Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 52 14 2880 1489 223 Max 81 53 15 2886 1508 228 Sum 2905 1891 535 103811 53977 8099 bravais-lattice index = 14 lattice parameter (alat) = 8.1337 a.u. unit-cell volume = 380.4928 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 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)= 8.133681 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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 atomic species valence mass pseudopotential Cd 12.00 112.41100 Cd( 1.00) Li 3.00 6.94100 Li( 1.00) P 5.00 30.97380 P( 1.00) 6 Sym. Ops. (no inversion) found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 103811 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 53977 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 400, 28) NL pseudopotentials 0.25 Mb ( 200, 82) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2881) G-vector shells 0.00 Mb ( 655) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.68 Mb ( 400, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) Arrays for rho mixing 1.27 Mb ( 10368, 8) Initial potential from superposition of free atoms starting charge 19.99137, renormalised to 20.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 5.2 secs per-process dynamical memory: 6.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 3.9 total cpu time spent up to now is 18.4 secs total energy = -129.29284305 Ry Harris-Foulkes estimate = -129.30721929 Ry estimated scf accuracy < 0.03484807 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.6 secs total energy = -129.29736708 Ry Harris-Foulkes estimate = -129.30081793 Ry estimated scf accuracy < 0.00631910 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-05, avg # of iterations = 2.3 total cpu time spent up to now is 28.9 secs total energy = -129.29910363 Ry Harris-Foulkes estimate = -129.29951270 Ry estimated scf accuracy < 0.00088206 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-06, avg # of iterations = 3.2 total cpu time spent up to now is 34.8 secs total energy = -129.29933407 Ry Harris-Foulkes estimate = -129.29934060 Ry estimated scf accuracy < 0.00002019 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.1 total cpu time spent up to now is 41.5 secs total energy = -129.29934673 Ry Harris-Foulkes estimate = -129.29934745 Ry estimated scf accuracy < 0.00000248 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-08, avg # of iterations = 3.0 total cpu time spent up to now is 48.1 secs total energy = -129.29934728 Ry Harris-Foulkes estimate = -129.29934790 Ry estimated scf accuracy < 0.00000104 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 54.1 secs total energy = -129.29934755 Ry Harris-Foulkes estimate = -129.29934756 Ry estimated scf accuracy < 0.00000002 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6735 PWs) bands (ev): -38.9972 -38.9972 -3.6663 -3.6663 -2.2585 -2.2585 -2.2585 -2.2585 -1.6028 -1.6028 -1.5566 -1.5566 -1.5566 -1.5566 6.2018 6.2018 6.3009 6.3009 6.3009 6.3009 6.3627 6.3627 11.6130 11.6130 11.6635 11.6635 11.6635 11.6635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 6693 PWs) bands (ev): -38.9972 -38.9972 -3.5182 -3.5182 -2.2658 -2.2590 -2.2515 -2.2515 -1.5952 -1.5952 -1.5702 -1.5702 -1.5559 -1.5475 4.5759 4.5759 6.2554 6.2554 6.3099 6.3122 7.7861 7.7861 11.3717 11.3718 11.5224 11.5410 11.5421 11.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.1255 -3.1255 -2.2783 -2.2702 -2.2386 -2.2386 -1.6181 -1.6181 -1.5601 -1.5601 -1.5421 -1.5319 2.9587 2.9587 6.3310 6.3310 6.3614 6.3646 8.7016 8.7016 10.5163 10.5163 10.7092 10.7185 11.1184 11.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -2.7096 -2.7096 -2.2883 -2.2848 -2.2332 -2.2332 -1.6480 -1.6480 -1.5435 -1.5435 -1.5237 -1.5193 1.8943 1.8943 6.4296 6.4296 6.4399 6.4415 9.0469 9.0469 9.8283 9.8283 10.0163 10.0183 10.8941 10.8941 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 0.9986 0.9986 0.9970 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 6693 PWs) bands (ev): -38.9972 -38.9972 -3.5182 -3.5182 -2.2658 -2.2590 -2.2515 -2.2515 -1.5952 -1.5952 -1.5702 -1.5702 -1.5559 -1.5475 4.5759 4.5759 6.2554 6.2554 6.3099 6.3122 7.7861 7.7861 11.3717 11.3718 11.5224 11.5410 11.5421 11.5421 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 6659 PWs) bands (ev): -38.9971 -38.9971 -3.4861 -3.4861 -2.2541 -2.2541 -2.2484 -2.2484 -1.5907 -1.5907 -1.5660 -1.5660 -1.5463 -1.5463 4.7085 4.7085 5.8583 5.8583 5.9325 5.9325 8.2075 8.2075 10.9756 10.9756 11.8158 11.8159 11.9031 11.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 6684 PWs) bands (ev): -38.9970 -38.9970 -3.2351 -3.2345 -2.2537 -2.2500 -2.2100 -2.2095 -1.5846 -1.5829 -1.5592 -1.5568 -1.5188 -1.5133 3.5076 3.5085 5.6822 5.6824 5.9217 5.9233 8.4169 8.4174 10.4737 10.5220 11.6686 11.6872 11.7676 11.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 6707 PWs) bands (ev): -38.9969 -38.9969 -2.9354 -2.9300 -2.2534 -2.2525 -2.1420 -2.1327 -1.5939 -1.5918 -1.5372 -1.5367 -1.4469 -1.4461 2.3019 2.3035 5.7591 5.7609 5.7945 5.7966 8.3851 8.3973 10.2581 10.2793 11.0015 11.0022 11.9772 12.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 6711 PWs) bands (ev): -38.9969 -38.9968 -2.8190 -2.8102 -2.2596 -2.2565 -2.1194 -2.1010 -1.6052 -1.6025 -1.5367 -1.5332 -1.4116 -1.4048 1.9193 1.9204 5.4126 5.4143 6.1228 6.1263 8.7680 8.7911 10.0237 10.0278 10.4351 10.4363 12.1618 12.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 6702 PWs) bands (ev): -38.9969 -38.9969 -2.9802 -2.9779 -2.2695 -2.2603 -2.1835 -2.1816 -1.6105 -1.6096 -1.5603 -1.5540 -1.4730 -1.4680 2.6052 2.6053 5.2302 5.2318 6.5046 6.5091 9.4690 9.5317 9.5915 9.6241 10.3699 10.3760 12.0364 12.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.6697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 6703 PWs) bands (ev): -38.9971 -38.9971 -3.3073 -3.3071 -2.2696 -2.2598 -2.2357 -2.2343 -1.5947 -1.5926 -1.5835 -1.5768 -1.5298 -1.5237 3.7454 3.7459 5.5334 5.5361 6.5781 6.5812 8.6822 8.6893 10.6168 10.6520 10.9134 10.9365 11.7781 11.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0126 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 6703 PWs) bands (ev): -38.9970 -38.9970 -3.1255 -3.1255 -2.2783 -2.2702 -2.2386 -2.2386 -1.6181 -1.6181 -1.5601 -1.5601 -1.5421 -1.5319 2.9587 2.9587 6.3310 6.3310 6.3614 6.3646 8.7016 8.7016 10.5163 10.5163 10.7092 10.7185 11.1184 11.1184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 6684 PWs) bands (ev): -38.9970 -38.9970 -3.2351 -3.2345 -2.2537 -2.2500 -2.2100 -2.2095 -1.5846 -1.5829 -1.5592 -1.5568 -1.5188 -1.5133 3.5076 3.5085 5.6822 5.6824 5.9217 5.9233 8.4169 8.4174 10.4737 10.5220 11.6686 11.6872 11.7676 11.7730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 6735 PWs) bands (ev): -38.9970 -38.9970 -3.2308 -3.2308 -2.2398 -2.2398 -2.1048 -2.1048 -1.5693 -1.5693 -1.5090 -1.5090 -1.4106 -1.4106 3.7450 3.7450 5.1177 5.1177 5.2008 5.2008 7.0367 7.0367 11.5320 11.5320 12.1429 12.1429 12.6650 12.6651 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 6733 PWs) bands (ev): -38.9969 -38.9968 -3.1493 -3.1446 -2.2372 -2.2358 -2.0103 -1.9995 -1.5663 -1.5643 -1.4986 -1.4948 -1.1713 -1.1660 2.9987 3.0022 4.7265 4.7278 5.0247 5.0262 6.6876 6.6881 11.5187 11.5311 12.5277 12.5411 12.7143 12.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 6733 PWs) bands (ev): -38.9968 -38.9968 -3.0417 -3.0314 -2.2426 -2.2385 -1.9909 -1.9654 -1.5743 -1.5718 -1.5116 -1.5038 -1.0414 -1.0264 2.4301 2.4323 4.0952 4.0960 5.3205 5.3238 7.4489 7.4503 11.4589 11.4764 11.9906 11.9918 13.1368 13.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 6693 PWs) bands (ev): -38.9968 -38.9968 -2.9578 -2.9485 -2.2560 -2.2485 -2.0545 -2.0343 -1.5905 -1.5900 -1.5376 -1.5307 -1.2516 -1.2393 2.4411 2.4414 4.1784 4.1804 5.9418 5.9467 8.4281 8.4340 10.6870 10.7091 11.1059 11.1099 12.8733 12.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 6702 PWs) bands (ev): -38.9969 -38.9969 -2.9802 -2.9779 -2.2695 -2.2603 -2.1835 -2.1816 -1.6105 -1.6096 -1.5603 -1.5540 -1.4730 -1.4680 2.6052 2.6053 5.2302 5.2318 6.5046 6.5091 9.4690 9.5317 9.5915 9.6241 10.3699 10.3760 12.0364 12.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.6697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 6715 PWs) bands (ev): -38.9969 -38.9969 -2.7096 -2.7096 -2.2883 -2.2848 -2.2332 -2.2332 -1.6480 -1.6480 -1.5435 -1.5435 -1.5237 -1.5193 1.8943 1.8943 6.4296 6.4296 6.4399 6.4415 9.0469 9.0469 9.8283 9.8283 10.0163 10.0183 10.8941 10.8941 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 0.9986 0.9986 0.9970 0.9966 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 6707 PWs) bands (ev): -38.9969 -38.9969 -2.9354 -2.9300 -2.2534 -2.2525 -2.1420 -2.1327 -1.5939 -1.5918 -1.5372 -1.5367 -1.4469 -1.4461 2.3019 2.3035 5.7591 5.7609 5.7945 5.7966 8.3851 8.3973 10.2581 10.2793 11.0015 11.0022 11.9772 12.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 6733 PWs) bands (ev): -38.9969 -38.9968 -3.1493 -3.1446 -2.2372 -2.2358 -2.0103 -1.9995 -1.5663 -1.5643 -1.4986 -1.4948 -1.1713 -1.1660 2.9987 3.0022 4.7265 4.7278 5.0247 5.0262 6.6876 6.6881 11.5187 11.5311 12.5278 12.5411 12.7143 12.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 6722 PWs) bands (ev): -38.9968 -38.9968 -3.2363 -3.2363 -2.2299 -2.2299 -1.9335 -1.9335 -1.5576 -1.5576 -1.4652 -1.4652 -0.8327 -0.8327 3.2275 3.2275 4.5976 4.5976 4.6815 4.6815 5.1710 5.1710 11.2897 11.2897 13.8504 13.8504 14.0617 14.0617 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 6741 PWs) bands (ev): -38.9968 -38.9968 -3.1966 -3.1903 -2.2318 -2.2294 -1.9335 -1.9169 -1.5622 -1.5588 -1.4753 -1.4692 -0.7474 -0.7362 3.2313 3.2464 3.4928 3.5053 4.7503 4.7521 6.1054 6.1070 11.5355 11.5363 13.4881 13.4945 13.7629 13.7706 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 6733 PWs) bands (ev): -38.9968 -38.9968 -3.0417 -3.0314 -2.2426 -2.2385 -1.9909 -1.9654 -1.5743 -1.5718 -1.5116 -1.5038 -1.0414 -1.0264 2.4301 2.4323 4.0952 4.0960 5.3205 5.3238 7.4489 7.4503 11.4589 11.4764 11.9906 11.9918 13.1368 13.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 6711 PWs) bands (ev): -38.9969 -38.9968 -2.8190 -2.8102 -2.2596 -2.2565 -2.1194 -2.1010 -1.6052 -1.6025 -1.5367 -1.5332 -1.4116 -1.4048 1.9193 1.9204 5.4126 5.4143 6.1228 6.1263 8.7680 8.7911 10.0237 10.0278 10.4351 10.4363 12.1618 12.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 6684 PWs) bands (ev): -38.9970 -38.9970 -3.2351 -3.2345 -2.2537 -2.2500 -2.2100 -2.2095 -1.5846 -1.5829 -1.5592 -1.5568 -1.5188 -1.5133 3.5076 3.5085 5.6822 5.6824 5.9217 5.9233 8.4169 8.4174 10.4737 10.5220 11.6686 11.6872 11.7676 11.7729 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 6703 PWs) bands (ev): -38.9971 -38.9971 -3.3073 -3.3071 -2.2696 -2.2598 -2.2357 -2.2343 -1.5947 -1.5926 -1.5835 -1.5768 -1.5298 -1.5237 3.7454 3.7459 5.5334 5.5361 6.5781 6.5812 8.6822 8.6893 10.6168 10.6520 10.9134 10.9365 11.7781 11.7953 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0126 0.0101 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 6727 PWs) bands (ev): -38.9969 -38.9969 -3.0867 -3.0824 -2.2508 -2.2439 -2.1132 -2.1082 -1.5788 -1.5687 -1.5438 -1.5399 -1.3981 -1.3947 2.9686 2.9711 4.8277 4.8295 5.8028 5.8056 8.1077 8.1104 10.5162 10.5603 11.9740 12.0291 12.0640 12.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -2.9888 -2.9775 -2.2504 -2.2428 -2.0323 -2.0089 -1.5799 -1.5685 -1.5298 -1.5268 -1.1958 -1.1838 2.3499 2.3521 4.5754 4.5806 5.2488 5.2513 8.5456 8.5521 9.9844 10.0029 12.1837 12.2311 12.6999 12.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 6707 PWs) bands (ev): -38.9969 -38.9969 -2.9354 -2.9300 -2.2534 -2.2525 -2.1420 -2.1327 -1.5939 -1.5918 -1.5372 -1.5367 -1.4469 -1.4461 2.3019 2.3035 5.7591 5.7609 5.7945 5.7966 8.3851 8.3973 10.2581 10.2793 11.0015 11.0022 11.9772 12.0018 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 6702 PWs) bands (ev): -38.9969 -38.9969 -2.9802 -2.9779 -2.2695 -2.2603 -2.1835 -2.1816 -1.6105 -1.6096 -1.5603 -1.5540 -1.4730 -1.4680 2.6052 2.6053 5.2302 5.2318 6.5046 6.5091 9.4690 9.5317 9.5915 9.6241 10.3699 10.3760 12.0364 12.0635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7387 0.6697 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 6727 PWs) bands (ev): -38.9969 -38.9969 -3.0867 -3.0824 -2.2508 -2.2439 -2.1132 -2.1082 -1.5788 -1.5687 -1.5438 -1.5399 -1.3981 -1.3947 2.9686 2.9711 4.8277 4.8295 5.8028 5.8056 8.1077 8.1104 10.5162 10.5603 11.9740 12.0291 12.0640 12.0979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 6733 PWs) bands (ev): -38.9969 -38.9968 -3.1493 -3.1446 -2.2372 -2.2358 -2.0103 -1.9995 -1.5663 -1.5643 -1.4986 -1.4948 -1.1713 -1.1660 2.9987 3.0022 4.7265 4.7278 5.0247 5.0262 6.6876 6.6881 11.5187 11.5311 12.5277 12.5411 12.7143 12.7201 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -3.1410 -3.1317 -2.2360 -2.2329 -1.9620 -1.9401 -1.5640 -1.5598 -1.4955 -1.4904 -0.8979 -0.8838 2.9562 2.9618 4.0461 4.0675 4.3369 4.3564 7.1322 7.1330 11.5729 11.6298 12.0175 12.0814 14.0064 14.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 6719 PWs) bands (ev): -38.9968 -38.9968 -3.0761 -3.0625 -2.2410 -2.2369 -1.9727 -1.9425 -1.5651 -1.5619 -1.5139 -1.5107 -0.8975 -0.8778 2.7808 2.7834 3.6986 3.7083 4.4876 4.4955 8.2204 8.2218 10.5918 10.6011 12.5421 12.5598 13.3663 13.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -2.9888 -2.9775 -2.2504 -2.2428 -2.0323 -2.0089 -1.5799 -1.5685 -1.5298 -1.5268 -1.1958 -1.1838 2.3499 2.3521 4.5754 4.5806 5.2488 5.2513 8.5456 8.5521 9.9844 10.0029 12.1836 12.2311 12.6999 12.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 6711 PWs) bands (ev): -38.9969 -38.9968 -2.8190 -2.8102 -2.2596 -2.2565 -2.1194 -2.1010 -1.6052 -1.6025 -1.5367 -1.5332 -1.4116 -1.4048 1.9193 1.9204 5.4126 5.4143 6.1228 6.1263 8.7680 8.7911 10.0237 10.0278 10.4351 10.4363 12.1618 12.1822 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -2.9888 -2.9775 -2.2504 -2.2428 -2.0323 -2.0089 -1.5799 -1.5685 -1.5298 -1.5268 -1.1958 -1.1838 2.3499 2.3521 4.5754 4.5806 5.2488 5.2513 8.5456 8.5521 9.9844 10.0029 12.1837 12.2311 12.6999 12.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 6716 PWs) bands (ev): -38.9968 -38.9968 -3.1410 -3.1317 -2.2360 -2.2329 -1.9620 -1.9401 -1.5640 -1.5598 -1.4955 -1.4904 -0.8979 -0.8838 2.9562 2.9618 4.0461 4.0675 4.3369 4.3564 7.1322 7.1330 11.5729 11.6298 12.0175 12.0814 14.0065 14.0222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 6741 PWs) bands (ev): -38.9968 -38.9968 -3.1966 -3.1903 -2.2318 -2.2294 -1.9335 -1.9169 -1.5622 -1.5588 -1.4753 -1.4692 -0.7474 -0.7362 3.2313 3.2464 3.4928 3.5053 4.7503 4.7521 6.1054 6.1070 11.5355 11.5363 13.4881 13.4945 13.7629 13.7705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 6733 PWs) bands (ev): -38.9968 -38.9968 -3.0417 -3.0314 -2.2426 -2.2385 -1.9909 -1.9654 -1.5743 -1.5718 -1.5116 -1.5038 -1.0414 -1.0264 2.4301 2.4323 4.0952 4.0960 5.3205 5.3238 7.4489 7.4503 11.4589 11.4764 11.9906 11.9918 13.1368 13.1417 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 6726 PWs) bands (ev): -38.9968 -38.9968 -2.9888 -2.9775 -2.2504 -2.2428 -2.0323 -2.0089 -1.5799 -1.5685 -1.5298 -1.5268 -1.1958 -1.1838 2.3499 2.3521 4.5754 4.5806 5.2488 5.2513 8.5456 8.5521 9.9844 10.0029 12.1837 12.2311 12.6999 12.7262 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 6693 PWs) bands (ev): -38.9968 -38.9968 -2.9578 -2.9485 -2.2560 -2.2485 -2.0545 -2.0343 -1.5905 -1.5900 -1.5376 -1.5307 -1.2516 -1.2393 2.4411 2.4414 4.1784 4.1804 5.9418 5.9467 8.4281 8.4340 10.6870 10.7091 11.1059 11.1099 12.8733 12.9013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 6719 PWs) bands (ev): -38.9968 -38.9968 -3.0761 -3.0625 -2.2410 -2.2369 -1.9727 -1.9425 -1.5651 -1.5619 -1.5139 -1.5107 -0.8975 -0.8778 2.7808 2.7834 3.6986 3.7083 4.4876 4.4955 8.2204 8.2218 10.5918 10.6011 12.5421 12.5598 13.3662 13.3892 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.5188 ev ! total energy = -129.29934755 Ry Harris-Foulkes estimate = -129.29934756 Ry estimated scf accuracy < 4.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -41.16902866 Ry hartree contribution = 32.12471722 Ry xc contribution = -30.82678435 Ry ewald contribution = -89.42816132 Ry smearing contrib. (-TS) = -0.00009044 Ry convergence has been achieved in 8 iterations Writing output data file LiCdP.save init_run : 4.94s CPU 2.67s WALL ( 1 calls) electrons : 105.86s CPU 54.83s WALL ( 1 calls) Called by init_run: wfcinit : 3.84s CPU 2.02s WALL ( 1 calls) potinit : 0.13s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 86.95s CPU 44.86s WALL ( 9 calls) sum_band : 16.35s CPU 8.51s WALL ( 9 calls) v_of_rho : 0.17s CPU 0.10s WALL ( 9 calls) v_h : 0.01s CPU 0.00s WALL ( 9 calls) v_xc : 0.16s CPU 0.10s WALL ( 9 calls) newd : 2.14s CPU 1.12s WALL ( 9 calls) mix_rho : 0.10s CPU 0.05s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.19s WALL ( 836 calls) cegterg : 83.63s CPU 43.18s WALL ( 396 calls) Called by sum_band: sum_band:bec : 2.84s CPU 1.43s WALL ( 396 calls) addusdens : 1.52s CPU 0.81s WALL ( 9 calls) Called by *egterg: h_psi : 66.14s CPU 34.35s WALL ( 1677 calls) s_psi : 1.84s CPU 0.88s WALL ( 1677 calls) g_psi : 0.08s CPU 0.05s WALL ( 1237 calls) cdiaghg : 13.54s CPU 6.90s WALL ( 1589 calls) cegterg:over : 1.71s CPU 0.88s WALL ( 1237 calls) cegterg:upda : 1.81s CPU 0.94s WALL ( 1237 calls) cegterg:last : 0.54s CPU 0.27s WALL ( 396 calls) cdiaghg:chol : 0.78s CPU 0.43s WALL ( 1589 calls) cdiaghg:inve : 0.16s CPU 0.08s WALL ( 1589 calls) cdiaghg:para : 0.97s CPU 0.45s WALL ( 3178 calls) Called by h_psi: h_psi:vloc : 62.15s CPU 32.22s WALL ( 1677 calls) h_psi:vnl : 3.92s CPU 2.08s WALL ( 1677 calls) add_vuspsi : 2.24s CPU 1.16s WALL ( 1677 calls) General routines calbec : 2.25s CPU 1.20s WALL ( 2073 calls) fft : 0.37s CPU 0.19s WALL ( 273 calls) ffts : 0.06s CPU 0.04s WALL ( 72 calls) fftw : 68.98s CPU 35.87s WALL ( 148328 calls) interpolate : 0.11s CPU 0.07s WALL ( 72 calls) Parallel routines fft_scatter : 32.53s CPU 16.99s WALL ( 148673 calls) PWSCF : 1m54.58s CPU 1m 3.02s WALL This run was terminated on: 15:41:59 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=