Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:21:37 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 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 75 75 20 3663 3663 514 Max 76 76 21 3667 3667 517 Sum 5425 5425 1483 263875 263875 37117 bravais-lattice index = 14 lattice parameter (alat) = 13.8245 a.u. unit-cell volume = 1868.2232 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 92.00 number of Kohn-Sham states= 110 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.824452 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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: 263875 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 934, 110) NL pseudopotentials 2.82 Mb ( 467, 396) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3667) G-vector shells 0.01 Mb ( 1050) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.27 Mb ( 934, 440) Each subspace H/S matrix 0.08 Mb ( 73, 73) Each matrix 1.33 Mb ( 396, 2, 110) 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 91.97467, renormalised to 92.00000 Starting wfc are 140 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 83.5 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.78E-04, avg # of iterations = 2.6 total cpu time spent up to now is 40.1 secs total energy = -634.38186467 Ry Harris-Foulkes estimate = -634.58849250 Ry estimated scf accuracy < 0.33794892 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-04, avg # of iterations = 3.5 total cpu time spent up to now is 58.1 secs total energy = -634.44968348 Ry Harris-Foulkes estimate = -634.55306658 Ry estimated scf accuracy < 0.18835501 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-04, avg # of iterations = 2.5 total cpu time spent up to now is 73.6 secs total energy = -634.49577535 Ry Harris-Foulkes estimate = -634.50346390 Ry estimated scf accuracy < 0.01579159 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 3.0 total cpu time spent up to now is 91.6 secs total energy = -634.49980338 Ry Harris-Foulkes estimate = -634.50062853 Ry estimated scf accuracy < 0.00218134 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.37E-06, avg # of iterations = 4.4 total cpu time spent up to now is 109.3 secs total energy = -634.50034939 Ry Harris-Foulkes estimate = -634.50043604 Ry estimated scf accuracy < 0.00022973 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-07, avg # of iterations = 2.4 total cpu time spent up to now is 124.2 secs total energy = -634.50039816 Ry Harris-Foulkes estimate = -634.50039692 Ry estimated scf accuracy < 0.00000407 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-09, avg # of iterations = 3.5 total cpu time spent up to now is 142.8 secs total energy = -634.50040004 Ry Harris-Foulkes estimate = -634.50040001 Ry estimated scf accuracy < 0.00000039 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-10, avg # of iterations = 2.2 total cpu time spent up to now is 158.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 33079 PWs) bands (ev): -41.6593 -41.6593 -41.6577 -41.6577 -41.6577 -41.6577 -41.6577 -41.6577 -11.8239 -11.8239 -11.3308 -11.3308 -11.2231 -11.2231 -11.2214 -11.2214 -11.2214 -11.2214 -11.0374 -11.0374 -11.0357 -11.0357 -11.0357 -11.0357 -3.1226 -3.1226 -3.1226 -3.1226 -3.1085 -3.1085 -3.1085 -3.1085 -2.8441 -2.8441 -2.8413 -2.8413 -2.7815 -2.7815 -2.7815 -2.7815 -2.7043 -2.7043 -2.7043 -2.7043 -2.4980 -2.4980 -2.3797 -2.3797 -1.0129 -1.0129 -1.0129 -1.0129 -1.0030 -1.0030 -0.4169 -0.4169 -0.4169 -0.4169 0.2607 0.2607 0.2607 0.2607 0.3041 0.3041 0.9332 0.9332 0.9931 0.9931 0.9931 0.9931 1.2433 1.2433 1.3151 1.3151 1.3151 1.3151 1.6077 1.6077 1.6561 1.6561 1.6561 1.6561 1.7237 1.7237 1.7237 1.7237 1.8226 1.8226 1.9391 1.9391 1.9391 1.9391 6.1523 6.1523 6.2862 6.2862 8.6426 8.6426 8.6782 8.6782 8.6782 8.6782 9.1333 9.1333 9.1565 9.1565 9.1565 9.1565 9.3469 9.3469 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 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 ( 33021 PWs) bands (ev): -41.6591 -41.6591 -41.6579 -41.6579 -41.6577 -41.6577 -41.6577 -41.6577 -11.7476 -11.7476 -11.3593 -11.3593 -11.2501 -11.2501 -11.1969 -11.1969 -11.1957 -11.1957 -11.0790 -11.0790 -11.0656 -11.0656 -11.0644 -11.0644 -3.1623 -3.1623 -3.1404 -3.1404 -3.1271 -3.1271 -3.1064 -3.1064 -2.8800 -2.8800 -2.8736 -2.8736 -2.7739 -2.7739 -2.7709 -2.7709 -2.7201 -2.7201 -2.7111 -2.7111 -2.2631 -2.2631 -2.1376 -2.1376 -0.8613 -0.8613 -0.8533 -0.8533 -0.7479 -0.7479 -0.2925 -0.2925 -0.2893 -0.2893 0.0488 0.0488 0.2862 0.2862 0.3093 0.3093 0.8440 0.8440 0.8601 0.8601 0.8922 0.8922 1.0584 1.0584 1.1444 1.1444 1.1751 1.1751 1.3679 1.3679 1.4215 1.4215 1.4308 1.4308 1.5575 1.5575 1.6273 1.6273 1.6874 1.6874 1.8250 1.8250 1.8966 1.8966 6.6505 6.6505 6.7797 6.7797 8.8812 8.8812 8.9131 8.9131 8.9256 8.9256 9.5720 9.5720 9.6791 9.6791 9.6981 9.6981 9.7487 9.7487 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 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 ( 32970 PWs) bands (ev): -41.6589 -41.6589 -41.6581 -41.6581 -41.6577 -41.6577 -41.6577 -41.6577 -11.5698 -11.5698 -11.5383 -11.5383 -11.1761 -11.1761 -11.1747 -11.1747 -11.1357 -11.1357 -11.1346 -11.1346 -11.1298 -11.1298 -11.1287 -11.1287 -3.1900 -3.1900 -3.1683 -3.1683 -3.1299 -3.1299 -3.1062 -3.1062 -2.8959 -2.8959 -2.8950 -2.8950 -2.7639 -2.7639 -2.7476 -2.7476 -2.7369 -2.7369 -2.7202 -2.7202 -1.9741 -1.9741 -1.9421 -1.9421 -0.6057 -0.6057 -0.5925 -0.5925 -0.3357 -0.3357 -0.2940 -0.2940 -0.2858 -0.2858 -0.1578 -0.1578 0.5263 0.5263 0.5361 0.5361 0.5408 0.5408 0.5859 0.5859 0.6455 0.6455 0.6569 0.6569 0.8886 0.8886 0.9021 0.9021 1.1937 1.1937 1.2374 1.2374 1.2452 1.2452 1.3783 1.3783 1.6346 1.6346 1.7045 1.7045 1.7601 1.7601 1.8343 1.8343 7.1211 7.1211 7.2288 7.2288 9.1693 9.1693 9.1931 9.1931 9.5814 9.5814 9.8726 9.8726 10.3524 10.3524 10.3677 10.3677 10.3794 10.3794 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 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 ( 33021 PWs) bands (ev): -41.6591 -41.6591 -41.6578 -41.6578 -41.6577 -41.6577 -41.6577 -41.6577 -11.7476 -11.7476 -11.3593 -11.3593 -11.2501 -11.2501 -11.1969 -11.1969 -11.1957 -11.1957 -11.0790 -11.0790 -11.0656 -11.0656 -11.0644 -11.0644 -3.1623 -3.1623 -3.1404 -3.1404 -3.1271 -3.1271 -3.1064 -3.1064 -2.8800 -2.8800 -2.8736 -2.8736 -2.7739 -2.7739 -2.7709 -2.7709 -2.7201 -2.7201 -2.7111 -2.7111 -2.2631 -2.2631 -2.1376 -2.1376 -0.8613 -0.8613 -0.8533 -0.8533 -0.7479 -0.7479 -0.2925 -0.2925 -0.2893 -0.2893 0.0488 0.0488 0.2862 0.2862 0.3093 0.3093 0.8440 0.8440 0.8601 0.8601 0.8922 0.8922 1.0584 1.0584 1.1444 1.1444 1.1751 1.1751 1.3679 1.3679 1.4215 1.4215 1.4308 1.4308 1.5575 1.5575 1.6273 1.6273 1.6874 1.6874 1.8250 1.8250 1.8966 1.8966 6.6505 6.6505 6.7797 6.7797 8.8812 8.8812 8.9131 8.9131 8.9256 8.9256 9.5720 9.5720 9.6791 9.6791 9.6981 9.6981 9.7487 9.7487 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 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 ( 32968 PWs) bands (ev): -41.6591 -41.6591 -41.6579 -41.6579 -41.6577 -41.6577 -41.6577 -41.6577 -11.7217 -11.7217 -11.3186 -11.3186 -11.2412 -11.2412 -11.2235 -11.2235 -11.2227 -11.2227 -11.1662 -11.1662 -11.0376 -11.0376 -11.0368 -11.0368 -3.1631 -3.1631 -3.1592 -3.1592 -3.1223 -3.1223 -3.1146 -3.1146 -2.8840 -2.8840 -2.8802 -2.8802 -2.7785 -2.7785 -2.7654 -2.7654 -2.7240 -2.7240 -2.7134 -2.7134 -2.1714 -2.1714 -2.0528 -2.0528 -0.8505 -0.8505 -0.7173 -0.7173 -0.7117 -0.7117 -0.2678 -0.2678 -0.1541 -0.1541 -0.0886 -0.0886 0.3101 0.3101 0.3292 0.3292 0.6976 0.6976 0.8054 0.8054 0.8954 0.8954 0.9337 0.9337 1.1073 1.1073 1.1454 1.1454 1.3028 1.3028 1.4041 1.4041 1.4431 1.4431 1.4709 1.4709 1.6633 1.6633 1.6972 1.6972 1.7084 1.7084 1.7607 1.7607 6.8682 6.8682 6.9930 6.9930 8.9032 8.9032 9.1096 9.1096 9.1259 9.1259 9.4232 9.4232 9.9016 9.9017 9.9067 9.9067 9.9134 9.9134 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 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 ( 32969 PWs) bands (ev): -41.6588 -41.6588 -41.6582 -41.6582 -41.6577 -41.6577 -41.6577 -41.6577 -11.5667 -11.5667 -11.4299 -11.4299 -11.2865 -11.2865 -11.2472 -11.2472 -11.1975 -11.1975 -11.1303 -11.1303 -11.0732 -11.0732 -11.0659 -11.0659 -3.2037 -3.2037 -3.1624 -3.1624 -3.1294 -3.1294 -3.1172 -3.1172 -2.9248 -2.9248 -2.8698 -2.8698 -2.7645 -2.7645 -2.7540 -2.7540 -2.7334 -2.7334 -2.7255 -2.7255 -1.8675 -1.8675 -1.8049 -1.8049 -0.6778 -0.6778 -0.4618 -0.4618 -0.4175 -0.4175 -0.2219 -0.2219 -0.1548 -0.1548 -0.0095 -0.0095 0.3252 0.3252 0.3352 0.3352 0.4978 0.4978 0.5357 0.5357 0.7000 0.7000 0.7294 0.7294 0.7837 0.7837 0.9605 0.9605 1.1746 1.1746 1.2272 1.2272 1.3018 1.3018 1.3266 1.3266 1.5003 1.5003 1.5518 1.5518 1.6353 1.6353 1.7726 1.7726 7.4835 7.4835 7.5414 7.5414 9.1340 9.1340 9.5213 9.5213 9.5593 9.5593 10.0087 10.0087 10.4196 10.4196 10.5318 10.5318 10.7583 10.7584 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 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 ( 32990 PWs) bands (ev): -41.6589 -41.6589 -41.6581 -41.6581 -41.6577 -41.6577 -41.6577 -41.6577 -11.6318 -11.6318 -11.3768 -11.3768 -11.3420 -11.3420 -11.1634 -11.1634 -11.1530 -11.1530 -11.1323 -11.1323 -11.1321 -11.1321 -11.0562 -11.0562 -3.1980 -3.1980 -3.1534 -3.1534 -3.1267 -3.1267 -3.1160 -3.1160 -2.9239 -2.9239 -2.8622 -2.8622 -2.7690 -2.7690 -2.7594 -2.7594 -2.7267 -2.7267 -2.7229 -2.7229 -1.9928 -1.9928 -1.8896 -1.8896 -0.6764 -0.6764 -0.5784 -0.5784 -0.5165 -0.5165 -0.2159 -0.2159 -0.1958 -0.1958 -0.0979 -0.0979 0.2845 0.2845 0.3589 0.3589 0.5831 0.5831 0.6359 0.6359 0.8006 0.8006 0.8719 0.8719 0.9661 0.9661 1.0244 1.0244 1.1179 1.1179 1.2303 1.2303 1.4137 1.4137 1.4744 1.4744 1.4976 1.4976 1.5324 1.5324 1.5429 1.5429 1.8738 1.8738 7.2346 7.2346 7.3252 7.3252 9.0314 9.0314 9.3518 9.3518 9.4531 9.4531 10.0059 10.0059 10.2242 10.2242 10.2839 10.2839 10.2963 10.2963 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 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 ( 32970 PWs) bands (ev): -41.6589 -41.6589 -41.6581 -41.6581 -41.6577 -41.6577 -41.6577 -41.6577 -11.5698 -11.5698 -11.5383 -11.5383 -11.1761 -11.1761 -11.1747 -11.1747 -11.1357 -11.1357 -11.1346 -11.1346 -11.1298 -11.1298 -11.1287 -11.1287 -3.1900 -3.1900 -3.1683 -3.1683 -3.1299 -3.1299 -3.1062 -3.1062 -2.8959 -2.8959 -2.8950 -2.8950 -2.7639 -2.7639 -2.7476 -2.7476 -2.7369 -2.7369 -2.7202 -2.7202 -1.9741 -1.9741 -1.9421 -1.9421 -0.6057 -0.6057 -0.5925 -0.5925 -0.3357 -0.3357 -0.2940 -0.2940 -0.2858 -0.2858 -0.1578 -0.1578 0.5263 0.5263 0.5361 0.5361 0.5408 0.5408 0.5859 0.5859 0.6455 0.6455 0.6569 0.6569 0.8886 0.8886 0.9021 0.9021 1.1937 1.1937 1.2374 1.2374 1.2452 1.2452 1.3783 1.3783 1.6346 1.6346 1.7045 1.7045 1.7601 1.7601 1.8343 1.8343 7.1211 7.1211 7.2288 7.2288 9.1693 9.1693 9.1931 9.1931 9.5814 9.5814 9.8726 9.8726 10.3524 10.3524 10.3677 10.3677 10.3794 10.3794 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 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 ( 32969 PWs) bands (ev): -41.6588 -41.6588 -41.6582 -41.6582 -41.6577 -41.6577 -41.6577 -41.6577 -11.5667 -11.5667 -11.4299 -11.4299 -11.2865 -11.2865 -11.2472 -11.2472 -11.1975 -11.1975 -11.1303 -11.1303 -11.0732 -11.0732 -11.0659 -11.0659 -3.2037 -3.2037 -3.1624 -3.1624 -3.1294 -3.1294 -3.1172 -3.1172 -2.9248 -2.9248 -2.8698 -2.8698 -2.7645 -2.7645 -2.7540 -2.7540 -2.7334 -2.7334 -2.7255 -2.7255 -1.8675 -1.8675 -1.8049 -1.8049 -0.6778 -0.6778 -0.4618 -0.4618 -0.4175 -0.4175 -0.2219 -0.2219 -0.1548 -0.1548 -0.0095 -0.0095 0.3252 0.3252 0.3352 0.3352 0.4978 0.4978 0.5357 0.5357 0.7000 0.7000 0.7294 0.7294 0.7837 0.7837 0.9604 0.9604 1.1746 1.1746 1.2272 1.2272 1.3018 1.3018 1.3266 1.3266 1.5003 1.5003 1.5518 1.5518 1.6353 1.6353 1.7726 1.7726 7.4835 7.4835 7.5414 7.5414 9.1340 9.1340 9.5213 9.5213 9.5593 9.5593 10.0087 10.0087 10.4196 10.4196 10.5318 10.5318 10.7583 10.7584 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 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 ( 32972 PWs) bands (ev): -41.6585 -41.6585 -41.6585 -41.6585 -41.6577 -41.6577 -41.6577 -41.6577 -11.4588 -11.4588 -11.4588 -11.4588 -11.2823 -11.2823 -11.2823 -11.2823 -11.2241 -11.2241 -11.2241 -11.2241 -11.0382 -11.0382 -11.0382 -11.0382 -3.1915 -3.1915 -3.1915 -3.1915 -3.1252 -3.1252 -3.1252 -3.1252 -2.9007 -2.9007 -2.9007 -2.9007 -2.7511 -2.7511 -2.7511 -2.7511 -2.7370 -2.7370 -2.7370 -2.7370 -1.7079 -1.7079 -1.7079 -1.7079 -0.6542 -0.6542 -0.6542 -0.6542 -0.0948 -0.0948 -0.0948 -0.0948 0.1555 0.1555 0.1555 0.1555 0.2306 0.2306 0.2306 0.2306 0.3837 0.3837 0.3837 0.3837 0.5332 0.5332 0.5332 0.5332 0.6298 0.6298 0.6298 0.6298 1.2689 1.2689 1.2689 1.2689 1.3237 1.3237 1.3237 1.3237 1.4698 1.4698 1.4698 1.4698 1.6859 1.6859 1.6859 1.6859 7.8243 7.8243 7.8243 7.8243 9.2044 9.2044 9.2045 9.2045 9.9987 9.9987 9.9987 9.9987 10.9292 10.9292 10.9292 10.9292 11.1270 11.1271 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 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 ( 32969 PWs) bands (ev): -41.6588 -41.6588 -41.6582 -41.6582 -41.6577 -41.6577 -41.6577 -41.6577 -11.5667 -11.5667 -11.4299 -11.4299 -11.2865 -11.2865 -11.2472 -11.2472 -11.1975 -11.1975 -11.1303 -11.1303 -11.0732 -11.0732 -11.0659 -11.0659 -3.2037 -3.2037 -3.1624 -3.1624 -3.1294 -3.1294 -3.1172 -3.1172 -2.9248 -2.9248 -2.8698 -2.8698 -2.7645 -2.7645 -2.7540 -2.7540 -2.7334 -2.7334 -2.7255 -2.7255 -1.8675 -1.8675 -1.8049 -1.8049 -0.6778 -0.6778 -0.4618 -0.4618 -0.4175 -0.4175 -0.2219 -0.2219 -0.1548 -0.1548 -0.0095 -0.0095 0.3252 0.3252 0.3352 0.3352 0.4978 0.4978 0.5357 0.5357 0.7000 0.7000 0.7294 0.7294 0.7837 0.7837 0.9605 0.9605 1.1746 1.1746 1.2272 1.2272 1.3018 1.3018 1.3266 1.3266 1.5003 1.5003 1.5518 1.5518 1.6353 1.6353 1.7726 1.7726 7.4835 7.4835 7.5414 7.5414 9.1340 9.1340 9.5213 9.5213 9.5593 9.5593 10.0087 10.0087 10.4196 10.4196 10.5318 10.5318 10.7583 10.7583 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 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 ( 32990 PWs) bands (ev): -41.6589 -41.6589 -41.6581 -41.6581 -41.6577 -41.6577 -41.6577 -41.6577 -11.6318 -11.6318 -11.3768 -11.3768 -11.3420 -11.3420 -11.1634 -11.1634 -11.1530 -11.1530 -11.1323 -11.1323 -11.1321 -11.1321 -11.0562 -11.0562 -3.1980 -3.1980 -3.1534 -3.1534 -3.1267 -3.1267 -3.1160 -3.1160 -2.9239 -2.9239 -2.8622 -2.8622 -2.7690 -2.7690 -2.7594 -2.7594 -2.7267 -2.7267 -2.7229 -2.7229 -1.9928 -1.9928 -1.8896 -1.8896 -0.6764 -0.6764 -0.5784 -0.5784 -0.5165 -0.5165 -0.2159 -0.2159 -0.1958 -0.1958 -0.0979 -0.0979 0.2845 0.2845 0.3589 0.3589 0.5831 0.5831 0.6359 0.6359 0.8006 0.8006 0.8719 0.8719 0.9661 0.9661 1.0244 1.0244 1.1179 1.1179 1.2303 1.2303 1.4137 1.4137 1.4744 1.4744 1.4976 1.4976 1.5324 1.5324 1.5429 1.5429 1.8738 1.8738 7.2346 7.2346 7.3252 7.3252 9.0314 9.0314 9.3518 9.3518 9.4531 9.4531 10.0059 10.0059 10.2242 10.2242 10.2839 10.2839 10.2963 10.2963 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 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 ( 32900 PWs) bands (ev): -41.6585 -41.6585 -41.6585 -41.6585 -41.6577 -41.6577 -41.6577 -41.6577 -11.4162 -11.4162 -11.4161 -11.4161 -11.3853 -11.3853 -11.3844 -11.3844 -11.1023 -11.1023 -11.1020 -11.1020 -11.1006 -11.1006 -11.1000 -11.1000 -3.2150 -3.2150 -3.1608 -3.1608 -3.1273 -3.1273 -3.1249 -3.1249 -2.9363 -2.9363 -2.8647 -2.8647 -2.7605 -2.7605 -2.7516 -2.7516 -2.7378 -2.7378 -2.7296 -2.7296 -1.7119 -1.7119 -1.7038 -1.7038 -0.6678 -0.6678 -0.6471 -0.6471 -0.0623 -0.0623 -0.0274 -0.0274 0.0016 0.0016 0.0167 0.0167 0.1372 0.1372 0.1526 0.1526 0.3744 0.3744 0.3865 0.3865 0.6779 0.6779 0.7005 0.7005 0.8669 0.8669 0.9069 0.9069 1.1427 1.1427 1.1541 1.1541 1.2269 1.2269 1.2293 1.2293 1.5024 1.5024 1.5108 1.5108 1.6213 1.6213 1.6394 1.6394 7.8227 7.8227 7.8324 7.8324 9.2171 9.2171 9.2605 9.2605 10.1782 10.1782 10.2040 10.2040 10.7265 10.7266 10.7341 10.7342 11.1561 11.2164 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 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 4.6273 ev ! total energy = -634.50040013 Ry Harris-Foulkes estimate = -634.50040012 Ry estimated scf accuracy < 5.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -278.43131407 Ry hartree contribution = 190.01567170 Ry xc contribution = -196.10073376 Ry ewald contribution = -349.98402400 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file Li2ZnCl4.save init_run : 6.08s CPU 6.23s WALL ( 1 calls) electrons : 147.36s CPU 149.43s WALL ( 1 calls) Called by init_run: wfcinit : 5.54s CPU 5.58s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 124.82s CPU 125.74s WALL ( 9 calls) sum_band : 20.92s CPU 21.54s WALL ( 9 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 9 calls) v_h : 0.01s CPU 0.02s WALL ( 9 calls) v_xc : 0.15s CPU 0.14s WALL ( 9 calls) newd : 1.49s CPU 2.05s WALL ( 9 calls) mix_rho : 0.08s CPU 0.08s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.47s WALL ( 247 calls) cegterg : 117.96s CPU 118.83s WALL ( 117 calls) Called by sum_band: sum_band:bec : 1.44s CPU 1.44s WALL ( 117 calls) addusdens : 0.66s CPU 1.15s WALL ( 9 calls) Called by *egterg: h_psi : 93.19s CPU 93.97s WALL ( 496 calls) s_psi : 5.28s CPU 5.26s WALL ( 496 calls) g_psi : 0.12s CPU 0.12s WALL ( 366 calls) cdiaghg : 12.40s CPU 12.47s WALL ( 470 calls) cegterg:over : 4.50s CPU 4.45s WALL ( 366 calls) cegterg:upda : 3.61s CPU 3.63s WALL ( 366 calls) cegterg:last : 1.40s CPU 1.40s WALL ( 117 calls) cdiaghg:chol : 0.47s CPU 0.52s WALL ( 470 calls) cdiaghg:inve : 0.40s CPU 0.37s WALL ( 470 calls) cdiaghg:para : 0.87s CPU 0.84s WALL ( 940 calls) Called by h_psi: h_psi:vloc : 81.14s CPU 81.86s WALL ( 496 calls) h_psi:vnl : 11.79s CPU 11.83s WALL ( 496 calls) add_vuspsi : 5.67s CPU 5.68s WALL ( 496 calls) General routines calbec : 8.31s CPU 8.34s WALL ( 613 calls) fft : 0.31s CPU 0.32s WALL ( 173 calls) fftw : 93.02s CPU 93.87s WALL ( 167776 calls) Parallel routines fft_scatter : 44.43s CPU 44.79s WALL ( 167949 calls) PWSCF : 2m43.92s CPU 2m48.71s WALL This run was terminated on: 9:24:26 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=