Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:24:43 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 Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 32 25 7 717 508 81 Max 33 26 8 718 520 86 Sum 1159 925 271 25821 18499 2975 bravais-lattice index = 14 lattice parameter (alat) = 8.1684 a.u. unit-cell volume = 385.3893 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 28.00 number of Kohn-Sham states= 36 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 250.0000 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)= 8.168423 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 Ni read from file: /users/gautes/Pseudo/Ni.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 9d95a5a85785a32f0d1fefdc4874c578 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1195 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) Ni 10.00 58.69340 Ni( 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: 25821 G-vectors FFT dimensions: ( 45, 45, 45) Smooth grid: 18499 G-vectors FFT dimensions: ( 40, 40, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.08 Mb ( 142, 36) NL pseudopotentials 0.09 Mb ( 71, 84) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 717) G-vector shells 0.00 Mb ( 220) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.31 Mb ( 142, 144) Each subspace H/S matrix 0.02 Mb ( 36, 36) Each matrix 0.09 Mb ( 84, 2, 36) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 27.99649, renormalised to 28.00000 Starting wfc are 54 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 total cpu time spent up to now is 10.6 secs total energy = -272.47316671 Ry Harris-Foulkes estimate = -273.35045319 Ry estimated scf accuracy < 1.01782348 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 5.4 total cpu time spent up to now is 17.8 secs total energy = -270.42262459 Ry Harris-Foulkes estimate = -279.00579453 Ry estimated scf accuracy < 57.64507433 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-03, avg # of iterations = 4.0 total cpu time spent up to now is 24.1 secs total energy = -273.24144492 Ry Harris-Foulkes estimate = -273.26286040 Ry estimated scf accuracy < 0.11593417 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-04, avg # of iterations = 1.2 total cpu time spent up to now is 27.6 secs total energy = -273.22565599 Ry Harris-Foulkes estimate = -273.24558198 Ry estimated scf accuracy < 0.07844152 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-04, avg # of iterations = 1.6 total cpu time spent up to now is 31.3 secs total energy = -273.23349974 Ry Harris-Foulkes estimate = -273.23376841 Ry estimated scf accuracy < 0.00053418 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 5.3 total cpu time spent up to now is 38.7 secs total energy = -273.23535242 Ry Harris-Foulkes estimate = -273.23568869 Ry estimated scf accuracy < 0.00100605 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-06, avg # of iterations = 2.1 total cpu time spent up to now is 42.9 secs total energy = -273.23548983 Ry Harris-Foulkes estimate = -273.23549109 Ry estimated scf accuracy < 0.00000690 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 3.4 total cpu time spent up to now is 48.0 secs total energy = -273.23549256 Ry Harris-Foulkes estimate = -273.23549349 Ry estimated scf accuracy < 0.00000388 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.39E-08, avg # of iterations = 3.2 total cpu time spent up to now is 52.6 secs total energy = -273.23549286 Ry Harris-Foulkes estimate = -273.23549381 Ry estimated scf accuracy < 0.00000293 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-08, avg # of iterations = 2.0 total cpu time spent up to now is 56.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2277 PWs) bands (ev): -10.5923 -10.5923 -10.5923 -10.5923 -9.5990 -9.5990 -9.5531 -9.5531 -9.5531 -9.5531 1.2457 1.2457 7.7533 7.7533 7.9291 7.9291 7.9291 7.9291 9.0074 9.0074 9.0074 9.0074 11.2620 11.2620 11.2620 11.2620 11.2905 11.2905 12.9968 12.9968 12.9968 12.9968 14.8292 14.8292 15.6738 15.6738 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 0.0864 0.0864 0.0864 0.0864 0.0115 0.0115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 2286 PWs) bands (ev): -10.5958 -10.5937 -10.5937 -10.5888 -9.6002 -9.6002 -9.5565 -9.5534 -9.5534 -9.5483 1.4770 1.4770 7.6373 7.6373 7.9435 7.9435 8.0308 8.0462 9.0622 9.0860 9.0860 9.1030 10.8764 10.8764 11.1443 11.1602 11.1602 11.1725 12.5449 12.5449 12.5538 12.5542 14.7222 14.7222 15.8742 15.8742 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 0.9981 0.9940 0.9940 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 2289 PWs) bands (ev): -10.5969 -10.5969 -10.5966 -10.5879 -9.6030 -9.6030 -9.5559 -9.5542 -9.5542 -9.5456 2.0888 2.0888 7.1302 7.1302 8.1833 8.1833 8.2858 8.3149 9.2622 9.3125 9.3125 9.3465 10.2280 10.2280 10.6807 10.6870 10.6870 10.7406 12.1507 12.1507 12.1692 12.1705 13.5125 13.5125 16.0243 16.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 2316 PWs) bands (ev): -10.5995 -10.5995 -10.5942 -10.5903 -9.6052 -9.6052 -9.5551 -9.5551 -9.5518 -9.5472 2.7377 2.7377 6.5762 6.5762 8.4246 8.4246 8.5351 8.5552 9.5622 9.5720 9.5720 9.6662 9.8531 9.8531 10.0768 10.1361 10.1361 10.1615 12.1115 12.1115 12.1771 12.1783 12.5618 12.5618 15.5870 15.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 2286 PWs) bands (ev): -10.5958 -10.5937 -10.5937 -10.5888 -9.6002 -9.6002 -9.5565 -9.5534 -9.5534 -9.5483 1.4770 1.4770 7.6373 7.6373 7.9435 7.9435 8.0308 8.0462 9.0622 9.0860 9.0860 9.1030 10.8764 10.8764 11.1443 11.1602 11.1602 11.1725 12.5449 12.5449 12.5538 12.5542 14.7222 14.7222 15.8742 15.8742 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 0.9981 0.9940 0.9940 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 2293 PWs) bands (ev): -10.5962 -10.5962 -10.5903 -10.5903 -9.6007 -9.6007 -9.5561 -9.5561 -9.5495 -9.5495 1.5537 1.5537 7.4852 7.4852 8.0395 8.0395 8.1400 8.1400 9.0427 9.0427 9.1452 9.1452 10.9757 10.9757 10.9983 10.9983 11.0731 11.0731 11.8444 11.8444 13.0382 13.0382 15.4876 15.4876 15.6264 15.6264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 2300 PWs) bands (ev): -10.5984 -10.5976 -10.5941 -10.5881 -9.6035 -9.6026 -9.5575 -9.5554 -9.5508 -9.5461 2.0386 2.0430 7.1183 7.1301 8.2275 8.2329 8.3715 8.3865 9.1454 9.1737 9.2963 9.3190 10.2893 10.3234 10.6636 10.6772 10.7656 10.8217 11.5565 11.5592 12.7845 12.7896 14.1612 14.1964 15.5924 15.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 2299 PWs) bands (ev): -10.6015 -10.5991 -10.5945 -10.5886 -9.6070 -9.6040 -9.5577 -9.5555 -9.5497 -9.5459 2.6975 2.7118 6.7334 6.7536 8.2421 8.2700 8.6036 8.6203 9.3810 9.4316 9.4829 9.5026 9.7507 9.7992 10.2158 10.2553 10.3348 10.3811 11.8237 11.8567 12.4418 12.4566 12.7743 12.8053 15.4582 15.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 2309 PWs) bands (ev): -10.6033 -10.5996 -10.5915 -10.5911 -9.6082 -9.6042 -9.5573 -9.5563 -9.5485 -9.5465 2.9530 2.9744 6.6195 6.6344 8.1817 8.2258 8.6153 8.6200 9.4486 9.4724 9.6195 9.6346 9.7352 9.7615 10.0445 10.0677 10.1285 10.1671 12.0244 12.0570 12.1303 12.1386 12.5865 12.6298 15.2964 15.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 2306 PWs) bands (ev): -10.6007 -10.5991 -10.5941 -10.5880 -9.6060 -9.6034 -9.5573 -9.5557 -9.5515 -9.5447 2.4789 2.4920 6.9692 6.9820 8.2038 8.2369 8.3800 8.3942 9.2730 9.3269 9.4841 9.5289 9.8487 9.9022 10.3543 10.3642 10.5297 10.5665 11.7236 11.7354 12.3559 12.4023 13.4054 13.4556 15.2074 15.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 2291 PWs) bands (ev): -10.5977 -10.5958 -10.5948 -10.5876 -9.6024 -9.6017 -9.5576 -9.5535 -9.5534 -9.5460 1.8353 1.8394 7.3650 7.3712 8.0642 8.0772 8.2048 8.2208 9.1135 9.1482 9.2413 9.2780 10.4701 10.5107 10.6776 10.6991 11.1203 11.1546 11.7687 11.7711 12.5801 12.5912 14.6794 14.7125 15.3761 15.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 2289 PWs) bands (ev): -10.5969 -10.5969 -10.5966 -10.5879 -9.6030 -9.6030 -9.5559 -9.5542 -9.5542 -9.5456 2.0888 2.0888 7.1302 7.1302 8.1833 8.1833 8.2858 8.3149 9.2622 9.3125 9.3125 9.3465 10.2280 10.2280 10.6807 10.6870 10.6870 10.7406 12.1507 12.1507 12.1692 12.1705 13.5125 13.5125 16.0243 16.0243 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 2300 PWs) bands (ev): -10.5984 -10.5976 -10.5941 -10.5881 -9.6035 -9.6026 -9.5575 -9.5554 -9.5508 -9.5461 2.0386 2.0430 7.1183 7.1301 8.2275 8.2329 8.3715 8.3865 9.1454 9.1737 9.2963 9.3190 10.2893 10.3234 10.6636 10.6772 10.7656 10.8217 11.5565 11.5592 12.7845 12.7896 14.1612 14.1964 15.5924 15.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 2301 PWs) bands (ev): -10.5993 -10.5993 -10.5914 -10.5914 -9.6047 -9.6047 -9.5565 -9.5565 -9.5478 -9.5478 2.3684 2.3684 6.7314 6.7314 8.5977 8.5977 8.7042 8.7042 9.1268 9.1268 9.3230 9.3230 10.0130 10.0130 10.5380 10.5380 10.5492 10.5492 11.2306 11.2306 13.1442 13.1442 14.4140 14.4140 14.4979 14.4979 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4868 0.4868 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 2313 PWs) bands (ev): -10.6013 -10.6002 -10.5951 -10.5895 -9.6083 -9.6051 -9.5587 -9.5548 -9.5473 -9.5472 2.9076 2.9226 6.4467 6.4699 8.6132 8.6315 8.9171 8.9278 9.2161 9.2709 9.3214 9.3239 9.5838 9.6482 10.3110 10.3433 10.3603 10.4070 11.4467 11.4520 12.8140 12.8380 13.0476 13.0698 14.2017 14.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 2296 PWs) bands (ev): -10.6053 -10.6007 -10.5928 -10.5893 -9.6108 -9.6045 -9.5600 -9.5553 -9.5474 -9.5448 3.2367 3.2709 6.5796 6.6383 7.9693 8.0824 8.9102 8.9166 9.2011 9.2338 9.4638 9.4786 9.6574 9.7423 10.0944 10.1600 10.1918 10.2247 11.6914 11.7121 12.2277 12.2608 12.7761 12.7851 14.4536 14.4865 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 2309 PWs) bands (ev): -10.6052 -10.6005 -10.5911 -10.5896 -9.6098 -9.6039 -9.5587 -9.5571 -9.5487 -9.5437 3.0012 3.0325 6.9665 7.0505 7.6781 7.8107 8.6372 8.6503 9.2491 9.2734 9.5626 9.5827 9.7189 9.7214 10.1736 10.1887 10.2649 10.2685 11.7859 11.8035 11.9931 12.0233 13.6489 13.6757 13.9001 13.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 2306 PWs) bands (ev): -10.6007 -10.5991 -10.5941 -10.5880 -9.6060 -9.6034 -9.5573 -9.5557 -9.5515 -9.5447 2.4789 2.4920 6.9692 6.9820 8.2038 8.2369 8.3800 8.3942 9.2730 9.3269 9.4841 9.5289 9.8487 9.9022 10.3543 10.3642 10.5297 10.5665 11.7236 11.7354 12.3559 12.4023 13.4054 13.4556 15.2074 15.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 2316 PWs) bands (ev): -10.5995 -10.5995 -10.5942 -10.5903 -9.6052 -9.6052 -9.5551 -9.5551 -9.5518 -9.5472 2.7377 2.7377 6.5762 6.5762 8.4246 8.4246 8.5351 8.5552 9.5622 9.5720 9.5720 9.6662 9.8531 9.8531 10.0768 10.1361 10.1361 10.1615 12.1115 12.1115 12.1771 12.1783 12.5618 12.5618 15.5870 15.5870 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.0000 ( 2299 PWs) bands (ev): -10.6015 -10.5991 -10.5945 -10.5886 -9.6070 -9.6040 -9.5577 -9.5555 -9.5497 -9.5459 2.6975 2.7118 6.7334 6.7536 8.2421 8.2700 8.6036 8.6203 9.3810 9.4316 9.4829 9.5026 9.7507 9.7992 10.2158 10.2553 10.3348 10.3811 11.8237 11.8567 12.4418 12.4566 12.7743 12.8053 15.4582 15.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 2313 PWs) bands (ev): -10.6013 -10.6002 -10.5951 -10.5895 -9.6083 -9.6051 -9.5587 -9.5548 -9.5473 -9.5472 2.9076 2.9226 6.4467 6.4699 8.6132 8.6315 8.9171 8.9278 9.2161 9.2709 9.3214 9.3239 9.5838 9.6482 10.3110 10.3433 10.3603 10.4070 11.4467 11.4520 12.8140 12.8380 13.0476 13.0698 14.2017 14.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 2301 PWs) bands (ev): -10.6000 -10.6000 -10.5943 -10.5943 -9.6078 -9.6078 -9.5557 -9.5557 -9.5478 -9.5478 3.2602 3.2602 6.0447 6.0447 9.1134 9.1134 9.1510 9.1510 9.2203 9.2203 9.2984 9.2984 9.3484 9.3484 10.3642 10.3642 10.4433 10.4433 11.3002 11.3002 13.0953 13.0953 13.1314 13.1314 13.2560 13.2560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0056 0.0056 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 2298 PWs) bands (ev): -10.6026 -10.6007 -10.5956 -10.5907 -9.6106 -9.6060 -9.5593 -9.5528 -9.5494 -9.5454 3.4114 3.4360 6.0957 6.1216 8.7024 8.7379 9.0769 9.1085 9.1916 9.2098 9.2938 9.3011 9.5573 9.6680 10.1636 10.2644 10.3583 10.3813 11.4237 11.4243 12.5402 12.5749 12.7454 12.7607 13.7597 13.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 2296 PWs) bands (ev): -10.6053 -10.6007 -10.5928 -10.5893 -9.6108 -9.6045 -9.5600 -9.5553 -9.5474 -9.5448 3.2367 3.2709 6.5796 6.6383 7.9693 8.0824 8.9102 8.9166 9.2011 9.2338 9.4638 9.4786 9.6574 9.7423 10.0944 10.1600 10.1918 10.2247 11.6914 11.7121 12.2277 12.2608 12.7761 12.7851 14.4536 14.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 2309 PWs) bands (ev): -10.6033 -10.5996 -10.5915 -10.5911 -9.6082 -9.6042 -9.5573 -9.5563 -9.5485 -9.5465 2.9530 2.9744 6.6195 6.6344 8.1817 8.2258 8.6153 8.6200 9.4486 9.4724 9.6195 9.6346 9.7352 9.7615 10.0445 10.0677 10.1285 10.1671 12.0244 12.0570 12.1303 12.1386 12.5865 12.6298 15.2965 15.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 2300 PWs) bands (ev): -10.5984 -10.5976 -10.5941 -10.5881 -9.6035 -9.6026 -9.5575 -9.5554 -9.5508 -9.5461 2.0386 2.0430 7.1183 7.1301 8.2275 8.2329 8.3715 8.3865 9.1454 9.1737 9.2963 9.3190 10.2893 10.3234 10.6636 10.6772 10.7656 10.8217 11.5565 11.5592 12.7845 12.7896 14.1612 14.1964 15.5924 15.5938 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 2291 PWs) bands (ev): -10.5977 -10.5958 -10.5948 -10.5876 -9.6024 -9.6017 -9.5576 -9.5535 -9.5534 -9.5460 1.8353 1.8394 7.3650 7.3712 8.0642 8.0772 8.2048 8.2208 9.1135 9.1482 9.2413 9.2780 10.4701 10.5107 10.6776 10.6991 11.1203 11.1546 11.7687 11.7711 12.5801 12.5912 14.6794 14.7125 15.3761 15.3835 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9961 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 2307 PWs) bands (ev): -10.6009 -10.5997 -10.5945 -10.5880 -9.6068 -9.6038 -9.5585 -9.5555 -9.5494 -9.5452 2.5590 2.5734 6.8394 6.8654 8.3130 8.3406 8.5578 8.5840 9.2095 9.2596 9.4039 9.4493 9.7670 9.8377 10.3567 10.3794 10.5441 10.5780 11.5047 11.5204 12.5496 12.5894 13.8532 13.9265 14.3077 14.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 2306 PWs) bands (ev): -10.6047 -10.6004 -10.5936 -10.5883 -9.6100 -9.6042 -9.5599 -9.5555 -9.5475 -9.5450 3.0762 3.1064 6.7344 6.7948 7.8902 7.9795 8.7909 8.8404 9.2715 9.3000 9.4964 9.5489 9.6451 9.7173 10.1233 10.1708 10.1939 10.2455 11.7456 11.7611 12.1858 12.2500 12.9462 12.9758 14.3420 14.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 2299 PWs) bands (ev): -10.6015 -10.5991 -10.5945 -10.5886 -9.6070 -9.6040 -9.5577 -9.5555 -9.5497 -9.5459 2.6975 2.7118 6.7334 6.7536 8.2421 8.2700 8.6036 8.6203 9.3810 9.4316 9.4829 9.5026 9.7507 9.7992 10.2158 10.2553 10.3348 10.3811 11.8237 11.8567 12.4418 12.4566 12.7743 12.8053 15.4582 15.4619 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 2306 PWs) bands (ev): -10.6007 -10.5991 -10.5941 -10.5880 -9.6060 -9.6034 -9.5573 -9.5557 -9.5515 -9.5447 2.4789 2.4920 6.9692 6.9820 8.2038 8.2369 8.3800 8.3942 9.2730 9.3269 9.4841 9.5289 9.8487 9.9022 10.3543 10.3642 10.5297 10.5665 11.7236 11.7354 12.3559 12.4023 13.4054 13.4556 15.2074 15.2307 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 2307 PWs) bands (ev): -10.6009 -10.5997 -10.5945 -10.5880 -9.6068 -9.6038 -9.5585 -9.5555 -9.5494 -9.5452 2.5590 2.5734 6.8394 6.8654 8.3130 8.3406 8.5578 8.5840 9.2095 9.2596 9.4039 9.4493 9.7670 9.8377 10.3567 10.3794 10.5441 10.5780 11.5047 11.5204 12.5496 12.5894 13.8532 13.9265 14.3077 14.3182 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 2313 PWs) bands (ev): -10.6013 -10.6002 -10.5951 -10.5895 -9.6083 -9.6051 -9.5587 -9.5548 -9.5473 -9.5472 2.9076 2.9226 6.4467 6.4699 8.6132 8.6315 8.9171 8.9278 9.2161 9.2709 9.3214 9.3239 9.5838 9.6482 10.3110 10.3433 10.3603 10.4070 11.4467 11.4520 12.8140 12.8380 13.0476 13.0698 14.2017 14.2214 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 2300 PWs) bands (ev): -10.6036 -10.6006 -10.5961 -10.5885 -9.6108 -9.6052 -9.5606 -9.5531 -9.5486 -9.5450 3.2878 3.3172 6.3445 6.3896 8.3298 8.3816 9.0857 9.1457 9.1927 9.2253 9.3542 9.3822 9.5495 9.6502 10.1484 10.2039 10.2365 10.2864 11.4939 11.5120 12.3606 12.4358 13.1431 13.1600 13.4483 13.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 2289 PWs) bands (ev): -10.6059 -10.6009 -10.5951 -10.5873 -9.6119 -9.6045 -9.5617 -9.5537 -9.5480 -9.5437 3.3576 3.3977 6.6414 6.7526 7.7236 7.8757 9.0580 9.1091 9.1750 9.2096 9.4720 9.4991 9.6129 9.7028 9.9889 10.0624 10.1302 10.2059 11.5738 11.5926 12.2376 12.3074 12.9916 13.0257 13.6718 13.7223 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 2306 PWs) bands (ev): -10.6047 -10.6004 -10.5936 -10.5883 -9.6100 -9.6042 -9.5599 -9.5555 -9.5475 -9.5450 3.0762 3.1064 6.7344 6.7948 7.8902 7.9795 8.7909 8.8404 9.2715 9.3000 9.4964 9.5489 9.6451 9.7173 10.1233 10.1708 10.1939 10.2455 11.7456 11.7611 12.1858 12.2500 12.9462 12.9758 14.3420 14.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 2309 PWs) bands (ev): -10.6033 -10.5996 -10.5915 -10.5911 -9.6082 -9.6042 -9.5573 -9.5563 -9.5485 -9.5465 2.9530 2.9744 6.6195 6.6344 8.1817 8.2258 8.6153 8.6200 9.4486 9.4724 9.6195 9.6346 9.7352 9.7615 10.0445 10.0677 10.1285 10.1671 12.0244 12.0570 12.1303 12.1386 12.5865 12.6298 15.2964 15.3301 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 2306 PWs) bands (ev): -10.6047 -10.6004 -10.5936 -10.5883 -9.6100 -9.6042 -9.5599 -9.5555 -9.5475 -9.5450 3.0762 3.1064 6.7344 6.7948 7.8902 7.9795 8.7909 8.8404 9.2715 9.3000 9.4964 9.5489 9.6451 9.7173 10.1233 10.1708 10.1939 10.2455 11.7456 11.7611 12.1858 12.2500 12.9462 12.9758 14.3420 14.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 2300 PWs) bands (ev): -10.6036 -10.6006 -10.5961 -10.5885 -9.6108 -9.6052 -9.5606 -9.5531 -9.5486 -9.5450 3.2878 3.3172 6.3445 6.3896 8.3298 8.3816 9.0857 9.1457 9.1927 9.2253 9.3542 9.3822 9.5495 9.6502 10.1484 10.2039 10.2365 10.2864 11.4939 11.5120 12.3606 12.4358 13.1431 13.1600 13.4483 13.4930 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 2298 PWs) bands (ev): -10.6026 -10.6007 -10.5956 -10.5907 -9.6106 -9.6060 -9.5593 -9.5528 -9.5494 -9.5454 3.4114 3.4360 6.0957 6.1216 8.7024 8.7379 9.0769 9.1085 9.1916 9.2098 9.2938 9.3011 9.5573 9.6680 10.1636 10.2644 10.3583 10.3813 11.4237 11.4243 12.5402 12.5749 12.7454 12.7607 13.7597 13.7943 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 2296 PWs) bands (ev): -10.6053 -10.6007 -10.5928 -10.5893 -9.6108 -9.6045 -9.5600 -9.5553 -9.5474 -9.5448 3.2367 3.2709 6.5796 6.6383 7.9693 8.0824 8.9102 8.9166 9.2011 9.2338 9.4638 9.4786 9.6574 9.7423 10.0944 10.1600 10.1918 10.2247 11.6914 11.7121 12.2277 12.2608 12.7761 12.7851 14.4536 14.4866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 2306 PWs) bands (ev): -10.6047 -10.6004 -10.5936 -10.5883 -9.6100 -9.6042 -9.5599 -9.5555 -9.5475 -9.5450 3.0762 3.1064 6.7344 6.7948 7.8902 7.9795 8.7909 8.8404 9.2715 9.3000 9.4964 9.5489 9.6451 9.7173 10.1233 10.1708 10.1939 10.2455 11.7456 11.7611 12.1858 12.2500 12.9462 12.9758 14.3420 14.3882 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 2309 PWs) bands (ev): -10.6052 -10.6005 -10.5911 -10.5896 -9.6098 -9.6039 -9.5587 -9.5571 -9.5487 -9.5437 3.0012 3.0325 6.9665 7.0505 7.6781 7.8107 8.6372 8.6503 9.2491 9.2734 9.5626 9.5827 9.7189 9.7214 10.1736 10.1887 10.2649 10.2685 11.7859 11.8035 11.9931 12.0233 13.6489 13.6757 13.9001 13.9853 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 2289 PWs) bands (ev): -10.6059 -10.6009 -10.5951 -10.5873 -9.6119 -9.6045 -9.5617 -9.5537 -9.5480 -9.5437 3.3576 3.3977 6.6414 6.7526 7.7236 7.8757 9.0580 9.1091 9.1750 9.2096 9.4720 9.4991 9.6129 9.7028 9.9889 10.0624 10.1302 10.2059 11.5738 11.5926 12.2376 12.3074 12.9916 13.0257 13.6718 13.7224 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2299 ev ! total energy = -273.23549325 Ry Harris-Foulkes estimate = -273.23549326 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -92.32904493 Ry hartree contribution = 74.27338342 Ry xc contribution = -96.58984315 Ry ewald contribution = -158.58995454 Ry smearing contrib. (-TS) = -0.00003404 Ry convergence has been achieved in 10 iterations Writing output data file ZrNiSn.save init_run : 4.10s CPU 2.15s WALL ( 1 calls) electrons : 96.58s CPU 50.03s WALL ( 1 calls) Called by init_run: wfcinit : 3.51s CPU 1.82s WALL ( 1 calls) potinit : 0.07s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.10s CPU 41.48s WALL ( 10 calls) sum_band : 15.02s CPU 7.76s WALL ( 10 calls) v_of_rho : 0.07s CPU 0.04s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.06s CPU 0.03s WALL ( 11 calls) newd : 1.38s CPU 0.72s WALL ( 11 calls) mix_rho : 0.06s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.15s CPU 0.09s WALL ( 924 calls) cegterg : 78.68s CPU 40.74s WALL ( 440 calls) Called by sum_band: sum_band:bec : 2.97s CPU 1.51s WALL ( 440 calls) addusdens : 0.45s CPU 0.23s WALL ( 10 calls) Called by *egterg: h_psi : 55.81s CPU 29.17s WALL ( 1826 calls) s_psi : 1.46s CPU 0.79s WALL ( 1826 calls) g_psi : 0.05s CPU 0.02s WALL ( 1342 calls) cdiaghg : 20.26s CPU 10.36s WALL ( 1782 calls) cegterg:over : 1.38s CPU 0.71s WALL ( 1342 calls) cegterg:upda : 1.13s CPU 0.51s WALL ( 1342 calls) cegterg:last : 0.50s CPU 0.25s WALL ( 473 calls) cdiaghg:chol : 1.06s CPU 0.53s WALL ( 1782 calls) cdiaghg:inve : 0.48s CPU 0.22s WALL ( 1782 calls) cdiaghg:para : 1.07s CPU 0.59s WALL ( 3564 calls) Called by h_psi: h_psi:vloc : 51.94s CPU 27.14s WALL ( 1826 calls) h_psi:vnl : 3.83s CPU 2.00s WALL ( 1826 calls) add_vuspsi : 2.21s CPU 1.21s WALL ( 1826 calls) General routines calbec : 2.03s CPU 1.04s WALL ( 2266 calls) fft : 0.23s CPU 0.11s WALL ( 325 calls) ffts : 0.04s CPU 0.03s WALL ( 84 calls) fftw : 60.02s CPU 31.30s WALL ( 215312 calls) interpolate : 0.09s CPU 0.05s WALL ( 84 calls) Parallel routines fft_scatter : 18.58s CPU 9.78s WALL ( 215721 calls) PWSCF : 1m43.77s CPU 0m58.78s WALL This run was terminated on: 4:25:42 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=