10.6139 12.1144 12.1144 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 0.1650-0.0583 ( 8948 PWs) bands (ev): -37.6313 -37.6313 -37.6248 -37.6248 -9.0782 -9.0782 -9.0766 -9.0766 -6.5445 -6.5445 -6.5267 -6.5267 -6.5236 -6.5236 -0.7358 -0.7358 -0.3720 -0.3720 -0.3658 -0.3658 0.2861 0.2861 0.3193 0.3193 0.3326 0.3326 6.6184 6.6184 8.5391 8.5391 9.6647 9.6647 9.9979 9.9979 11.9151 11.9151 12.3130 12.3130 12.6814 12.6814 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 0.1166 ( 8933 PWs) bands (ev): -37.6312 -37.6312 -37.6249 -37.6249 -9.0776 -9.0776 -9.0765 -9.0765 -6.5435 -6.5435 -6.5249 -6.5249 -6.5242 -6.5242 -0.7119 -0.7119 -0.3639 -0.3639 -0.3577 -0.3577 0.2884 0.2884 0.3223 0.3223 0.3380 0.3380 6.7417 6.7417 7.9992 7.9992 8.8778 8.8778 10.6552 10.6552 11.7181 11.7181 12.1977 12.1977 12.6938 12.6938 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 0.0580 0.0580 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): -37.6304 -37.6304 -37.6256 -37.6256 -9.0762 -9.0762 -9.0728 -9.0728 -6.5382 -6.5382 -6.5233 -6.5233 -6.5172 -6.5172 -0.5419 -0.5419 -0.3647 -0.3647 -0.2518 -0.2518 0.2944 0.2944 0.3273 0.3273 0.3633 0.3633 5.4782 5.4782 7.7758 7.7758 8.5839 8.5839 9.7890 9.7890 11.9321 11.9321 12.5390 12.5390 12.8110 12.8110 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): -37.6292 -37.6292 -37.6268 -37.6268 -9.0748 -9.0748 -9.0687 -9.0687 -6.5335 -6.5335 -6.5199 -6.5199 -6.5099 -6.5099 -0.4720 -0.4720 -0.3700 -0.3700 -0.0083 -0.0083 0.2959 0.2959 0.3230 0.3230 0.5178 0.5178 4.1482 4.1482 7.7009 7.7009 8.3431 8.3431 9.5864 9.5864 11.7737 11.7737 12.1712 12.1712 13.0496 13.0496 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): -37.6282 -37.6282 -37.6278 -37.6278 -9.0744 -9.0744 -9.0673 -9.0673 -6.5323 -6.5323 -6.5182 -6.5182 -6.5078 -6.5078 -0.4509 -0.4509 -0.3763 -0.3763 0.0683 0.0683 0.2913 0.2913 0.3160 0.3160 0.6316 0.6316 3.7053 3.7053 7.4635 7.4635 8.4766 8.4766 9.9972 9.9972 11.3439 11.3439 11.7813 11.7813 13.2874 13.2874 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): -37.6296 -37.6296 -37.6264 -37.6264 -9.0753 -9.0753 -9.0697 -9.0697 -6.5343 -6.5343 -6.5215 -6.5215 -6.5114 -6.5114 -0.4424 -0.4424 -0.3803 -0.3803 -0.0780 -0.0780 0.2840 0.2840 0.3046 0.3046 0.4307 0.4307 4.4780 4.4780 7.3390 7.3390 9.1111 9.1111 10.5771 10.5771 11.0775 11.0775 11.4151 11.4151 13.5170 13.5170 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): -37.6307 -37.6307 -37.6254 -37.6254 -9.0770 -9.0770 -9.0738 -9.0738 -6.5399 -6.5399 -6.5250 -6.5250 -6.5185 -6.5185 -0.5434 -0.5434 -0.3779 -0.3779 -0.3340 -0.3340 0.2907 0.2907 0.3011 0.3011 0.3489 0.3489 5.7316 5.7316 7.7701 7.7701 9.6063 9.6063 10.5539 10.5539 11.4091 11.4091 11.6195 11.6195 12.6275 12.6275 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): -37.6303 -37.6303 -37.6258 -37.6258 -9.0767 -9.0767 -9.0715 -9.0715 -6.5382 -6.5382 -6.5233 -6.5233 -6.5144 -6.5144 -0.3853 -0.3853 -0.3718 -0.3718 -0.3212 -0.3212 0.2771 0.2771 0.3057 0.3057 0.3326 0.3326 4.8960 4.8960 8.5263 8.5263 9.4873 9.4873 10.2629 10.2629 11.0889 11.0889 11.3661 11.3661 12.3795 12.3795 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 0.0583 ( 8932 PWs) bands (ev): -37.6304 -37.6304 -37.6256 -37.6256 -9.0762 -9.0762 -9.0728 -9.0728 -6.5382 -6.5382 -6.5233 -6.5233 -6.5172 -6.5172 -0.5419 -0.5419 -0.3647 -0.3647 -0.2518 -0.2518 0.2944 0.2944 0.3273 0.3273 0.3633 0.3633 5.4782 5.4782 7.7758 7.7758 8.5839 8.5839 9.7890 9.7890 11.9321 11.9321 12.5390 12.5390 12.8110 12.8110 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): -37.6301 -37.6301 -37.6259 -37.6259 -9.0745 -9.0745 -9.0723 -9.0723 -6.5362 -6.5362 -6.5207 -6.5207 -6.5167 -6.5167 -0.6234 -0.6234 -0.3562 -0.3562 -0.1191 -0.1191 0.3040 0.3040 0.3528 0.3528 0.5296 0.5296 5.7541 5.7541 6.9909 6.9909 7.6861 7.6861 8.3377 8.3377 12.2014 12.2014 13.4609 13.4609 14.3034 14.6013 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): -37.6294 -37.6294 -37.6266 -37.6266 -9.0732 -9.0732 -9.0701 -9.0701 -6.5324 -6.5324 -6.5206 -6.5206 -6.5115 -6.5115 -0.6262 -0.6262 -0.3565 -0.3565 -0.0228 -0.0228 0.3098 0.3098 0.3521 0.3521 0.8600 0.8600 4.8906 4.8906 6.6249 6.6249 7.2362 7.2362 8.1802 8.1802 12.5395 12.5395 13.5475 13.5475 14.2257 14.2257 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): -37.6284 -37.6284 -37.6276 -37.6276 -9.0724 -9.0724 -9.0686 -9.0686 -6.5293 -6.5293 -6.5184 -6.5184 -6.5103 -6.5103 -0.5815 -0.5815 -0.3651 -0.3651 0.0215 0.0215 0.3070 0.3070 0.3355 0.3355 1.0756 1.0756 4.1811 4.1811 6.1021 6.1021 7.4171 7.4171 8.9607 8.9607 12.9635 12.9635 13.5222 13.5222 13.6371 13.6371 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 8906 PWs) bands (ev): -37.6287 -37.6287 -37.6273 -37.6273 -9.0733 -9.0733 -9.0685 -9.0685 -6.5297 -6.5297 -6.5191 -6.5191 -6.5106 -6.5106 -0.5133 -0.5133 -0.3760 -0.3760 0.0239 0.0239 0.2955 0.2955 0.3163 0.3163 0.8105 0.8105 4.2035 4.2035 6.2271 6.2271 8.1253 8.1253 9.7900 9.7900 12.0550 12.0550 12.7543 12.7543 13.9503 13.9503 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): -37.6296 -37.6296 -37.6264 -37.6264 -9.0753 -9.0753 -9.0697 -9.0697 -6.5343 -6.5343 -6.5215 -6.5215 -6.5114 -6.5114 -0.4424 -0.4424 -0.3803 -0.3803 -0.0780 -0.0780 0.2840 0.2840 0.3046 0.3046 0.4307 0.4307 4.4780 4.4780 7.3390 7.3390 9.1111 9.1111 10.5771 10.5771 11.0775 11.0775 11.4151 11.4151 13.5170 13.5170 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): -37.6288 -37.6288 -37.6272 -37.6272 -9.0754 -9.0754 -9.0673 -9.0673 -6.5349 -6.5349 -6.5188 -6.5188 -6.5069 -6.5069 -0.3973 -0.3973 -0.3663 -0.3663 0.1403 0.1403 0.2536 0.2536 0.3107 0.3107 0.3340 0.3340 3.7094 3.7094 8.5499 8.5499 9.5277 9.5277 10.4217 10.4217 10.5577 10.5577 10.6139 10.6139 12.1144 12.1144 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 0.4949-0.0000 ( 8927 PWs) bands (ev): -37.6292 -37.6292 -37.6268 -37.6268 -9.0748 -9.0748 -9.0687 -9.0687 -6.5335 -6.5335 -6.5199 -6.5199 -6.5099 -6.5099 -0.4720 -0.4720 -0.3700 -0.3700 -0.0083 -0.0083 0.2959 0.2959 0.3230 0.3230 0.5178 0.5178 4.1482 4.1482 7.7009 7.7009 8.3431 8.3431 9.5864 9.5864 11.7737 11.7737 12.1712 12.1712 13.0496 13.0496 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): -37.6294 -37.6294 -37.6266 -37.6266 -9.0732 -9.0732 -9.0701 -9.0701 -6.5324 -6.5324 -6.5206 -6.5206 -6.5115 -6.5115 -0.6262 -0.6262 -0.3565 -0.3565 -0.0228 -0.0228 0.3098 0.3098 0.3521 0.3521 0.8600 0.8600 4.8906 4.8906 6.6249 6.6249 7.2362 7.2362 8.1802 8.1802 12.5395 12.5395 13.5475 13.5475 14.2257 14.2257 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): -37.6292 -37.6292 -37.6267 -37.6267 -9.0721 -9.0721 -9.0702 -9.0702 -6.5323 -6.5323 -6.5220 -6.5220 -6.5086 -6.5086 -0.7054 -0.7054 -0.3488 -0.3488 -0.0035 -0.0035 0.3169 0.3169 0.3721 0.3721 1.2088 1.2088 5.2610 5.2610 6.3257 6.3257 6.5742 6.5742 7.0093 7.0093 12.2058 12.2058 14.8735 14.8735 15.8854 15.8854 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): -37.6289 -37.6289 -37.6270 -37.6270 -9.0715 -9.0715 -9.0698 -9.0698 -6.5303 -6.5303 -6.5214 -6.5214 -6.5084 -6.5084 -0.6844 -0.6844 -0.3523 -0.3523 0.0096 0.0096 0.3161 0.3161 0.3635 0.3635 1.3306 1.3306 5.0393 5.0393 5.4352 5.4352 6.7876 6.7876 7.7812 7.7812 12.5414 12.5414 14.4926 14.4926 15.4915 15.4915 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): -37.6284 -37.6284 -37.6276 -37.6276 -9.0724 -9.0724 -9.0686 -9.0686 -6.5293 -6.5293 -6.5184 -6.5184 -6.5103 -6.5103 -0.5815 -0.5815 -0.3651 -0.3651 0.0215 0.0215 0.3070 0.3070 0.3355 0.3355 1.0756 1.0756 4.1811 4.1811 6.1021 6.1021 7.4171 7.4171 8.9607 8.9607 12.9635 12.9635 13.5222 13.5222 13.6371 13.6371 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 8908 PWs) bands (ev): -37.6282 -37.6282 -37.6278 -37.6278 -9.0744 -9.0744 -9.0673 -9.0673 -6.5323 -6.5323 -6.5182 -6.5182 -6.5078 -6.5078 -0.4509 -0.4509 -0.3763 -0.3763 0.0683 0.0683 0.2913 0.2913 0.3160 0.3160 0.6316 0.6316 3.7053 3.7053 7.4635 7.4635 8.4766 8.4766 9.9972 9.9972 11.3439 11.3439 11.7813 11.7813 13.2874 13.2874 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): -37.6304 -37.6304 -37.6256 -37.6256 -9.0762 -9.0762 -9.0728 -9.0728 -6.5382 -6.5382 -6.5233 -6.5233 -6.5172 -6.5172 -0.5419 -0.5419 -0.3647 -0.3647 -0.2518 -0.2518 0.2944 0.2944 0.3273 0.3273 0.3633 0.3633 5.4782 5.4782 7.7758 7.7758 8.5839 8.5839 9.7890 9.7890 11.9321 11.9321 12.5390 12.5390 12.8110 12.8110 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): -37.6307 -37.6307 -37.6254 -37.6254 -9.0770 -9.0770 -9.0738 -9.0738 -6.5399 -6.5399 -6.5250 -6.5250 -6.5185 -6.5185 -0.5434 -0.5434 -0.3779 -0.3779 -0.3340 -0.3340 0.2907 0.2907 0.3011 0.3011 0.3489 0.3489 5.7316 5.7316 7.7701 7.7701 9.6063 9.6063 10.5539 10.5539 11.4091 11.4091 11.6195 11.6195 12.6275 12.6275 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): -37.6297 -37.6297 -37.6264 -37.6264 -9.0745 -9.0745 -9.0704 -9.0704 -6.5334 -6.5334 -6.5214 -6.5214 -6.5129 -6.5129 -0.5406 -0.5406 -0.3660 -0.3660 -0.0689 -0.0689 0.3029 0.3029 0.3259 0.3259 0.5549 0.5549 4.8546 4.8546 6.8787 6.8787 8.0477 8.0477 9.5625 9.5625 11.8484 11.8484 12.8091 12.8091 13.5868 13.5868 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): -37.6286 -37.6286 -37.6274 -37.6274 -9.0731 -9.0731 -9.0684 -9.0684 -6.5300 -6.5300 -6.5185 -6.5185 -6.5104 -6.5104 -0.5393 -0.5393 -0.3703 -0.3703 0.0211 0.0211 0.3054 0.3054 0.3221 0.3221 0.8918 0.8918 4.1286 4.1286 6.5814 6.5814 7.3093 7.3093 10.3016 10.3016 11.0837 11.0837 13.5530 13.5530 14.1759 14.1759 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): -37.6292 -37.6292 -37.6268 -37.6268 -9.0748 -9.0748 -9.0687 -9.0687 -6.5335 -6.5335 -6.5199 -6.5199 -6.5099 -6.5099 -0.4720 -0.4720 -0.3700 -0.3700 -0.0083 -0.0083 0.2959 0.2959 0.3230 0.3230 0.5178 0.5178 4.1482 4.1482 7.7009 7.7009 8.3431 8.3431 9.5864 9.5864 11.7737 11.7737 12.1712 12.1712 13.0496 13.0496 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): -37.6296 -37.6296 -37.6264 -37.6264 -9.0753 -9.0753 -9.0697 -9.0697 -6.5343 -6.5343 -6.5215 -6.5215 -6.5114 -6.5114 -0.4424 -0.4424 -0.3803 -0.3803 -0.0780 -0.0780 0.2840 0.2840 0.3046 0.3046 0.4307 0.4307 4.4780 4.4780 7.3390 7.3390 9.1111 9.1111 10.5771 10.5771 11.0775 11.0775 11.4151 11.4151 13.5170 13.5170 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): -37.6297 -37.6297 -37.6264 -37.6264 -9.0745 -9.0745 -9.0704 -9.0704 -6.5334 -6.5334 -6.5214 -6.5214 -6.5129 -6.5129 -0.5406 -0.5406 -0.3660 -0.3660 -0.0689 -0.0689 0.3029 0.3029 0.3259 0.3259 0.5549 0.5549 4.8546 4.8546 6.8787 6.8787 8.0477 8.0477 9.5625 9.5625 11.8484 11.8484 12.8091 12.8091 13.5868 13.5868 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): -37.6294 -37.6294 -37.6266 -37.6266 -9.0732 -9.0732 -9.0701 -9.0701 -6.5324 -6.5324 -6.5206 -6.5206 -6.5115 -6.5115 -0.6262 -0.6262 -0.3565 -0.3565 -0.0228 -0.0228 0.3098 0.3098 0.3521 0.3521 0.8600 0.8600 4.8906 4.8906 6.6249 6.6249 7.2362 7.2362 8.1802 8.1802 12.5395 12.5395 13.5475 13.5475 14.2257 14.2257 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): -37.6288 -37.6288 -37.6271 -37.6271 -9.0717 -9.0717 -9.0697 -9.0697 -6.5297 -6.5297 -6.5199 -6.5199 -6.5100 -6.5100 -0.6427 -0.6427 -0.3579 -0.3579 0.0087 0.0087 0.3140 0.3140 0.3485 0.3485 1.1899 1.1899 4.7358 4.7358 5.9147 5.9147 6.4729 6.4729 8.8229 8.8229 12.8162 12.8162 12.9724 12.9724 15.5999 15.5999 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 0.7770 0.7770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 8894 PWs) bands (ev): -37.6281 -37.6281 -37.6278 -37.6278 -9.0713 -9.0713 -9.0692 -9.0692 -6.5283 -6.5283 -6.5173 -6.5173 -6.5117 -6.5117 -0.6041 -0.6041 -0.3656 -0.3656 0.0223 0.0223 0.3133 0.3133 0.3306 0.3306 1.2253 1.2253 4.4354 4.4354 5.7408 5.7408 6.5329 6.5329 9.9951 9.9951 11.7236 11.7236 13.7658 13.7658 14.3739 14.3739 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): -37.6286 -37.6286 -37.6274 -37.6274 -9.0731 -9.0731 -9.0684 -9.0684 -6.5300 -6.5300 -6.5185 -6.5185 -6.5104 -6.5104 -0.5393 -0.5393 -0.3703 -0.3703 0.0211 0.0211 0.3054 0.3054 0.3221 0.3221 0.8918 0.8918 4.1286 4.1286 6.5814 6.5814 7.3093 7.3093 10.3016 10.3016 11.0837 11.0837 13.5530 13.5530 14.1759 14.1759 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): -37.6282 -37.6282 -37.6278 -37.6278 -9.0744 -9.0744 -9.0673 -9.0673 -6.5323 -6.5323 -6.5182 -6.5182 -6.5078 -6.5078 -0.4509 -0.4509 -0.3763 -0.3763 0.0683 0.0683 0.2913 0.2913 0.3160 0.3160 0.6316 0.6316 3.7053 3.7053 7.4635 7.4635 8.4766 8.4766 9.9972 9.9972 11.3439 11.3439 11.7813 11.7813 13.2874 13.2874 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): -37.6286 -37.6286 -37.6274 -37.6274 -9.0731 -9.0731 -9.0684 -9.0684 -6.5300 -6.5300 -6.5185 -6.5185 -6.5104 -6.5104 -0.5393 -0.5393 -0.3703 -0.3703 0.0211 0.0211 0.3054 0.3054 0.3221 0.3221 0.8918 0.8918 4.1286 4.1286 6.5814 6.5814 7.3093 7.3093 10.3016 10.3016 11.0837 11.0837 13.5530 13.5530 14.1759 14.1759 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): -37.6288 -37.6288 -37.6271 -37.6271 -9.0717 -9.0717 -9.0697 -9.0697 -6.5297 -6.5297 -6.5199 -6.5199 -6.5100 -6.5100 -0.6427 -0.6427 -0.3579 -0.3579 0.0087 0.0087 0.3140 0.3140 0.3485 0.3485 1.1899 1.1899 4.7358 4.7358 5.9147 5.9147 6.4729 6.4729 8.8229 8.8229 12.8162 12.8162 12.9724 12.9724 15.5999 15.6000 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 0.7770 0.7770 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 8884 PWs) bands (ev): -37.6289 -37.6289 -37.6270 -37.6270 -9.0715 -9.0715 -9.0698 -9.0698 -6.5303 -6.5303 -6.5214 -6.5214 -6.5084 -6.5084 -0.6844 -0.6844 -0.3523 -0.3523 0.0096 0.0096 0.3161 0.3161 0.3635 0.3635 1.3306 1.3306 5.0393 5.0393 5.4352 5.4352 6.7876 6.7876 7.7812 7.7812 12.5414 12.5414 14.4926 14.4926 15.4915 15.4915 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): -37.6284 -37.6284 -37.6276 -37.6276 -9.0724 -9.0724 -9.0686 -9.0686 -6.5293 -6.5293 -6.5184 -6.5184 -6.5103 -6.5103 -0.5815 -0.5815 -0.3651 -0.3651 0.0215 0.0215 0.3070 0.3070 0.3355 0.3355 1.0756 1.0756 4.1811 4.1811 6.1021 6.1021 7.4171 7.4171 8.9607 8.9607 12.9635 12.9635 13.5222 13.5222 13.6371 13.6371 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 8899 PWs) bands (ev): -37.6286 -37.6286 -37.6274 -37.6274 -9.0731 -9.0731 -9.0684 -9.0684 -6.5300 -6.5300 -6.5185 -6.5185 -6.5104 -6.5104 -0.5393 -0.5393 -0.3703 -0.3703 0.0211 0.0211 0.3054 0.3054 0.3221 0.3221 0.8918 0.8918 4.1286 4.1286 6.5814 6.5814 7.3093 7.3093 10.3016 10.3016 11.0837 11.0837 13.5530 13.5530 14.1759 14.1759 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): -37.6287 -37.6287 -37.6273 -37.6273 -9.0733 -9.0733 -9.0685 -9.0685 -6.5297 -6.5297 -6.5191 -6.5191 -6.5106 -6.5106 -0.5133 -0.5133 -0.3760 -0.3760 0.0239 0.0239 0.2955 0.2955 0.3163 0.3163 0.8105 0.8105 4.2035 4.2035 6.2271 6.2271 8.1253 8.1253 9.7900 9.7900 12.0550 12.0550 12.7543 12.7543 13.9503 13.9503 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): -37.6281 -37.6281 -37.6278 -37.6278 -9.0713 -9.0713 -9.0692 -9.0692 -6.5283 -6.5283 -6.5173 -6.5173 -6.5117 -6.5117 -0.6041 -0.6041 -0.3656 -0.3656 0.0223 0.0223 0.3133 0.3133 0.3306 0.3306 1.2253 1.2253 4.4354 4.4354 5.7408 5.7408 6.5329 6.5329 9.9951 9.9951 11.7236 11.7236 13.7658 13.7658 14.3739 14.3739 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 8.8399 ev ! total energy = -265.19288959 Ry Harris-Foulkes estimate = -265.19288959 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -82.66910100 Ry hartree contribution = 60.18445578 Ry xc contribution = -62.57036643 Ry ewald contribution = -180.13779574 Ry smearing contrib. (-TS) = -0.00008220 Ry convergence has been achieved in 7 iterations Writing output data file Li2CdPb.save init_run : 3.22s CPU 3.51s WALL ( 1 calls) electrons : 55.24s CPU 57.89s WALL ( 1 calls) Called by init_run: wfcinit : 2.33s CPU 2.43s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 46.97s CPU 48.41s WALL ( 8 calls) sum_band : 7.44s CPU 7.96s 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 : 0.79s CPU 1.26s WALL ( 8 calls) mix_rho : 0.03s CPU 0.04s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.21s WALL ( 748 calls) cegterg : 44.84s CPU 45.23s WALL ( 352 calls) Called by sum_band: sum_band:bec : 0.80s CPU 0.79s WALL ( 352 calls) addusdens : 0.56s CPU 1.03s WALL ( 8 calls) Called by *egterg: h_psi : 34.56s CPU 35.00s WALL ( 1556 calls) s_psi : 1.19s CPU 1.25s WALL ( 1556 calls) g_psi : 0.08s CPU 0.09s WALL ( 1160 calls) cdiaghg : 6.22s CPU 6.44s WALL ( 1468 calls) cegterg:over : 1.49s CPU 1.38s WALL ( 1160 calls) cegterg:upda : 1.59s CPU 1.44s WALL ( 1160 calls) cegterg:last : 0.39s CPU 0.37s WALL ( 352 calls) cdiaghg:chol : 0.36s CPU 0.40s WALL ( 1468 calls) cdiaghg:inve : 0.19s CPU 0.19s WALL ( 1468 calls) cdiaghg:para : 0.36s CPU 0.39s WALL ( 2936 calls) Called by h_psi: h_psi:vloc : 32.00s CPU 32.46s WALL ( 1556 calls) h_psi:vnl : 2.40s CPU 2.43s WALL ( 1556 calls) add_vuspsi : 1.10s CPU 1.14s WALL ( 1556 calls) General routines calbec : 1.60s CPU 1.60s WALL ( 1908 calls) fft : 0.13s CPU 0.15s WALL ( 242 calls) ffts : 0.03s CPU 0.02s WALL ( 64 calls) fftw : 35.21s CPU 35.55s WALL ( 200608 calls) interpolate : 0.06s CPU 0.05s WALL ( 64 calls) Parallel routines fft_scatter : 11.64s CPU 11.84s WALL ( 200914 calls) PWSCF : 1m 3.32s CPU 1m10.93s WALL This run was terminated on: 16:52:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=