Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 9:44:16 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 63 41 11 2845 1490 216 Max 64 42 12 2849 1509 220 Sum 4591 3001 835 204967 108139 15665 bravais-lattice index = 14 lattice parameter (alat) = 15.5271 a.u. unit-cell volume = 2647.0058 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 116.00 number of Kohn-Sham states= 140 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 276.0000 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)= 15.527086 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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 Se 6.00 78.96000 Se( 1.00) Zn 12.00 65.40900 Zn( 1.00) Y 11.00 88.90590 Y( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 204967 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 108139 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 378, 140) NL pseudopotentials 0.91 Mb ( 189, 316) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.02 Mb ( 2846) G-vector shells 0.01 Mb ( 895) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 378, 560) Each subspace H/S matrix 0.13 Mb ( 93, 93) Each matrix 1.35 Mb ( 316, 2, 140) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 115.97629, renormalised to 116.00000 Starting wfc are 204 randomized atomic wfcs total cpu time spent up to now is 7.8 secs per-process dynamical memory: 77.6 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 25.9 secs total energy = -798.59571268 Ry Harris-Foulkes estimate = -798.93771802 Ry estimated scf accuracy < 0.57900459 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.99E-04, avg # of iterations = 4.2 total cpu time spent up to now is 38.0 secs total energy = -798.68919923 Ry Harris-Foulkes estimate = -798.87421521 Ry estimated scf accuracy < 0.33620452 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.90E-04, avg # of iterations = 2.8 total cpu time spent up to now is 49.5 secs total energy = -798.76692366 Ry Harris-Foulkes estimate = -798.81121340 Ry estimated scf accuracy < 0.10794934 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-05, avg # of iterations = 3.0 total cpu time spent up to now is 60.6 secs total energy = -798.78842386 Ry Harris-Foulkes estimate = -798.78824045 Ry estimated scf accuracy < 0.00235689 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 10.8 total cpu time spent up to now is 84.9 secs total energy = -798.78883440 Ry Harris-Foulkes estimate = -798.78906241 Ry estimated scf accuracy < 0.00061832 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-07, avg # of iterations = 2.5 total cpu time spent up to now is 95.8 secs total energy = -798.78887312 Ry Harris-Foulkes estimate = -798.78890642 Ry estimated scf accuracy < 0.00008574 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.39E-08, avg # of iterations = 3.0 total cpu time spent up to now is 107.3 secs total energy = -798.78888959 Ry Harris-Foulkes estimate = -798.78889034 Ry estimated scf accuracy < 0.00000490 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-09, avg # of iterations = 3.3 total cpu time spent up to now is 119.9 secs total energy = -798.78889127 Ry Harris-Foulkes estimate = -798.78889147 Ry estimated scf accuracy < 0.00000065 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.57E-10, avg # of iterations = 3.1 total cpu time spent up to now is 130.5 secs total energy = -798.78889143 Ry Harris-Foulkes estimate = -798.78889146 Ry estimated scf accuracy < 0.00000009 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.10E-11, avg # of iterations = 3.0 total cpu time spent up to now is 141.2 secs total energy = -798.78889144 Ry Harris-Foulkes estimate = -798.78889145 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-12, avg # of iterations = 2.9 total cpu time spent up to now is 151.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13539 PWs) bands (ev): -36.3320 -36.3320 -36.3230 -36.3230 -36.3230 -36.3230 -36.3230 -36.3230 -17.3722 -17.3722 -17.3617 -17.3617 -17.3616 -17.3616 -17.3140 -17.3140 -16.0225 -16.0225 -15.9857 -15.9857 -15.9469 -15.9469 -15.9469 -15.9469 -15.8763 -15.8763 -15.8763 -15.8763 -15.8643 -15.8643 -15.8643 -15.8643 -6.6802 -6.6802 -6.0244 -6.0244 -6.0241 -6.0241 -6.0241 -6.0241 -5.8944 -5.8944 -5.7997 -5.7997 -5.7997 -5.7997 -5.7976 -5.7976 -0.8766 -0.8766 -0.8766 -0.8766 -0.8663 -0.8663 -0.8663 -0.8663 -0.5533 -0.5533 -0.5275 -0.5275 -0.5152 -0.5152 -0.5152 -0.5152 -0.5149 -0.5149 -0.5149 -0.5149 0.7300 0.7300 1.4367 1.4367 2.0605 2.0605 2.0605 2.0605 2.0973 2.0973 3.2401 3.2401 3.2401 3.2401 3.7530 3.7530 3.7530 3.7530 3.9216 3.9216 4.0186 4.0186 4.0186 4.0186 4.0214 4.0214 4.1108 4.1108 4.1108 4.1108 4.1792 4.1792 4.1907 4.1907 4.1907 4.1907 4.6465 4.6465 4.8693 4.8693 4.8693 4.8693 5.2540 5.2540 5.6669 5.6669 5.6669 5.6669 5.7717 5.7717 7.2188 7.2188 7.4730 7.4730 7.4730 7.4730 8.4953 8.4953 8.4953 8.4953 8.5184 8.5184 8.8165 8.8165 9.9132 9.9132 9.9289 9.9289 9.9290 9.9291 10.1057 10.1058 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9853 0.9853 0.9853 0.9853 0.0294 0.0294 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 13500 PWs) bands (ev): -36.3311 -36.3311 -36.3240 -36.3240 -36.3230 -36.3230 -36.3230 -36.3230 -17.3695 -17.3695 -17.3613 -17.3613 -17.3577 -17.3577 -17.3190 -17.3190 -16.0148 -16.0148 -15.9790 -15.9790 -15.9473 -15.9473 -15.9365 -15.9365 -15.8906 -15.8906 -15.8824 -15.8824 -15.8692 -15.8692 -15.8674 -15.8674 -6.5804 -6.5804 -6.0555 -6.0555 -6.0056 -6.0056 -6.0007 -6.0007 -5.9703 -5.9703 -5.8236 -5.8236 -5.8198 -5.8198 -5.8157 -5.8157 -0.8783 -0.8783 -0.8753 -0.8753 -0.8751 -0.8751 -0.8681 -0.8681 -0.5512 -0.5512 -0.5438 -0.5438 -0.5196 -0.5196 -0.5180 -0.5180 -0.5144 -0.5144 -0.5143 -0.5143 0.9995 0.9995 1.4832 1.4832 2.2543 2.2543 2.2766 2.2766 2.3884 2.3884 3.1528 3.1528 3.1541 3.1541 3.3987 3.3987 3.6100 3.6100 3.6194 3.6194 3.8015 3.8015 3.8736 3.8736 3.9008 3.9008 4.0239 4.0239 4.1157 4.1157 4.1381 4.1381 4.2100 4.2100 4.2852 4.2852 4.5831 4.5831 4.6734 4.6734 4.7699 4.7699 4.9586 4.9586 5.3116 5.3116 5.5354 5.5354 6.5284 6.5284 7.4384 7.4384 7.8050 7.8050 7.8105 7.8105 8.4767 8.4767 8.6528 8.6528 8.6645 8.6645 9.4780 9.4780 9.5469 9.5469 9.5534 9.5535 9.8855 9.8860 9.9754 9.9754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 13492 PWs) bands (ev): -36.3298 -36.3298 -36.3253 -36.3253 -36.3230 -36.3230 -36.3230 -36.3230 -17.3678 -17.3678 -17.3611 -17.3611 -17.3506 -17.3506 -17.3263 -17.3263 -16.0093 -16.0093 -15.9599 -15.9599 -15.9497 -15.9497 -15.9175 -15.9175 -15.9152 -15.9152 -15.9003 -15.9003 -15.8710 -15.8710 -15.8683 -15.8683 -6.4023 -6.4023 -6.1822 -6.1822 -6.0613 -6.0613 -5.9791 -5.9791 -5.9682 -5.9682 -5.8568 -5.8568 -5.8442 -5.8442 -5.8044 -5.8044 -0.8894 -0.8894 -0.8737 -0.8737 -0.8720 -0.8720 -0.8719 -0.8719 -0.5599 -0.5599 -0.5467 -0.5467 -0.5225 -0.5225 -0.5203 -0.5203 -0.5143 -0.5143 -0.5140 -0.5140 1.4119 1.4119 1.5189 1.5189 2.5462 2.5462 2.6061 2.6061 2.6593 2.6593 2.9330 2.9330 3.0285 3.0285 3.2242 3.2242 3.3467 3.3467 3.4319 3.4319 3.5737 3.5737 3.7104 3.7104 3.8479 3.8479 3.8899 3.8899 3.9311 3.9311 3.9416 3.9416 3.9462 3.9462 4.3234 4.3234 4.4109 4.4109 4.7068 4.7068 4.8477 4.8477 5.0610 5.0610 5.1454 5.1454 5.3611 5.3611 7.3547 7.3547 7.3716 7.3716 8.1544 8.1544 8.1659 8.1659 8.2210 8.2210 8.9507 8.9507 8.9582 8.9582 9.0013 9.0013 9.0014 9.0014 9.8537 9.8537 9.9692 9.9692 10.0124 10.0135 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 13500 PWs) bands (ev): -36.3311 -36.3311 -36.3239 -36.3239 -36.3230 -36.3230 -36.3230 -36.3230 -17.3695 -17.3695 -17.3614 -17.3614 -17.3577 -17.3577 -17.3190 -17.3190 -16.0148 -16.0148 -15.9790 -15.9790 -15.9473 -15.9473 -15.9365 -15.9365 -15.8905 -15.8905 -15.8823 -15.8823 -15.8692 -15.8692 -15.8674 -15.8674 -6.5804 -6.5804 -6.0555 -6.0555 -6.0056 -6.0056 -6.0007 -6.0007 -5.9703 -5.9703 -5.8236 -5.8236 -5.8198 -5.8198 -5.8157 -5.8157 -0.8783 -0.8783 -0.8753 -0.8753 -0.8751 -0.8751 -0.8681 -0.8681 -0.5512 -0.5512 -0.5438 -0.5438 -0.5196 -0.5196 -0.5180 -0.5180 -0.5144 -0.5144 -0.5143 -0.5143 0.9995 0.9995 1.4832 1.4832 2.2543 2.2543 2.2766 2.2766 2.3884 2.3884 3.1528 3.1528 3.1541 3.1541 3.3987 3.3987 3.6100 3.6100 3.6194 3.6194 3.8015 3.8015 3.8736 3.8736 3.9008 3.9008 4.0239 4.0239 4.1157 4.1157 4.1381 4.1381 4.2100 4.2100 4.2852 4.2852 4.5831 4.5831 4.6734 4.6734 4.7699 4.7699 4.9586 4.9586 5.3116 5.3116 5.5354 5.5354 6.5284 6.5284 7.4384 7.4384 7.8050 7.8050 7.8105 7.8105 8.4767 8.4767 8.6528 8.6528 8.6645 8.6645 9.4780 9.4780 9.5469 9.5469 9.5534 9.5534 9.8855 9.8855 9.9754 9.9754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 13463 PWs) bands (ev): -36.3307 -36.3307 -36.3243 -36.3243 -36.3230 -36.3230 -36.3230 -36.3230 -17.3683 -17.3683 -17.3619 -17.3619 -17.3557 -17.3557 -17.3210 -17.3210 -16.0099 -16.0099 -15.9810 -15.9810 -15.9404 -15.9404 -15.9388 -15.9388 -15.8915 -15.8915 -15.8828 -15.8828 -15.8741 -15.8741 -15.8700 -15.8700 -6.5487 -6.5487 -6.0720 -6.0720 -5.9922 -5.9922 -5.9921 -5.9921 -5.9386 -5.9386 -5.8692 -5.8692 -5.8349 -5.8349 -5.8333 -5.8333 -0.8778 -0.8778 -0.8772 -0.8772 -0.8733 -0.8733 -0.8717 -0.8717 -0.5515 -0.5515 -0.5454 -0.5454 -0.5211 -0.5211 -0.5195 -0.5195 -0.5157 -0.5157 -0.5136 -0.5136 1.0792 1.0792 1.5133 1.5133 2.3121 2.3121 2.3835 2.3835 2.4156 2.4156 3.0721 3.0721 3.2289 3.2289 3.3699 3.3699 3.6000 3.6000 3.6235 3.6235 3.7665 3.7665 3.8011 3.8011 3.8820 3.8820 4.0556 4.0556 4.0709 4.0709 4.1160 4.1160 4.2178 4.2178 4.2563 4.2563 4.4434 4.4434 4.6465 4.6465 4.7236 4.7236 4.8346 4.8346 5.1752 5.1752 5.3764 5.3764 6.7086 6.7086 7.6169 7.6169 7.8657 7.8657 8.0433 8.0433 8.3318 8.3318 8.8995 8.8995 8.9472 8.9472 9.3486 9.3486 9.5430 9.5430 9.5621 9.5621 9.7863 9.7863 9.8971 9.8971 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 13478 PWs) bands (ev): -36.3291 -36.3291 -36.3259 -36.3259 -36.3230 -36.3230 -36.3230 -36.3230 -17.3663 -17.3663 -17.3619 -17.3619 -17.3472 -17.3472 -17.3297 -17.3297 -16.0025 -16.0025 -15.9676 -15.9676 -15.9430 -15.9430 -15.9170 -15.9170 -15.9164 -15.9164 -15.8940 -15.8940 -15.8813 -15.8813 -15.8708 -15.8708 -6.3691 -6.3691 -6.1376 -6.1376 -6.0655 -6.0655 -6.0093 -6.0093 -5.9574 -5.9574 -5.8736 -5.8736 -5.8642 -5.8642 -5.8312 -5.8312 -0.8892 -0.8892 -0.8767 -0.8767 -0.8728 -0.8728 -0.8712 -0.8712 -0.5619 -0.5619 -0.5466 -0.5466 -0.5235 -0.5235 -0.5201 -0.5201 -0.5158 -0.5158 -0.5140 -0.5140 1.4765 1.4765 1.6029 1.6029 2.4732 2.4732 2.6833 2.6833 2.7499 2.7499 2.9085 2.9085 3.0891 3.0891 3.1655 3.1655 3.3629 3.3629 3.4673 3.4673 3.6365 3.6365 3.7724 3.7724 3.8328 3.8328 3.8571 3.8571 3.9456 3.9456 3.9978 3.9978 4.0962 4.0962 4.2139 4.2139 4.2396 4.2396 4.5636 4.5636 4.7060 4.7060 4.8499 4.8499 4.9111 4.9111 5.1624 5.1624 7.3991 7.3991 7.8308 7.8308 8.2247 8.2247 8.4590 8.4590 8.4724 8.4724 8.7687 8.7687 9.0273 9.0273 9.2419 9.2419 9.3224 9.3224 9.7227 9.7227 9.8059 9.8059 9.8305 9.8305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 13501 PWs) bands (ev): -36.3298 -36.3298 -36.3253 -36.3253 -36.3230 -36.3230 -36.3230 -36.3230 -17.3672 -17.3672 -17.3615 -17.3615 -17.3509 -17.3509 -17.3261 -17.3261 -16.0068 -16.0068 -15.9676 -15.9676 -15.9477 -15.9477 -15.9224 -15.9224 -15.9108 -15.9108 -15.8872 -15.8872 -15.8795 -15.8795 -15.8693 -15.8693 -6.4373 -6.4373 -6.0710 -6.0710 -6.0497 -6.0497 -6.0441 -6.0441 -5.9751 -5.9751 -5.8663 -5.8663 -5.8479 -5.8479 -5.8074 -5.8074 -0.8879 -0.8879 -0.8753 -0.8753 -0.8719 -0.8719 -0.8717 -0.8717 -0.5602 -0.5602 -0.5449 -0.5449 -0.5249 -0.5249 -0.5184 -0.5184 -0.5151 -0.5151 -0.5140 -0.5140 1.3561 1.3561 1.5464 1.5464 2.5013 2.5013 2.6384 2.6384 2.6767 2.6767 2.7919 2.7919 3.0326 3.0326 3.2198 3.2198 3.3492 3.3492 3.5048 3.5048 3.7405 3.7405 3.8598 3.8598 3.8853 3.8853 3.9357 3.9357 3.9602 3.9602 4.0339 4.0339 4.0926 4.0926 4.2903 4.2903 4.3375 4.3375 4.5087 4.5087 4.8250 4.8250 4.8794 4.8794 4.9232 4.9232 5.2943 5.2943 7.2508 7.2508 7.6740 7.6740 8.1414 8.1414 8.2389 8.2389 8.6088 8.6088 8.6674 8.6674 8.7434 8.7434 9.1916 9.1916 9.5508 9.5508 9.6370 9.6370 9.7076 9.7076 9.9412 9.9413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 13492 PWs) bands (ev): -36.3298 -36.3298 -36.3252 -36.3252 -36.3230 -36.3230 -36.3230 -36.3230 -17.3678 -17.3678 -17.3611 -17.3611 -17.3505 -17.3505 -17.3263 -17.3263 -16.0094 -16.0094 -15.9600 -15.9600 -15.9496 -15.9496 -15.9175 -15.9175 -15.9152 -15.9152 -15.9002 -15.9002 -15.8710 -15.8710 -15.8683 -15.8683 -6.4023 -6.4023 -6.1822 -6.1822 -6.0613 -6.0613 -5.9791 -5.9791 -5.9682 -5.9682 -5.8568 -5.8568 -5.8443 -5.8443 -5.8044 -5.8044 -0.8894 -0.8894 -0.8737 -0.8737 -0.8720 -0.8720 -0.8719 -0.8719 -0.5599 -0.5599 -0.5467 -0.5467 -0.5225 -0.5225 -0.5203 -0.5203 -0.5143 -0.5143 -0.5140 -0.5140 1.4119 1.4119 1.5189 1.5189 2.5462 2.5462 2.6061 2.6061 2.6593 2.6593 2.9330 2.9330 3.0285 3.0285 3.2242 3.2242 3.3467 3.3467 3.4319 3.4319 3.5737 3.5737 3.7104 3.7104 3.8479 3.8479 3.8899 3.8899 3.9311 3.9311 3.9416 3.9416 3.9462 3.9462 4.3234 4.3234 4.4109 4.4109 4.7068 4.7068 4.8477 4.8477 5.0610 5.0610 5.1454 5.1454 5.3611 5.3611 7.3547 7.3547 7.3717 7.3717 8.1544 8.1544 8.1659 8.1659 8.2210 8.2210 8.9507 8.9507 8.9583 8.9583 9.0013 9.0013 9.0014 9.0014 9.8536 9.8537 9.9691 9.9692 10.0124 10.0126 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 13478 PWs) bands (ev): -36.3291 -36.3291 -36.3259 -36.3259 -36.3230 -36.3230 -36.3230 -36.3230 -17.3663 -17.3663 -17.3619 -17.3619 -17.3472 -17.3472 -17.3297 -17.3297 -16.0025 -16.0025 -15.9676 -15.9676 -15.9430 -15.9430 -15.9170 -15.9170 -15.9164 -15.9164 -15.8939 -15.8939 -15.8814 -15.8814 -15.8708 -15.8708 -6.3691 -6.3691 -6.1376 -6.1376 -6.0655 -6.0655 -6.0093 -6.0093 -5.9574 -5.9574 -5.8736 -5.8736 -5.8642 -5.8642 -5.8312 -5.8312 -0.8892 -0.8892 -0.8767 -0.8767 -0.8728 -0.8728 -0.8712 -0.8712 -0.5619 -0.5619 -0.5466 -0.5466 -0.5235 -0.5235 -0.5201 -0.5201 -0.5158 -0.5158 -0.5140 -0.5140 1.4765 1.4765 1.6029 1.6029 2.4732 2.4732 2.6833 2.6833 2.7499 2.7499 2.9085 2.9085 3.0891 3.0891 3.1655 3.1655 3.3629 3.3629 3.4673 3.4673 3.6365 3.6365 3.7724 3.7724 3.8328 3.8328 3.8571 3.8571 3.9456 3.9456 3.9978 3.9978 4.0962 4.0962 4.2139 4.2139 4.2396 4.2396 4.5636 4.5636 4.7060 4.7060 4.8499 4.8499 4.9111 4.9111 5.1624 5.1624 7.3991 7.3991 7.8308 7.8308 8.2247 8.2247 8.4590 8.4590 8.4724 8.4724 8.7687 8.7687 9.0273 9.0273 9.2419 9.2419 9.3224 9.3224 9.7227 9.7227 9.8059 9.8059 9.8305 9.8305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 13544 PWs) bands (ev): -36.3275 -36.3275 -36.3275 -36.3275 -36.3230 -36.3230 -36.3230 -36.3230 -17.3639 -17.3639 -17.3638 -17.3638 -17.3384 -17.3384 -17.3384 -17.3384 -15.9861 -15.9861 -15.9860 -15.9860 -15.9215 -15.9215 -15.9215 -15.9215 -15.9122 -15.9122 -15.9122 -15.9122 -15.8773 -15.8773 -15.8773 -15.8773 -6.2579 -6.2579 -6.2579 -6.2579 -5.9735 -5.9735 -5.9735 -5.9735 -5.9288 -5.9288 -5.9288 -5.9288 -5.8985 -5.8985 -5.8985 -5.8985 -0.8842 -0.8842 -0.8842 -0.8842 -0.8723 -0.8723 -0.8723 -0.8723 -0.5559 -0.5559 -0.5559 -0.5559 -0.5210 -0.5210 -0.5210 -0.5210 -0.5161 -0.5161 -0.5161 -0.5161 1.6031 1.6031 1.6031 1.6031 2.5783 2.5783 2.5783 2.5783 2.8641 2.8641 2.8641 2.8641 3.3809 3.3809 3.3809 3.3809 3.5279 3.5279 3.5279 3.5279 3.6116 3.6116 3.6116 3.6116 3.6769 3.6769 3.6769 3.6769 3.7775 3.7775 3.7775 3.7775 4.1426 4.1426 4.1426 4.1426 4.2882 4.2882 4.2882 4.2882 4.6871 4.6871 4.6871 4.6871 5.0444 5.0444 5.0444 5.0444 7.4892 7.4892 7.4892 7.4892 8.8366 8.8366 8.8366 8.8366 9.0330 9.0330 9.0330 9.0330 9.1529 9.1529 9.1529 9.1529 9.2363 9.2363 9.2363 9.2363 9.6770 9.6770 9.6770 9.6770 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 13478 PWs) bands (ev): -36.3291 -36.3291 -36.3259 -36.3259 -36.3230 -36.3230 -36.3230 -36.3230 -17.3663 -17.3663 -17.3619 -17.3619 -17.3472 -17.3472 -17.3297 -17.3297 -16.0025 -16.0025 -15.9676 -15.9676 -15.9430 -15.9430 -15.9170 -15.9170 -15.9164 -15.9164 -15.8939 -15.8939 -15.8814 -15.8814 -15.8708 -15.8708 -6.3691 -6.3691 -6.1376 -6.1376 -6.0655 -6.0655 -6.0093 -6.0093 -5.9574 -5.9574 -5.8736 -5.8736 -5.8642 -5.8642 -5.8312 -5.8312 -0.8892 -0.8892 -0.8767 -0.8767 -0.8728 -0.8728 -0.8712 -0.8712 -0.5619 -0.5619 -0.5466 -0.5466 -0.5235 -0.5235 -0.5201 -0.5201 -0.5158 -0.5158 -0.5140 -0.5140 1.4765 1.4765 1.6029 1.6029 2.4732 2.4732 2.6833 2.6833 2.7499 2.7499 2.9085 2.9085 3.0891 3.0891 3.1655 3.1655 3.3629 3.3629 3.4673 3.4673 3.6365 3.6365 3.7724 3.7724 3.8328 3.8328 3.8571 3.8571 3.9456 3.9456 3.9978 3.9978 4.0962 4.0962 4.2139 4.2139 4.2396 4.2396 4.5636 4.5636 4.7060 4.7060 4.8499 4.8499 4.9111 4.9111 5.1624 5.1624 7.3991 7.3991 7.8308 7.8308 8.2247 8.2247 8.4590 8.4590 8.4724 8.4724 8.7687 8.7687 9.0273 9.0273 9.2419 9.2419 9.3224 9.3224 9.7227 9.7227 9.8059 9.8059 9.8304 9.8305 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 13501 PWs) bands (ev): -36.3298 -36.3298 -36.3252 -36.3252 -36.3230 -36.3230 -36.3230 -36.3230 -17.3672 -17.3672 -17.3615 -17.3615 -17.3509 -17.3509 -17.3261 -17.3261 -16.0068 -16.0068 -15.9675 -15.9675 -15.9477 -15.9477 -15.9224 -15.9224 -15.9108 -15.9108 -15.8872 -15.8872 -15.8795 -15.8795 -15.8694 -15.8694 -6.4373 -6.4373 -6.0710 -6.0710 -6.0497 -6.0497 -6.0441 -6.0441 -5.9751 -5.9751 -5.8663 -5.8663 -5.8479 -5.8479 -5.8074 -5.8074 -0.8879 -0.8879 -0.8753 -0.8753 -0.8719 -0.8719 -0.8717 -0.8717 -0.5602 -0.5602 -0.5449 -0.5449 -0.5249 -0.5249 -0.5184 -0.5184 -0.5151 -0.5151 -0.5140 -0.5140 1.3561 1.3561 1.5464 1.5464 2.5013 2.5013 2.6384 2.6384 2.6767 2.6767 2.7919 2.7919 3.0326 3.0326 3.2198 3.2198 3.3492 3.3492 3.5048 3.5048 3.7405 3.7405 3.8598 3.8598 3.8853 3.8853 3.9357 3.9357 3.9602 3.9602 4.0339 4.0339 4.0926 4.0926 4.2903 4.2903 4.3375 4.3375 4.5087 4.5087 4.8250 4.8250 4.8794 4.8794 4.9232 4.9232 5.2943 5.2943 7.2508 7.2508 7.6740 7.6740 8.1414 8.1414 8.2389 8.2389 8.6088 8.6088 8.6674 8.6674 8.7434 8.7434 9.1916 9.1916 9.5508 9.5508 9.6370 9.6370 9.7076 9.7076 9.9412 9.9413 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 13508 PWs) bands (ev): -36.3275 -36.3275 -36.3275 -36.3275 -36.3230 -36.3230 -36.3230 -36.3230 -17.3652 -17.3652 -17.3623 -17.3623 -17.3394 -17.3394 -17.3375 -17.3375 -15.9986 -15.9986 -15.9626 -15.9626 -15.9442 -15.9442 -15.9245 -15.9245 -15.9028 -15.9028 -15.8960 -15.8960 -15.8938 -15.8938 -15.8716 -15.8716 -6.2256 -6.2256 -6.2161 -6.2161 -6.0765 -6.0765 -6.0749 -6.0749 -5.9136 -5.9136 -5.9110 -5.9110 -5.8549 -5.8549 -5.8445 -5.8445 -0.8916 -0.8916 -0.8773 -0.8773 -0.8732 -0.8732 -0.8709 -0.8709 -0.5655 -0.5655 -0.5459 -0.5459 -0.5252 -0.5252 -0.5182 -0.5182 -0.5168 -0.5168 -0.5145 -0.5145 1.6459 1.6459 1.6666 1.6666 2.4541 2.4541 2.4834 2.4834 2.9945 2.9945 3.0233 3.0233 3.2083 3.2083 3.2426 3.2426 3.3784 3.3784 3.3830 3.3830 3.4213 3.4213 3.4981 3.4981 3.8378 3.8378 3.9073 3.9073 3.9178 3.9178 3.9695 3.9695 4.1804 4.1804 4.2066 4.2066 4.3210 4.3210 4.3625 4.3625 4.6825 4.6825 4.7459 4.7459 4.8564 4.8564 4.9046 4.9046 7.9212 7.9212 7.9345 7.9345 8.2457 8.2457 8.2747 8.2747 8.8628 8.8628 8.8671 8.8671 9.0606 9.0606 9.0786 9.0786 9.5168 9.5168 9.5417 9.5417 9.8128 9.8128 9.8229 9.8234 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.7241 ev ! total energy = -798.78889145 Ry Harris-Foulkes estimate = -798.78889145 Ry estimated scf accuracy < 6.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -314.40523635 Ry hartree contribution = 215.53237506 Ry xc contribution = -217.92918681 Ry ewald contribution = -481.98683441 Ry smearing contrib. (-TS) = -0.00000893 Ry convergence has been achieved in 11 iterations Writing output data file Y2ZnSe4.save init_run : 5.02s CPU 5.16s WALL ( 1 calls) electrons : 143.14s CPU 144.14s WALL ( 1 calls) Called by init_run: wfcinit : 4.52s CPU 4.59s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 123.76s CPU 124.56s WALL ( 12 calls) sum_band : 17.66s CPU 17.81s WALL ( 12 calls) v_of_rho : 0.19s CPU 0.19s WALL ( 12 calls) v_h : 0.01s CPU 0.02s WALL ( 12 calls) v_xc : 0.18s CPU 0.18s WALL ( 12 calls) newd : 1.39s CPU 1.44s WALL ( 12 calls) mix_rho : 0.13s CPU 0.13s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.17s WALL ( 325 calls) cegterg : 121.42s CPU 122.12s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.29s WALL ( 156 calls) addusdens : 1.00s CPU 1.00s WALL ( 12 calls) Called by *egterg: h_psi : 74.00s CPU 74.62s WALL ( 725 calls) s_psi : 4.64s CPU 4.62s WALL ( 725 calls) g_psi : 0.07s CPU 0.08s WALL ( 556 calls) cdiaghg : 34.99s CPU 35.14s WALL ( 699 calls) cegterg:over : 4.78s CPU 4.73s WALL ( 556 calls) cegterg:upda : 3.01s CPU 2.93s WALL ( 556 calls) cegterg:last : 1.21s CPU 1.23s WALL ( 156 calls) cdiaghg:chol : 1.24s CPU 1.32s WALL ( 699 calls) cdiaghg:inve : 1.06s CPU 1.06s WALL ( 699 calls) cdiaghg:para : 2.43s CPU 2.38s WALL ( 1398 calls) Called by h_psi: h_psi:vloc : 64.79s CPU 65.44s WALL ( 725 calls) h_psi:vnl : 9.06s CPU 9.00s WALL ( 725 calls) add_vuspsi : 4.47s CPU 4.43s WALL ( 725 calls) General routines calbec : 6.29s CPU 6.30s WALL ( 881 calls) fft : 0.50s CPU 0.50s WALL ( 366 calls) ffts : 0.06s CPU 0.05s WALL ( 96 calls) fftw : 73.77s CPU 74.46s WALL ( 272632 calls) interpolate : 0.19s CPU 0.18s WALL ( 96 calls) Parallel routines fft_scatter : 51.60s CPU 52.15s WALL ( 273094 calls) PWSCF : 2m37.04s CPU 2m39.78s WALL This run was terminated on: 9:46:56 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=