Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:40:55 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 & 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 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 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 102 66 18 4090 2110 313 Max 103 67 19 4093 2128 318 Sum 3679 2383 673 147271 76321 11311 bravais-lattice index = 14 lattice parameter (alat) = 9.1359 a.u. unit-cell volume = 539.1794 (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)= 9.135860 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) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 147271 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 76321 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 546, 40) NL pseudopotentials 0.40 Mb ( 273, 96) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4091) G-vector shells 0.01 Mb ( 820) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.33 Mb ( 546, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.12 Mb ( 96, 2, 40) Arrays for rho mixing 2.06 Mb ( 16875, 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 6.0 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 5.3 total cpu time spent up to now is 20.9 secs total energy = -265.15925622 Ry Harris-Foulkes estimate = -265.19168281 Ry estimated scf accuracy < 0.04242600 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.1 total cpu time spent up to now is 29.0 secs total energy = -265.17048462 Ry Harris-Foulkes estimate = -265.18646463 Ry estimated scf accuracy < 0.02781673 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-05, avg # of iterations = 3.0 total cpu time spent up to now is 35.8 secs total energy = -265.17711482 Ry Harris-Foulkes estimate = -265.17732483 Ry estimated scf accuracy < 0.00051554 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 4.1 total cpu time spent up to now is 44.6 secs total energy = -265.17732309 Ry Harris-Foulkes estimate = -265.17739141 Ry estimated scf accuracy < 0.00013247 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 2.1 total cpu time spent up to now is 51.5 secs total energy = -265.17734983 Ry Harris-Foulkes estimate = -265.17735008 Ry estimated scf accuracy < 0.00000172 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-09, avg # of iterations = 3.4 total cpu time spent up to now is 58.3 secs total energy = -265.17735024 Ry Harris-Foulkes estimate = -265.17735026 Ry estimated scf accuracy < 0.00000008 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-10, avg # of iterations = 3.0 total cpu time spent up to now is 65.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9505 PWs) bands (ev): -38.8360 -38.8360 -38.6993 -38.6993 -9.6056 -9.6056 -9.6056 -9.6056 -7.0879 -7.0879 -7.0534 -7.0534 -7.0534 -7.0534 -1.5309 -1.5309 -1.0234 -1.0234 -1.0234 -1.0234 -0.4327 -0.4327 -0.3078 -0.3078 -0.3078 -0.3078 8.1212 8.1212 8.1569 8.1569 9.7501 9.7501 9.7501 9.7501 10.5050 10.5050 10.6621 10.6621 10.6621 10.6621 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 0.2041 ( 9525 PWs) bands (ev): -38.8359 -38.8359 -38.6994 -38.6994 -9.6063 -9.6043 -9.6042 -9.6042 -7.0862 -7.0862 -7.0535 -7.0535 -7.0531 -7.0482 -1.4592 -1.4592 -1.0314 -1.0105 -0.9363 -0.9363 -0.3992 -0.3992 -0.3091 -0.2917 -0.2895 -0.2895 6.3448 6.3448 8.1810 8.1810 9.0273 9.0273 9.1223 9.1270 10.9152 10.9152 11.2552 11.2584 12.1017 12.1018 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 0.4082 ( 9531 PWs) bands (ev): -38.8357 -38.8357 -38.6996 -38.6996 -9.6056 -9.6037 -9.6015 -9.6015 -7.0827 -7.0827 -7.0539 -7.0539 -7.0477 -7.0427 -1.3894 -1.3894 -1.0281 -1.0072 -0.7248 -0.7248 -0.3745 -0.3745 -0.2926 -0.2752 -0.0342 -0.0342 4.3396 4.3396 7.7065 7.7065 8.6064 8.6087 8.6651 8.6651 10.4748 10.4748 10.5478 10.5503 12.5101 12.5101 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 0.9987 0.9985 0.9113 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 9558 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6043 -9.6043 -9.6001 -9.6001 -7.0810 -7.0810 -7.0541 -7.0541 -7.0425 -7.0425 -1.3775 -1.3775 -1.0168 -1.0168 -0.6475 -0.6475 -0.3771 -0.3771 -0.2748 -0.2748 0.3085 0.3085 3.3925 3.3925 7.5272 7.5272 8.4516 8.4516 8.5415 8.5415 10.1880 10.1880 10.1960 10.1960 12.5612 12.5612 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 0.1925-0.0680 ( 9525 PWs) bands (ev): -38.8359 -38.8359 -38.6994 -38.6994 -9.6063 -9.6043 -9.6042 -9.6042 -7.0862 -7.0862 -7.0535 -7.0535 -7.0531 -7.0482 -1.4592 -1.4592 -1.0314 -1.0105 -0.9363 -0.9363 -0.3992 -0.3992 -0.3091 -0.2917 -0.2895 -0.2895 6.3448 6.3448 8.1810 8.1810 9.0273 9.0273 9.1223 9.1270 10.9152 10.9152 11.2552 11.2584 12.1017 12.1017 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 0.1925 0.1361 ( 9521 PWs) bands (ev): -38.8359 -38.8359 -38.6994 -38.6994 -9.6053 -9.6053 -9.6036 -9.6036 -7.0857 -7.0857 -7.0538 -7.0538 -7.0494 -7.0494 -1.4381 -1.4381 -1.0143 -1.0143 -0.9119 -0.9119 -0.3841 -0.3841 -0.3139 -0.3139 -0.2681 -0.2681 6.4170 6.4170 7.5049 7.5049 8.0606 8.0606 9.9495 9.9495 10.4777 10.4777 11.3835 11.3835 12.0839 12.0839 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 0.1925 0.3402 ( 9500 PWs) bands (ev): -38.8357 -38.8357 -38.6996 -38.6996 -9.6051 -9.6035 -9.6018 -9.6017 -7.0831 -7.0826 -7.0531 -7.0527 -7.0474 -7.0440 -1.4083 -1.3487 -1.0169 -0.9915 -0.8175 -0.6722 -0.3560 -0.3543 -0.2999 -0.2962 -0.1079 -0.0483 4.8217 4.9407 6.7061 7.0049 7.3453 7.4280 9.7098 9.7293 10.4807 10.6838 11.5030 11.5305 12.1449 12.1500 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 0.1925-0.6804 ( 9534 PWs) bands (ev): -38.8355 -38.8355 -38.6997 -38.6997 -9.6040 -9.6035 -9.6004 -9.5996 -7.0808 -7.0799 -7.0539 -7.0517 -7.0430 -7.0424 -1.4071 -1.3132 -1.0089 -0.9904 -0.7509 -0.5536 -0.3604 -0.3584 -0.2787 -0.2777 0.3117 0.3945 3.5566 3.6749 6.1893 6.4689 7.2489 7.3216 9.3325 9.3472 10.9122 11.0244 11.4624 11.4738 12.8093 12.8264 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 0.1925-0.4763 ( 9519 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6047 -9.6032 -9.6008 -9.6000 -7.0811 -7.0805 -7.0538 -7.0520 -7.0454 -7.0418 -1.4129 -1.3137 -1.0020 -0.9997 -0.7786 -0.5662 -0.3632 -0.3592 -0.2829 -0.2761 0.1714 0.2704 3.8580 4.0026 6.0167 6.3032 7.7827 7.8430 9.2700 9.3075 10.9952 11.0417 11.4344 11.4401 13.0282 13.1690 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 0.1925-0.2722 ( 9511 PWs) bands (ev): -38.8358 -38.8358 -38.6995 -38.6995 -9.6058 -9.6035 -9.6025 -9.6025 -7.0838 -7.0838 -7.0534 -7.0531 -7.0502 -7.0448 -1.4303 -1.3650 -1.0183 -1.0012 -0.8823 -0.7282 -0.3758 -0.3608 -0.3005 -0.2902 -0.2194 -0.1441 5.2454 5.4353 6.5672 6.9234 8.6042 8.7235 9.4046 9.4419 11.0666 11.1215 11.4982 11.5478 11.7215 11.7922 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 0.9989 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 9531 PWs) bands (ev): -38.8357 -38.8357 -38.6996 -38.6996 -9.6056 -9.6037 -9.6015 -9.6015 -7.0827 -7.0827 -7.0539 -7.0539 -7.0477 -7.0427 -1.3894 -1.3894 -1.0281 -1.0072 -0.7248 -0.7248 -0.3745 -0.3745 -0.2926 -0.2752 -0.0342 -0.0342 4.3396 4.3396 7.7065 7.7065 8.6064 8.6087 8.6651 8.6651 10.4748 10.4748 10.5478 10.5503 12.5101 12.5101 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 0.9987 0.9985 0.9113 0.9113 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0680 ( 9500 PWs) bands (ev): -38.8357 -38.8357 -38.6996 -38.6996 -9.6051 -9.6035 -9.6018 -9.6017 -7.0831 -7.0826 -7.0531 -7.0527 -7.0474 -7.0440 -1.4083 -1.3487 -1.0169 -0.9915 -0.8175 -0.6722 -0.3560 -0.3543 -0.2999 -0.2962 -0.1079 -0.0483 4.8217 4.9407 6.7061 7.0049 7.3453 7.4280 9.7098 9.7293 10.4807 10.6838 11.5030 11.5305 12.1449 12.1500 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 0.3849 0.2722 ( 9493 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6032 -9.6032 -9.6010 -9.6010 -7.0817 -7.0817 -7.0518 -7.0518 -7.0432 -7.0432 -1.3563 -1.3563 -0.9938 -0.9938 -0.6732 -0.6732 -0.3329 -0.3329 -0.2951 -0.2951 0.1197 0.1197 4.5225 4.5225 6.2672 6.2672 6.7308 6.7308 9.0286 9.0286 9.6472 9.6472 13.0734 13.0734 13.9203 13.9203 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 0.3849-0.7485 ( 9525 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6026 -9.6024 -9.6007 -9.5992 -7.0806 -7.0791 -7.0530 -7.0487 -7.0426 -7.0406 -1.3870 -1.3009 -0.9955 -0.9680 -0.7236 -0.5412 -0.3438 -0.3135 -0.2955 -0.2704 0.4807 0.5480 3.6445 3.8324 5.4485 5.7845 6.3738 6.4535 8.9897 9.0398 10.2469 10.3861 13.1691 13.2484 13.8847 13.8917 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 0.3849-0.5443 ( 9511 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6034 -9.6022 -9.6008 -9.5986 -7.0800 -7.0783 -7.0536 -7.0474 -7.0454 -7.0405 -1.4081 -1.2794 -0.9938 -0.9586 -0.7826 -0.5145 -0.3497 -0.3336 -0.2790 -0.2697 0.5223 0.6218 3.5281 3.8507 4.9273 5.3732 6.8388 6.8896 9.1215 9.1373 11.9945 12.0930 12.5559 12.7418 13.3236 13.3890 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 0.3849-0.3402 ( 9519 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6047 -9.6032 -9.6008 -9.6000 -7.0811 -7.0805 -7.0538 -7.0520 -7.0454 -7.0418 -1.4129 -1.3137 -1.0020 -0.9997 -0.7786 -0.5662 -0.3632 -0.3592 -0.2829 -0.2761 0.1714 0.2704 3.8580 4.0026 6.0167 6.3032 7.7827 7.8430 9.2700 9.3075 10.9952 11.0417 11.4344 11.4402 13.0281 13.1690 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 = 0.0000-0.5774 0.2041 ( 9558 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6043 -9.6043 -9.6001 -9.6001 -7.0810 -7.0810 -7.0541 -7.0541 -7.0425 -7.0425 -1.3775 -1.3775 -1.0168 -1.0168 -0.6475 -0.6475 -0.3771 -0.3771 -0.2748 -0.2748 0.3085 0.3085 3.3925 3.3925 7.5272 7.5272 8.4516 8.4516 8.5415 8.5415 10.1880 10.1880 10.1960 10.1960 12.5612 12.5612 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 = 0.0000-0.5774 0.4082 ( 9534 PWs) bands (ev): -38.8355 -38.8355 -38.6997 -38.6997 -9.6040 -9.6035 -9.6004 -9.5996 -7.0808 -7.0799 -7.0539 -7.0517 -7.0430 -7.0424 -1.4071 -1.3132 -1.0089 -0.9904 -0.7509 -0.5536 -0.3604 -0.3584 -0.2787 -0.2777 0.3117 0.3945 3.5566 3.6749 6.1893 6.4689 7.2489 7.3216 9.3325 9.3472 10.9122 11.0244 11.4624 11.4738 12.8092 12.8264 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 = 0.0000-0.5774 0.6124 ( 9525 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6026 -9.6024 -9.6007 -9.5992 -7.0806 -7.0791 -7.0530 -7.0487 -7.0426 -7.0406 -1.3870 -1.3009 -0.9955 -0.9680 -0.7236 -0.5412 -0.3438 -0.3135 -0.2955 -0.2704 0.4807 0.5480 3.6445 3.8324 5.4485 5.7845 6.3738 6.4535 8.9897 9.0398 10.2469 10.3861 13.1691 13.2484 13.8847 13.8917 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 = 0.0000-0.5774-0.4082 ( 9528 PWs) bands (ev): -38.8354 -38.8354 -38.6998 -38.6998 -9.6019 -9.6019 -9.5999 -9.5999 -7.0799 -7.0799 -7.0509 -7.0509 -7.0397 -7.0397 -1.3422 -1.3422 -0.9839 -0.9839 -0.6060 -0.6060 -0.3289 -0.3289 -0.2718 -0.2718 0.6455 0.6455 3.4662 3.4662 5.8073 5.8073 6.2607 6.2607 8.6191 8.6191 9.4285 9.4285 14.4669 14.4669 15.6300 15.6300 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 0.9967 0.9967 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 9500 PWs) bands (ev): -38.8357 -38.8357 -38.6996 -38.6996 -9.6051 -9.6035 -9.6018 -9.6017 -7.0831 -7.0826 -7.0531 -7.0527 -7.0474 -7.0440 -1.4083 -1.3487 -1.0169 -0.9915 -0.8175 -0.6722 -0.3560 -0.3543 -0.2999 -0.2962 -0.1079 -0.0483 4.8217 4.9407 6.7061 7.0049 7.3453 7.4280 9.7098 9.7293 10.4807 10.6838 11.5030 11.5305 12.1449 12.1500 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 = 0.1667 0.2887-0.0000 ( 9511 PWs) bands (ev): -38.8358 -38.8358 -38.6995 -38.6995 -9.6058 -9.6035 -9.6025 -9.6025 -7.0838 -7.0838 -7.0534 -7.0531 -7.0502 -7.0448 -1.4303 -1.3650 -1.0183 -1.0012 -0.8823 -0.7282 -0.3758 -0.3608 -0.3005 -0.2902 -0.2194 -0.1441 5.2454 5.4353 6.5672 6.9234 8.6042 8.7235 9.4046 9.4419 11.0666 11.1215 11.4982 11.5478 11.7215 11.7922 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 0.9989 0.1229 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 9509 PWs) bands (ev): -38.8355 -38.8355 -38.6997 -38.6997 -9.6040 -9.6027 -9.6009 -9.5997 -7.0813 -7.0798 -7.0533 -7.0502 -7.0442 -7.0423 -1.4055 -1.2978 -0.9968 -0.9770 -0.7866 -0.5476 -0.3489 -0.3353 -0.2935 -0.2785 0.2257 0.3255 4.0228 4.2629 5.5437 5.9622 6.6806 6.9228 9.9392 9.9974 10.5372 10.8230 11.4974 11.6040 13.4954 13.6673 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 = 0.1667 0.2887-0.6124 ( 9518 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6031 -9.6026 -9.6007 -9.5986 -7.0804 -7.0780 -7.0536 -7.0482 -7.0432 -7.0419 -1.4084 -1.2789 -0.9878 -0.9657 -0.7834 -0.5112 -0.3499 -0.3311 -0.2829 -0.2708 0.5259 0.6221 3.5022 3.7713 5.2030 5.6347 6.3098 6.5249 9.9848 10.0250 10.9155 11.1004 12.2603 12.5102 13.1905 13.3072 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 = 0.1667-0.6736 0.1361 ( 9534 PWs) bands (ev): -38.8355 -38.8355 -38.6997 -38.6997 -9.6040 -9.6035 -9.6004 -9.5996 -7.0808 -7.0799 -7.0539 -7.0517 -7.0430 -7.0424 -1.4071 -1.3132 -1.0089 -0.9904 -0.7509 -0.5536 -0.3604 -0.3584 -0.2787 -0.2777 0.3117 0.3945 3.5566 3.6749 6.1893 6.4689 7.2489 7.3216 9.3325 9.3472 10.9122 11.0244 11.4624 11.4738 12.8092 12.8264 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 = 0.1667-0.6736 0.3402 ( 9519 PWs) bands (ev): -38.8356 -38.8356 -38.6997 -38.6997 -9.6047 -9.6032 -9.6008 -9.6000 -7.0811 -7.0805 -7.0538 -7.0520 -7.0454 -7.0418 -1.4129 -1.3137 -1.0020 -0.9997 -0.7786 -0.5662 -0.3632 -0.3592 -0.2829 -0.2761 0.1714 0.2704 3.8580 4.0026 6.0167 6.3032 7.7827 7.8430 9.2700 9.3075 10.9952 11.0417 11.4344 11.4401 13.0282 13.1690 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 = 0.1667-0.6736 0.5443 ( 9509 PWs) bands (ev): -38.8355 -38.8355 -38.6997 -38.6997 -9.6040 -9.6027 -9.6009 -9.5997 -7.0813 -7.0798 -7.0533 -7.0502 -7.0442 -7.0423 -1.4055 -1.2978 -0.9968 -0.9770 -0.7866 -0.5476 -0.3489 -0.3353 -0.2935 -0.2785 0.2257 0.3255 4.0228 4.2629 5.5437 5.9622 6.6806 6.9228 9.9392 9.9974 10.5372 10.8230 11.4974 11.6040 13.4954 13.6673 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 = 0.1667-0.6736-0.4763 ( 9525 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6026 -9.6024 -9.6007 -9.5992 -7.0806 -7.0791 -7.0530 -7.0487 -7.0426 -7.0406 -1.3870 -1.3009 -0.9955 -0.9680 -0.7236 -0.5412 -0.3438 -0.3135 -0.2955 -0.2704 0.4807 0.5480 3.6445 3.8324 5.4485 5.7845 6.3738 6.4535 8.9897 9.0398 10.2469 10.3861 13.1691 13.2484 13.8847 13.8917 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 = 0.1667-0.6736-0.2722 ( 9508 PWs) bands (ev): -38.8354 -38.8354 -38.6998 -38.6998 -9.6026 -9.6014 -9.6014 -9.5984 -7.0804 -7.0776 -7.0534 -7.0461 -7.0437 -7.0405 -1.3972 -1.2808 -0.9838 -0.9606 -0.7541 -0.5106 -0.3442 -0.3027 -0.2986 -0.2659 0.6537 0.7299 3.4325 3.6959 5.2378 5.6895 5.8267 5.8779 9.7234 9.7915 10.4768 10.6793 12.6903 12.7237 13.6727 13.7346 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 = 0.1667-0.6736-0.0680 ( 9518 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6031 -9.6026 -9.6007 -9.5986 -7.0804 -7.0780 -7.0536 -7.0482 -7.0432 -7.0419 -1.4084 -1.2789 -0.9878 -0.9657 -0.7834 -0.5112 -0.3499 -0.3311 -0.2829 -0.2708 0.5259 0.6221 3.5022 3.7713 5.2030 5.6347 6.3098 6.5249 9.9848 10.0250 10.9155 11.1004 12.2603 12.5102 13.1905 13.3072 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 = 0.3333-0.5774 0.0000 ( 9511 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6034 -9.6022 -9.6008 -9.5986 -7.0800 -7.0783 -7.0536 -7.0474 -7.0454 -7.0405 -1.4081 -1.2794 -0.9938 -0.9586 -0.7826 -0.5145 -0.3497 -0.3336 -0.2790 -0.2697 0.5223 0.6218 3.5281 3.8507 4.9273 5.3732 6.8388 6.8896 9.1215 9.1373 11.9945 12.0930 12.5559 12.7418 13.3236 13.3890 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 = 0.3333-0.5774 0.2041 ( 9518 PWs) bands (ev): -38.8355 -38.8355 -38.6998 -38.6998 -9.6031 -9.6026 -9.6007 -9.5986 -7.0804 -7.0780 -7.0536 -7.0482 -7.0432 -7.0419 -1.4084 -1.2789 -0.9878 -0.9657 -0.7834 -0.5112 -0.3499 -0.3311 -0.2829 -0.2708 0.5259 0.6221 3.5022 3.7713 5.2030 5.6347 6.3098 6.5249 9.9848 10.0250 10.9155 11.1004 12.2603 12.5102 13.1905 13.3072 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 8.6968 ev ! total energy = -265.17735026 Ry Harris-Foulkes estimate = -265.17735027 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -97.69734644 Ry hartree contribution = 66.92183923 Ry xc contribution = -62.54757440 Ry ewald contribution = -171.85422389 Ry smearing contrib. (-TS) = -0.00004477 Ry convergence has been achieved in 7 iterations Writing output data file Li2CdPb.save init_run : 6.08s CPU 3.27s WALL ( 1 calls) electrons : 113.84s CPU 59.62s WALL ( 1 calls) Called by init_run: wfcinit : 4.83s CPU 2.52s WALL ( 1 calls) potinit : 0.16s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 93.54s CPU 48.60s WALL ( 8 calls) sum_band : 17.43s CPU 9.30s WALL ( 8 calls) v_of_rho : 0.25s CPU 0.14s WALL ( 8 calls) v_h : 0.01s CPU 0.01s WALL ( 8 calls) v_xc : 0.24s CPU 0.13s WALL ( 8 calls) newd : 2.51s CPU 1.54s WALL ( 8 calls) mix_rho : 0.19s CPU 0.10s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.22s WALL ( 544 calls) cegterg : 89.94s CPU 46.74s WALL ( 256 calls) Called by sum_band: sum_band:bec : 1.94s CPU 0.99s WALL ( 256 calls) addusdens : 1.80s CPU 1.21s WALL ( 8 calls) Called by *egterg: h_psi : 67.18s CPU 35.02s WALL ( 1162 calls) s_psi : 2.61s CPU 1.33s WALL ( 1162 calls) g_psi : 0.14s CPU 0.07s WALL ( 874 calls) cdiaghg : 15.18s CPU 7.81s WALL ( 1098 calls) cegterg:over : 3.16s CPU 1.56s WALL ( 874 calls) cegterg:upda : 2.89s CPU 1.53s WALL ( 874 calls) cegterg:last : 0.70s CPU 0.38s WALL ( 256 calls) cdiaghg:chol : 0.88s CPU 0.45s WALL ( 1098 calls) cdiaghg:inve : 0.38s CPU 0.21s WALL ( 1098 calls) cdiaghg:para : 0.83s CPU 0.43s WALL ( 2196 calls) Called by h_psi: h_psi:vloc : 61.60s CPU 32.11s WALL ( 1162 calls) h_psi:vnl : 5.39s CPU 2.81s WALL ( 1162 calls) add_vuspsi : 2.94s CPU 1.51s WALL ( 1162 calls) General routines calbec : 3.24s CPU 1.70s WALL ( 1418 calls) fft : 0.50s CPU 0.25s WALL ( 242 calls) ffts : 0.09s CPU 0.04s WALL ( 64 calls) fftw : 68.34s CPU 35.63s WALL ( 144916 calls) interpolate : 0.17s CPU 0.09s WALL ( 64 calls) Parallel routines fft_scatter : 35.34s CPU 18.16s WALL ( 145222 calls) PWSCF : 2m 4.62s CPU 1m 9.14s WALL This run was terminated on: 15:42: 4 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=