Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:53 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 74 32 9 2536 717 114 Max 75 33 10 2540 739 116 Sum 2677 1159 349 91353 26229 4111 bravais-lattice index = 14 lattice parameter (alat) = 8.4464 a.u. unit-cell volume = 426.0827 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 59.0000 Ry charge density cutoff = 545.0000 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)= 8.446361 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 Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Pd read from file: /users/gautes/Pseudo/Pd.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 7926b04c0aa9b348bf6cb39d90ce6236 Pseudo is Ultrasoft + core correction, Zval = 18.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1235 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 Zr 4.00 91.22400 Zr( 1.00) Sn 14.00 118.71000 Sn( 1.00) Pd 18.00 106.42000 Pd( 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: 91353 G-vectors FFT dimensions: ( 64, 64, 64) Smooth grid: 26229 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 190, 44) NL pseudopotentials 0.12 Mb ( 95, 84) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2540) G-vector shells 0.00 Mb ( 615) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 190, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.11 Mb ( 84, 2, 44) Arrays for rho mixing 1.00 Mb ( 8192, 8) Initial potential from superposition of free atoms starting charge 35.99636, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 total cpu time spent up to now is 10.7 secs total energy = -431.93416346 Ry Harris-Foulkes estimate = -432.33248836 Ry estimated scf accuracy < 0.47880078 Ry iteration # 2 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 4.2 total cpu time spent up to now is 18.5 secs total energy = -430.29136615 Ry Harris-Foulkes estimate = -433.42267783 Ry estimated scf accuracy < 18.30375954 Ry iteration # 3 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-03, avg # of iterations = 3.3 total cpu time spent up to now is 25.8 secs total energy = -432.25906648 Ry Harris-Foulkes estimate = -432.27902187 Ry estimated scf accuracy < 0.15857942 Ry iteration # 4 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.40E-04, avg # of iterations = 1.1 total cpu time spent up to now is 30.4 secs total energy = -432.24163074 Ry Harris-Foulkes estimate = -432.26223545 Ry estimated scf accuracy < 0.10060997 Ry iteration # 5 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-04, avg # of iterations = 1.8 total cpu time spent up to now is 35.2 secs total energy = -432.24190599 Ry Harris-Foulkes estimate = -432.24679757 Ry estimated scf accuracy < 0.02113568 Ry iteration # 6 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.87E-05, avg # of iterations = 3.0 total cpu time spent up to now is 41.7 secs total energy = -432.24449533 Ry Harris-Foulkes estimate = -432.24473100 Ry estimated scf accuracy < 0.00062326 Ry iteration # 7 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-06, avg # of iterations = 4.2 total cpu time spent up to now is 48.7 secs total energy = -432.24472025 Ry Harris-Foulkes estimate = -432.24474957 Ry estimated scf accuracy < 0.00011331 Ry iteration # 8 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 53.9 secs total energy = -432.24473173 Ry Harris-Foulkes estimate = -432.24473465 Ry estimated scf accuracy < 0.00000494 Ry iteration # 9 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-08, avg # of iterations = 3.6 total cpu time spent up to now is 60.4 secs total energy = -432.24473364 Ry Harris-Foulkes estimate = -432.24473405 Ry estimated scf accuracy < 0.00000198 Ry iteration # 10 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.51E-09, avg # of iterations = 1.5 total cpu time spent up to now is 65.1 secs total energy = -432.24473370 Ry Harris-Foulkes estimate = -432.24473376 Ry estimated scf accuracy < 0.00000038 Ry iteration # 11 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.0 total cpu time spent up to now is 70.6 secs total energy = -432.24473369 Ry Harris-Foulkes estimate = -432.24473373 Ry estimated scf accuracy < 0.00000012 Ry iteration # 12 ecut= 59.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-10, avg # of iterations = 2.2 total cpu time spent up to now is 75.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3287 PWs) bands (ev): -71.9939 -71.9939 -40.8202 -40.8202 -36.3537 -36.3537 -36.3537 -36.3537 -9.1890 -9.1890 -9.1890 -9.1890 -8.1911 -8.1911 -8.1489 -8.1489 -8.1489 -8.1489 2.9190 2.9190 8.1782 8.1782 8.1798 8.1798 8.1798 8.1798 9.0085 9.0085 9.0085 9.0085 12.5414 12.5414 12.5414 12.5414 12.6030 12.6030 14.5018 14.5018 14.5018 14.5018 15.5784 15.5784 17.1881 17.1881 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 0.4783 0.4783 0.4783 0.4783 0.0098 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 3278 PWs) bands (ev): -71.9939 -71.9939 -40.8202 -40.8202 -36.3538 -36.3538 -36.3537 -36.3537 -9.1902 -9.1901 -9.1901 -9.1874 -8.1920 -8.1920 -8.1500 -8.1492 -8.1492 -8.1468 3.1212 3.1212 8.1304 8.1304 8.2486 8.2888 8.2888 8.3117 9.0539 9.0885 9.0885 9.1476 12.0319 12.0319 12.3950 12.4267 12.4267 12.4353 13.9950 13.9950 14.0181 14.0207 15.9560 15.9560 16.7092 16.7092 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 0.9998 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3263 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1926 -9.1926 -9.1904 -9.1870 -8.1940 -8.1940 -8.1497 -8.1497 -8.1494 -8.1454 3.6391 3.6391 8.0601 8.0601 8.4740 8.5729 8.5729 8.5731 9.2903 9.3029 9.3029 9.4497 11.0238 11.0238 11.8411 11.8411 11.8534 11.9294 13.4620 13.4620 13.4899 13.4931 14.6854 14.6854 17.0898 17.0898 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 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 ( 3263 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3544 -36.3544 -36.3539 -36.3539 -9.1949 -9.1949 -9.1895 -9.1880 -8.1961 -8.1961 -8.1501 -8.1501 -8.1476 -8.1458 4.1478 4.1478 8.0640 8.0640 8.7109 8.7629 8.8652 8.8652 9.5107 9.5107 9.6833 9.7924 10.2337 10.2337 11.1711 11.1718 11.1718 11.2338 13.2771 13.2771 13.3549 13.3551 13.6326 13.6326 17.1770 17.1770 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 3278 PWs) bands (ev): -71.9939 -71.9939 -40.8202 -40.8202 -36.3538 -36.3538 -36.3537 -36.3537 -9.1902 -9.1901 -9.1901 -9.1874 -8.1920 -8.1920 -8.1500 -8.1492 -8.1492 -8.1468 3.1212 3.1212 8.1304 8.1304 8.2486 8.2888 8.2888 8.3117 9.0539 9.0885 9.0885 9.1476 12.0319 12.0319 12.3950 12.4267 12.4267 12.4353 13.9950 13.9950 14.0181 14.0207 15.9560 15.9560 16.7092 16.7092 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 0.9998 0.9998 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3275 PWs) bands (ev): -71.9939 -71.9939 -40.8202 -40.8202 -36.3538 -36.3538 -36.3537 -36.3537 -9.1908 -9.1908 -9.1885 -9.1885 -8.1923 -8.1923 -8.1502 -8.1502 -8.1473 -8.1473 3.1872 3.1872 7.9637 7.9637 8.3898 8.3898 8.4149 8.4149 9.0363 9.0363 9.1838 9.1838 12.1768 12.1768 12.2130 12.2130 12.3147 12.3147 13.2737 13.2737 14.5293 14.5293 16.3626 16.3626 16.9135 16.9135 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 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 ( 3268 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1926 -9.1919 -9.1908 -9.1874 -8.1942 -8.1940 -8.1506 -8.1501 -8.1479 -8.1458 3.5972 3.5998 7.8574 7.8588 8.5874 8.6323 8.6741 8.6871 9.1513 9.1861 9.3480 9.4066 11.2645 11.3045 11.7993 11.8152 11.9453 12.0329 12.8867 12.8892 14.1618 14.1672 15.3523 15.3870 16.7962 16.8073 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 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 ( 3270 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3543 -36.3539 -36.3539 -9.1950 -9.1944 -9.1905 -9.1880 -8.1966 -8.1958 -8.1511 -8.1501 -8.1472 -8.1456 4.1193 4.1272 7.9713 7.9744 8.7331 8.7737 8.9155 8.9266 9.4317 9.4341 9.5999 9.7083 10.2608 10.2683 11.2654 11.3019 11.3412 11.3975 13.0586 13.1062 13.6359 13.6565 13.9060 13.9467 16.7662 16.7800 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 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 ( 3254 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3544 -36.3543 -36.3540 -36.3540 -9.1961 -9.1944 -9.1894 -9.1888 -8.1972 -8.1960 -8.1510 -8.1502 -8.1466 -8.1456 4.3063 4.3175 8.1784 8.1890 8.7167 8.7213 8.9125 8.9549 9.4901 9.5167 9.8116 9.8281 9.9321 9.9891 10.9634 10.9710 11.1797 11.1873 13.1601 13.2265 13.2770 13.2977 13.7359 13.7842 16.5539 16.5800 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 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 ( 3262 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1932 -9.1907 -9.1874 -8.1958 -8.1951 -8.1505 -8.1503 -8.1480 -8.1450 3.9524 3.9598 8.0462 8.0750 8.6035 8.6769 8.7712 8.7755 9.3870 9.4251 9.4836 9.6183 10.4885 10.5188 11.2458 11.2486 11.7496 11.7902 12.9908 13.0046 13.4968 13.5424 14.6406 14.6780 16.4247 16.4426 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3271 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3540 -36.3540 -36.3538 -36.3538 -9.1915 -9.1914 -9.1910 -9.1872 -8.1935 -8.1933 -8.1506 -8.1493 -8.1490 -8.1457 3.4280 3.4305 8.0190 8.0457 8.3528 8.4109 8.5520 8.5718 9.1239 9.1899 9.2412 9.3335 11.5238 11.5962 11.7209 11.7777 12.3958 12.4428 13.1376 13.1413 13.9245 13.9392 16.0557 16.0801 16.4523 16.4779 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 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 3263 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1926 -9.1926 -9.1904 -9.1870 -8.1940 -8.1940 -8.1497 -8.1497 -8.1494 -8.1454 3.6391 3.6391 8.0601 8.0601 8.4740 8.5729 8.5729 8.5731 9.2903 9.3029 9.3029 9.4497 11.0238 11.0238 11.8411 11.8411 11.8534 11.9294 13.4620 13.4620 13.4899 13.4931 14.6854 14.6854 17.0898 17.0898 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 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 ( 3268 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1926 -9.1919 -9.1908 -9.1874 -8.1942 -8.1940 -8.1506 -8.1501 -8.1479 -8.1458 3.5972 3.5998 7.8574 7.8588 8.5874 8.6323 8.6741 8.6871 9.1513 9.1861 9.3480 9.4066 11.2645 11.3045 11.7993 11.8152 11.9453 12.0329 12.8867 12.8892 14.1618 14.1672 15.3523 15.3870 16.7961 16.8073 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 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 ( 3267 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1932 -9.1932 -9.1897 -9.1897 -8.1953 -8.1953 -8.1507 -8.1507 -8.1464 -8.1464 3.8621 3.8621 7.5769 7.5769 8.9026 8.9026 8.9480 8.9480 9.1692 9.1692 9.4426 9.4426 11.0967 11.0967 11.6462 11.6462 11.6800 11.6800 12.5493 12.5493 14.6015 14.6015 15.5154 15.5154 15.6329 15.6329 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 1.0000 1.0000 0.3403 0.3403 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 3264 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1943 -9.1918 -9.1890 -8.1974 -8.1965 -8.1518 -8.1498 -8.1462 -8.1460 4.2716 4.2797 7.5876 7.5960 9.0001 9.0035 9.1294 9.1698 9.3325 9.3894 9.6103 9.6469 10.2320 10.2517 11.3418 11.4149 11.4422 11.4550 12.7828 12.7897 14.0575 14.0862 14.2187 14.2441 15.4889 15.5008 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 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 ( 3252 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1965 -9.1946 -9.1906 -9.1895 -8.1984 -8.1966 -8.1524 -8.1493 -8.1468 -8.1450 4.5031 4.5204 8.0136 8.0354 8.8094 8.8417 9.1127 9.2046 9.3044 9.4306 9.6163 9.6471 10.0762 10.1538 10.7761 10.8189 11.3192 11.3339 12.9388 12.9729 13.4133 13.4544 13.9446 13.9548 15.6466 15.6751 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 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 ( 3252 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1965 -9.1936 -9.1906 -9.1887 -8.1977 -8.1960 -8.1517 -8.1500 -8.1473 -8.1446 4.3428 4.3593 8.3146 8.3579 8.5914 8.6370 8.8871 8.9842 9.4605 9.4659 9.7698 9.7799 9.8315 9.9291 10.8065 10.8116 11.4793 11.4924 13.0102 13.0224 13.1514 13.1743 14.7677 14.7737 15.2764 15.3339 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 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 ( 3262 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1932 -9.1907 -9.1874 -8.1958 -8.1951 -8.1505 -8.1503 -8.1480 -8.1450 3.9524 3.9598 8.0462 8.0750 8.6035 8.6769 8.7712 8.7755 9.3870 9.4251 9.4836 9.6183 10.4885 10.5188 11.2458 11.2486 11.7496 11.7902 12.9908 13.0046 13.4968 13.5424 14.6406 14.6780 16.4247 16.4426 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 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 ( 3263 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3544 -36.3544 -36.3539 -36.3539 -9.1949 -9.1949 -9.1895 -9.1880 -8.1961 -8.1961 -8.1501 -8.1501 -8.1476 -8.1458 4.1478 4.1478 8.0640 8.0640 8.7109 8.7629 8.8652 8.8652 9.5107 9.5107 9.6833 9.7924 10.2337 10.2337 11.1711 11.1718 11.1718 11.2338 13.2771 13.2771 13.3549 13.3551 13.6326 13.6326 17.1770 17.1770 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 3270 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3543 -36.3539 -36.3539 -9.1950 -9.1944 -9.1905 -9.1880 -8.1966 -8.1958 -8.1511 -8.1501 -8.1472 -8.1456 4.1193 4.1272 7.9713 7.9744 8.7331 8.7737 8.9155 8.9266 9.4317 9.4341 9.5999 9.7083 10.2608 10.2683 11.2654 11.3019 11.3412 11.3975 13.0586 13.1062 13.6359 13.6565 13.9060 13.9467 16.7662 16.7800 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 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 ( 3264 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1943 -9.1918 -9.1890 -8.1974 -8.1965 -8.1518 -8.1498 -8.1462 -8.1460 4.2716 4.2797 7.5876 7.5960 9.0001 9.0035 9.1294 9.1698 9.3325 9.3894 9.6103 9.6469 10.2320 10.2517 11.3418 11.4149 11.4422 11.4550 12.7828 12.7897 14.0575 14.0862 14.2187 14.2441 15.4889 15.5008 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 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 ( 3278 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1949 -9.1949 -9.1914 -9.1914 -8.1981 -8.1981 -8.1511 -8.1511 -8.1460 -8.1460 4.5073 4.5073 7.3714 7.3714 9.1170 9.1170 9.2529 9.2529 9.5377 9.5377 9.6076 9.6076 9.9601 9.9601 11.5131 11.5131 11.6046 11.6046 12.6865 12.6865 14.2270 14.2270 14.2774 14.2774 14.6781 14.6781 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3266 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8203 -36.3543 -36.3542 -36.3540 -36.3539 -9.1954 -9.1951 -9.1923 -9.1902 -8.1989 -8.1976 -8.1525 -8.1493 -8.1470 -8.1451 4.6079 4.6200 7.5389 7.5522 9.0863 9.1029 9.2141 9.2768 9.3440 9.5407 9.5854 9.5899 10.0200 10.0587 11.1671 11.2305 11.5109 11.5306 12.7663 12.7665 13.7241 13.7617 13.9166 13.9243 15.0914 15.1167 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3252 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1965 -9.1946 -9.1906 -9.1895 -8.1984 -8.1966 -8.1524 -8.1493 -8.1468 -8.1450 4.5031 4.5204 8.0136 8.0354 8.8094 8.8417 9.1127 9.2046 9.3044 9.4306 9.6163 9.6471 10.0762 10.1538 10.7761 10.8189 11.3192 11.3339 12.9388 12.9729 13.4133 13.4544 13.9446 13.9548 15.6466 15.6751 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 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 ( 3254 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3544 -36.3543 -36.3540 -36.3540 -9.1961 -9.1944 -9.1894 -9.1888 -8.1972 -8.1960 -8.1510 -8.1502 -8.1466 -8.1456 4.3063 4.3175 8.1784 8.1890 8.7167 8.7213 8.9125 8.9549 9.4901 9.5167 9.8116 9.8281 9.9321 9.9891 10.9634 10.9710 11.1797 11.1873 13.1601 13.2265 13.2770 13.2977 13.7359 13.7842 16.5539 16.5800 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 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 ( 3268 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3541 -36.3541 -36.3538 -36.3538 -9.1926 -9.1919 -9.1908 -9.1874 -8.1942 -8.1940 -8.1506 -8.1501 -8.1479 -8.1458 3.5972 3.5998 7.8574 7.8588 8.5874 8.6323 8.6741 8.6871 9.1513 9.1861 9.3480 9.4066 11.2645 11.3045 11.7993 11.8152 11.9453 12.0329 12.8867 12.8892 14.1618 14.1672 15.3523 15.3870 16.7961 16.8073 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 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 ( 3271 PWs) bands (ev): -71.9939 -71.9939 -40.8203 -40.8203 -36.3540 -36.3540 -36.3538 -36.3538 -9.1915 -9.1914 -9.1910 -9.1872 -8.1935 -8.1933 -8.1506 -8.1493 -8.1490 -8.1457 3.4280 3.4305 8.0190 8.0457 8.3528 8.4109 8.5520 8.5718 9.1239 9.1899 9.2412 9.3335 11.5238 11.5962 11.7209 11.7777 12.3958 12.4428 13.1376 13.1413 13.9245 13.9392 16.0557 16.0801 16.4523 16.4779 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 1.0000 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 3270 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1926 -9.1921 -9.1879 -8.1963 -8.1955 -8.1515 -8.1501 -8.1473 -8.1455 4.0136 4.0217 7.8099 7.8300 8.7799 8.8321 8.9148 8.9383 9.3186 9.3235 9.5370 9.5982 10.4960 10.5447 11.2379 11.2643 11.7548 11.7966 12.8037 12.8191 13.7258 13.7599 15.2641 15.3233 15.3833 15.3889 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 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 ( 3248 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1962 -9.1941 -9.1911 -9.1885 -8.1979 -8.1962 -8.1521 -8.1495 -8.1463 -8.1454 4.3947 4.4104 8.1033 8.1372 8.6730 8.7291 9.0181 9.1735 9.4070 9.4743 9.7047 9.7990 9.8922 10.0043 10.8874 10.9253 11.3130 11.3304 12.9832 13.0142 13.3203 13.3887 14.1478 14.1770 15.5962 15.6359 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 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 ( 3270 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3543 -36.3539 -36.3539 -9.1950 -9.1944 -9.1905 -9.1880 -8.1966 -8.1958 -8.1511 -8.1501 -8.1472 -8.1456 4.1193 4.1272 7.9713 7.9744 8.7331 8.7737 8.9155 8.9266 9.4317 9.4341 9.5999 9.7083 10.2608 10.2683 11.2654 11.3019 11.3412 11.3975 13.0586 13.1062 13.6359 13.6565 13.9060 13.9467 16.7662 16.7800 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 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 ( 3262 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1932 -9.1907 -9.1874 -8.1958 -8.1951 -8.1505 -8.1503 -8.1480 -8.1450 3.9524 3.9598 8.0462 8.0750 8.6035 8.6769 8.7712 8.7755 9.3870 9.4251 9.4836 9.6183 10.4885 10.5188 11.2458 11.2486 11.7496 11.7902 12.9908 13.0046 13.4968 13.5424 14.6406 14.6780 16.4247 16.4426 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 3270 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1926 -9.1921 -9.1879 -8.1963 -8.1955 -8.1515 -8.1501 -8.1473 -8.1455 4.0136 4.0217 7.8099 7.8300 8.7799 8.8321 8.9148 8.9383 9.3186 9.3235 9.5370 9.5982 10.4960 10.5447 11.2379 11.2643 11.7548 11.7966 12.8037 12.8191 13.7258 13.7599 15.2641 15.3233 15.3833 15.3889 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 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 ( 3264 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3539 -36.3539 -9.1946 -9.1943 -9.1918 -9.1890 -8.1974 -8.1965 -8.1518 -8.1498 -8.1462 -8.1460 4.2716 4.2797 7.5876 7.5960 9.0001 9.0035 9.1294 9.1698 9.3325 9.3894 9.6103 9.6469 10.2320 10.2517 11.3418 11.4149 11.4422 11.4550 12.7828 12.7897 14.0575 14.0862 14.2187 14.2441 15.4889 15.5008 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 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 ( 3255 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1957 -9.1941 -9.1930 -9.1890 -8.1986 -8.1970 -8.1528 -8.1488 -8.1467 -8.1453 4.5343 4.5492 7.7115 7.7335 8.9118 8.9815 9.2069 9.2539 9.3045 9.4624 9.6149 9.8070 10.0216 10.1334 11.0416 11.1153 11.3103 11.3603 12.8024 12.8221 13.4987 13.5696 14.2987 14.3284 14.8091 14.8409 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 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 ( 3257 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3541 -36.3540 -9.1965 -9.1945 -9.1925 -9.1888 -8.1990 -8.1968 -8.1532 -8.1485 -8.1469 -8.1453 4.5847 4.6047 8.1811 8.2188 8.5231 8.6255 9.0430 9.1997 9.3812 9.4837 9.5886 9.7261 10.3587 10.4908 10.5489 10.6036 11.1717 11.1957 12.8200 12.8469 13.3706 13.4434 14.1838 14.2174 14.9544 14.9930 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 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 ( 3248 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1962 -9.1941 -9.1911 -9.1885 -8.1979 -8.1962 -8.1521 -8.1495 -8.1463 -8.1454 4.3947 4.4104 8.1033 8.1372 8.6730 8.7291 9.0181 9.1735 9.4070 9.4743 9.7047 9.7990 9.8922 10.0043 10.8874 10.9253 11.3130 11.3304 12.9832 13.0142 13.3203 13.3887 14.1478 14.1770 15.5962 15.6359 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 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 ( 3254 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3544 -36.3543 -36.3540 -36.3540 -9.1961 -9.1944 -9.1894 -9.1888 -8.1972 -8.1960 -8.1510 -8.1502 -8.1466 -8.1456 4.3063 4.3175 8.1784 8.1890 8.7167 8.7213 8.9125 8.9549 9.4901 9.5167 9.8116 9.8281 9.9321 9.9891 10.9634 10.9710 11.1797 11.1873 13.1601 13.2265 13.2770 13.2977 13.7359 13.7842 16.5539 16.5800 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 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 ( 3248 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1962 -9.1941 -9.1911 -9.1885 -8.1979 -8.1962 -8.1521 -8.1495 -8.1463 -8.1454 4.3947 4.4104 8.1033 8.1372 8.6730 8.7291 9.0181 9.1735 9.4070 9.4743 9.7047 9.7990 9.8922 10.0043 10.8874 10.9253 11.3130 11.3304 12.9832 13.0142 13.3203 13.3887 14.1478 14.1770 15.5962 15.6359 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 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 ( 3255 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1957 -9.1941 -9.1930 -9.1890 -8.1986 -8.1970 -8.1528 -8.1488 -8.1467 -8.1453 4.5343 4.5492 7.7115 7.7335 8.9118 8.9815 9.2069 9.2539 9.3045 9.4624 9.6149 9.8070 10.0216 10.1334 11.0416 11.1153 11.3103 11.3603 12.8024 12.8221 13.4987 13.5696 14.2987 14.3284 14.8091 14.8409 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 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 ( 3266 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8203 -36.3543 -36.3542 -36.3540 -36.3539 -9.1954 -9.1951 -9.1923 -9.1902 -8.1989 -8.1976 -8.1525 -8.1493 -8.1470 -8.1451 4.6079 4.6200 7.5389 7.5522 9.0863 9.1029 9.2141 9.2768 9.3440 9.5407 9.5854 9.5899 10.0200 10.0587 11.1671 11.2305 11.5109 11.5306 12.7663 12.7665 13.7241 13.7617 13.9166 13.9243 15.0914 15.1167 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 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 0.0583 ( 3252 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1965 -9.1946 -9.1906 -9.1895 -8.1984 -8.1966 -8.1524 -8.1493 -8.1468 -8.1450 4.5031 4.5204 8.0136 8.0354 8.8094 8.8417 9.1127 9.2046 9.3044 9.4306 9.6163 9.6471 10.0762 10.1538 10.7761 10.8189 11.3192 11.3339 12.9388 12.9729 13.4133 13.4544 13.9446 13.9548 15.6466 15.6751 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 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 ( 3248 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1962 -9.1941 -9.1911 -9.1885 -8.1979 -8.1962 -8.1521 -8.1495 -8.1463 -8.1454 4.3947 4.4104 8.1033 8.1372 8.6730 8.7291 9.0181 9.1735 9.4070 9.4743 9.7047 9.7990 9.8922 10.0043 10.8874 10.9253 11.3130 11.3304 12.9832 13.0142 13.3203 13.3887 14.1478 14.1770 15.5962 15.6359 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 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 ( 3252 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3543 -36.3542 -36.3540 -36.3540 -9.1965 -9.1936 -9.1906 -9.1887 -8.1977 -8.1960 -8.1517 -8.1500 -8.1473 -8.1446 4.3428 4.3593 8.3146 8.3579 8.5914 8.6370 8.8871 8.9842 9.4605 9.4659 9.7698 9.7799 9.8315 9.9291 10.8065 10.8116 11.4793 11.4924 13.0102 13.0224 13.1514 13.1743 14.7677 14.7737 15.2764 15.3339 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 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 ( 3257 PWs) bands (ev): -71.9939 -71.9939 -40.8204 -40.8204 -36.3542 -36.3542 -36.3541 -36.3540 -9.1965 -9.1945 -9.1925 -9.1888 -8.1990 -8.1968 -8.1532 -8.1485 -8.1469 -8.1453 4.5847 4.6047 8.1811 8.2188 8.5231 8.6255 9.0430 9.1997 9.3812 9.4837 9.5886 9.7261 10.3587 10.4908 10.5489 10.6036 11.1717 11.1957 12.8200 12.8469 13.3706 13.4434 14.1838 14.2174 14.9544 14.9930 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.5403 ev ! total energy = -432.24473371 Ry Harris-Foulkes estimate = -432.24473371 Ry estimated scf accuracy < 4.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -215.67479215 Ry hartree contribution = 129.27744424 Ry xc contribution = -85.62038925 Ry ewald contribution = -260.22696529 Ry smearing contrib. (-TS) = -0.00003127 Ry convergence has been achieved in 12 iterations Writing output data file ZrSnPd.save init_run : 4.96s CPU 2.66s WALL ( 1 calls) electrons : 135.53s CPU 70.95s WALL ( 1 calls) Called by init_run: wfcinit : 4.00s CPU 2.09s WALL ( 1 calls) potinit : 0.14s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 111.61s CPU 58.31s WALL ( 12 calls) sum_band : 20.84s CPU 11.01s WALL ( 12 calls) v_of_rho : 0.16s CPU 0.08s WALL ( 13 calls) v_h : 0.02s CPU 0.00s WALL ( 13 calls) v_xc : 0.14s CPU 0.07s WALL ( 13 calls) newd : 2.81s CPU 1.48s WALL ( 13 calls) mix_rho : 0.14s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.14s WALL ( 1100 calls) cegterg : 109.07s CPU 57.02s WALL ( 528 calls) Called by sum_band: sum_band:bec : 3.57s CPU 1.86s WALL ( 528 calls) addusdens : 1.65s CPU 0.96s WALL ( 12 calls) Called by *egterg: h_psi : 77.54s CPU 41.01s WALL ( 1997 calls) s_psi : 2.34s CPU 1.16s WALL ( 1997 calls) g_psi : 0.05s CPU 0.04s WALL ( 1425 calls) cdiaghg : 25.86s CPU 13.17s WALL ( 1953 calls) cegterg:over : 2.14s CPU 1.14s WALL ( 1425 calls) cegterg:upda : 1.87s CPU 0.95s WALL ( 1425 calls) cegterg:last : 0.74s CPU 0.38s WALL ( 528 calls) cdiaghg:chol : 1.38s CPU 0.71s WALL ( 1953 calls) cdiaghg:inve : 0.66s CPU 0.32s WALL ( 1953 calls) cdiaghg:para : 1.34s CPU 0.74s WALL ( 3906 calls) Called by h_psi: h_psi:vloc : 71.79s CPU 38.03s WALL ( 1997 calls) h_psi:vnl : 5.63s CPU 2.94s WALL ( 1997 calls) add_vuspsi : 3.36s CPU 1.73s WALL ( 1997 calls) General routines calbec : 3.06s CPU 1.59s WALL ( 2525 calls) fft : 0.46s CPU 0.24s WALL ( 387 calls) ffts : 0.05s CPU 0.04s WALL ( 100 calls) fftw : 79.77s CPU 42.38s WALL ( 282224 calls) interpolate : 0.13s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 38.16s CPU 20.24s WALL ( 282711 calls) PWSCF : 2m24.48s CPU 1m18.73s WALL This run was terminated on: 4:40:11 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=