Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:39 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 36 processors 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 156 46 13 7728 1240 189 Max 158 47 14 7730 1273 192 Sum 5635 1663 475 278217 45143 6855 bravais-lattice index = 14 lattice parameter (alat) = 11.2364 a.u. unit-cell volume = 1003.1585 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.236426 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 O 6.00 15.99940 O( 1.00) Zn 12.00 65.40900 Zn( 1.00) V 13.00 50.94150 V( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 278217 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 45143 G-vectors FFT dimensions: ( 50, 50, 50) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.73 Mb ( 324, 148) NL pseudopotentials 0.78 Mb ( 162, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.06 Mb ( 7729) G-vector shells 0.01 Mb ( 1310) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.93 Mb ( 324, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.98952, renormalised to 124.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 6.6 secs per-process dynamical memory: 70.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 15.6 secs total energy = -1136.49381407 Ry Harris-Foulkes estimate = -1139.51575974 Ry estimated scf accuracy < 3.89623775 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 5.0 total cpu time spent up to now is 36.8 secs total energy = -1128.94920563 Ry Harris-Foulkes estimate = -1144.33584758 Ry estimated scf accuracy < 73.58415776 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-03, avg # of iterations = 5.1 total cpu time spent up to now is 55.9 secs total energy = -1138.72881975 Ry Harris-Foulkes estimate = -1139.46299018 Ry estimated scf accuracy < 2.62796419 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 2.5 total cpu time spent up to now is 65.1 secs total energy = -1138.87797303 Ry Harris-Foulkes estimate = -1138.94286290 Ry estimated scf accuracy < 0.54984678 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 5.5 total cpu time spent up to now is 77.8 secs total energy = -1138.91615894 Ry Harris-Foulkes estimate = -1138.94935248 Ry estimated scf accuracy < 0.58822663 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 2.3 total cpu time spent up to now is 86.8 secs total energy = -1138.86965034 Ry Harris-Foulkes estimate = -1138.94824354 Ry estimated scf accuracy < 0.55839742 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 2.5 total cpu time spent up to now is 95.9 secs total energy = -1138.88246562 Ry Harris-Foulkes estimate = -1138.89717897 Ry estimated scf accuracy < 0.08578309 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-05, avg # of iterations = 5.7 total cpu time spent up to now is 110.0 secs total energy = -1138.90803586 Ry Harris-Foulkes estimate = -1138.90913468 Ry estimated scf accuracy < 0.00531220 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-06, avg # of iterations = 5.5 total cpu time spent up to now is 123.0 secs total energy = -1138.90810849 Ry Harris-Foulkes estimate = -1138.90878374 Ry estimated scf accuracy < 0.00199179 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-06, avg # of iterations = 5.0 total cpu time spent up to now is 137.6 secs total energy = -1138.90858723 Ry Harris-Foulkes estimate = -1138.90865845 Ry estimated scf accuracy < 0.00017539 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 4.2 total cpu time spent up to now is 150.5 secs total energy = -1138.90862261 Ry Harris-Foulkes estimate = -1138.90862756 Ry estimated scf accuracy < 0.00003585 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-08, avg # of iterations = 1.7 total cpu time spent up to now is 159.1 secs total energy = -1138.90862495 Ry Harris-Foulkes estimate = -1138.90862522 Ry estimated scf accuracy < 0.00000111 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.95E-10, avg # of iterations = 5.1 total cpu time spent up to now is 178.7 secs total energy = -1138.90862579 Ry Harris-Foulkes estimate = -1138.90862597 Ry estimated scf accuracy < 0.00000083 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 1.1 total cpu time spent up to now is 186.9 secs total energy = -1138.90862579 Ry Harris-Foulkes estimate = -1138.90862583 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-10, avg # of iterations = 4.4 total cpu time spent up to now is 201.9 secs total energy = -1138.90862585 Ry Harris-Foulkes estimate = -1138.90862585 Ry estimated scf accuracy < 0.00000003 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 1.1 total cpu time spent up to now is 210.3 secs total energy = -1138.90862584 Ry Harris-Foulkes estimate = -1138.90862585 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-11, avg # of iterations = 2.1 total cpu time spent up to now is 220.5 secs total energy = -1138.90862585 Ry Harris-Foulkes estimate = -1138.90862585 Ry estimated scf accuracy < 0.00000001 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.44E-12, avg # of iterations = 1.0 total cpu time spent up to now is 228.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5673 PWs) bands (ev): -53.3482 -53.3482 -53.3091 -53.3091 -53.3091 -53.3091 -53.3091 -53.3091 -27.8418 -27.8418 -27.7707 -27.7707 -27.7707 -27.7707 -27.6587 -27.6587 -27.0377 -27.0377 -27.0314 -27.0314 -26.9368 -26.9368 -26.9368 -26.9368 -26.8266 -26.8266 -26.8266 -26.8266 -26.7922 -26.7922 -26.7922 -26.7922 -8.8354 -8.8354 -7.7465 -7.7465 -7.7442 -7.7442 -7.7441 -7.7441 -7.5607 -7.5607 -7.4258 -7.4258 -7.4247 -7.4247 -7.4247 -7.4247 2.8224 2.8224 4.1968 4.1968 4.2039 4.2039 4.2039 4.2039 4.2704 4.2704 4.2841 4.2841 4.2841 4.2841 4.3293 4.3293 4.3293 4.3293 4.4479 4.4479 4.6387 4.6387 4.6387 4.6387 4.7511 4.7511 4.9018 4.9018 4.9018 4.9018 6.2863 6.2863 6.2863 6.2863 6.5228 6.5228 6.5228 6.5228 6.5299 6.5299 6.5397 6.5397 6.5397 6.5397 7.2960 7.2960 7.2960 7.2960 7.3191 7.3191 7.5290 7.5290 7.5290 7.5290 7.5765 7.5765 7.6678 7.6678 7.6955 7.6955 7.6956 7.6956 8.8220 8.8220 8.8303 8.8303 8.8303 8.8303 10.9679 10.9679 10.9679 10.9679 11.0771 11.0771 12.0176 12.0176 12.0176 12.0176 12.0409 12.0409 12.8786 12.8786 12.8786 12.8786 12.8921 12.8921 12.9032 12.9032 12.9343 12.9343 12.9343 12.9343 13.7344 13.7344 14.8814 14.8814 14.8814 14.8814 14.8931 14.8931 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 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 0.2449 ( 5672 PWs) bands (ev): -53.3455 -53.3455 -53.3119 -53.3119 -53.3091 -53.3091 -53.3091 -53.3091 -27.8311 -27.8311 -27.7695 -27.7695 -27.7656 -27.7656 -27.6662 -27.6662 -27.0387 -27.0387 -27.0209 -27.0209 -26.9395 -26.9395 -26.9269 -26.9269 -26.8419 -26.8419 -26.8291 -26.8291 -26.8012 -26.8012 -26.7937 -26.7937 -8.7323 -8.7323 -7.7735 -7.7735 -7.7272 -7.7272 -7.7243 -7.7243 -7.6317 -7.6317 -7.4573 -7.4573 -7.4455 -7.4455 -7.4449 -7.4449 3.0171 3.0171 4.0490 4.0490 4.1342 4.1342 4.2065 4.2065 4.2283 4.2283 4.2853 4.2853 4.3824 4.3824 4.4071 4.4071 4.5249 4.5249 4.6374 4.6374 4.6751 4.6751 4.7016 4.7016 4.9387 4.9387 4.9417 4.9417 4.9722 4.9722 6.2477 6.2477 6.2505 6.2505 6.3359 6.3359 6.3488 6.3488 6.4551 6.4551 6.5221 6.5221 6.5393 6.5393 6.8941 6.8941 7.1540 7.1540 7.1690 7.1690 7.4595 7.4595 7.6477 7.6477 7.6571 7.6571 7.7021 7.7021 7.7044 7.7044 7.7996 7.7996 8.2039 8.2039 8.7336 8.7336 8.7367 8.7367 11.1796 11.1796 11.1809 11.1809 11.3625 11.3625 12.0830 12.0830 12.0889 12.0889 12.1131 12.1131 12.7778 12.7778 12.7826 12.7826 12.8115 12.8115 12.8817 12.8817 12.9031 12.9031 12.9193 12.9193 14.1773 14.1773 14.6786 14.6786 14.7858 14.7858 14.7861 14.7861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9960 0.9960 0.9768 0.9768 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 0.4899 ( 5630 PWs) bands (ev): -53.3397 -53.3397 -53.3176 -53.3176 -53.3091 -53.3091 -53.3091 -53.3091 -27.8145 -27.8145 -27.7677 -27.7677 -27.7511 -27.7511 -27.6839 -27.6839 -27.0439 -27.0439 -26.9880 -26.9880 -26.9531 -26.9531 -26.9044 -26.9044 -26.8708 -26.8708 -26.8421 -26.8421 -26.8131 -26.8131 -26.7954 -26.7954 -8.4820 -8.4820 -7.9448 -7.9448 -7.7580 -7.7580 -7.6898 -7.6898 -7.6836 -7.6836 -7.4876 -7.4876 -7.4837 -7.4837 -7.4557 -7.4557 3.4219 3.4219 3.9043 3.9043 4.1335 4.1335 4.2181 4.2181 4.2519 4.2519 4.3309 4.3309 4.4000 4.4000 4.4079 4.4079 4.4964 4.4964 4.8093 4.8093 4.8156 4.8156 4.8875 4.8875 5.2314 5.2314 5.2464 5.2464 5.7429 5.7429 5.9268 5.9268 5.9796 5.9796 6.1836 6.1836 6.2340 6.2340 6.2506 6.2506 6.3463 6.3463 6.4722 6.4722 6.5137 6.5137 6.7246 6.7246 6.7320 6.7320 7.0546 7.0546 7.3068 7.3068 7.7623 7.7623 7.7662 7.7662 7.9603 7.9603 7.9927 7.9927 7.9940 7.9940 8.5270 8.5270 8.5309 8.5309 11.5136 11.5136 11.5177 11.5177 11.8129 11.8129 12.1091 12.1091 12.2459 12.2459 12.2555 12.2555 12.5215 12.5215 12.5340 12.5340 12.5965 12.5965 12.8809 12.8809 12.8999 12.8999 12.9142 12.9142 14.4707 14.4707 14.6170 14.6170 14.6174 14.6174 14.6681 14.6689 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.0024 0.0024 0.0012 0.0012 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 0.2309-0.0816 ( 5672 PWs) bands (ev): -53.3455 -53.3455 -53.3119 -53.3119 -53.3091 -53.3091 -53.3091 -53.3091 -27.8311 -27.8311 -27.7696 -27.7696 -27.7656 -27.7656 -27.6662 -27.6662 -27.0387 -27.0387 -27.0209 -27.0209 -26.9395 -26.9395 -26.9269 -26.9269 -26.8419 -26.8419 -26.8290 -26.8290 -26.8012 -26.8012 -26.7937 -26.7937 -8.7323 -8.7323 -7.7734 -7.7734 -7.7272 -7.7272 -7.7243 -7.7243 -7.6317 -7.6317 -7.4573 -7.4573 -7.4455 -7.4455 -7.4449 -7.4449 3.0171 3.0171 4.0490 4.0490 4.1342 4.1342 4.2065 4.2065 4.2283 4.2283 4.2853 4.2853 4.3824 4.3824 4.4071 4.4071 4.5249 4.5249 4.6374 4.6374 4.6751 4.6751 4.7016 4.7016 4.9387 4.9387 4.9417 4.9417 4.9722 4.9722 6.2478 6.2478 6.2505 6.2505 6.3359 6.3359 6.3487 6.3487 6.4551 6.4551 6.5221 6.5221 6.5393 6.5393 6.8941 6.8941 7.1540 7.1540 7.1690 7.1690 7.4595 7.4595 7.6477 7.6477 7.6571 7.6571 7.7021 7.7021 7.7044 7.7044 7.7996 7.7996 8.2039 8.2039 8.7336 8.7336 8.7367 8.7367 11.1796 11.1796 11.1809 11.1809 11.3625 11.3625 12.0830 12.0830 12.0889 12.0889 12.1131 12.1131 12.7778 12.7778 12.7826 12.7826 12.8115 12.8115 12.8817 12.8817 12.9031 12.9031 12.9193 12.9193 14.1773 14.1773 14.6786 14.6786 14.7858 14.7858 14.7861 14.7861 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.9960 0.9960 0.9768 0.9768 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 0.2309 0.1633 ( 5641 PWs) bands (ev): -53.3444 -53.3444 -53.3128 -53.3128 -53.3091 -53.3091 -53.3091 -53.3091 -27.8270 -27.8270 -27.7716 -27.7716 -27.7619 -27.7619 -27.6689 -27.6689 -27.0325 -27.0325 -27.0252 -27.0252 -26.9325 -26.9325 -26.9305 -26.9305 -26.8417 -26.8417 -26.8346 -26.8346 -26.8006 -26.8006 -26.7980 -26.7980 -8.6987 -8.6987 -7.7906 -7.7906 -7.7153 -7.7153 -7.7152 -7.7152 -7.6170 -7.6170 -7.4917 -7.4917 -7.4593 -7.4593 -7.4586 -7.4586 3.0766 3.0766 4.0071 4.0071 4.1561 4.1561 4.2459 4.2459 4.2460 4.2460 4.2957 4.2957 4.3784 4.3784 4.4047 4.4047 4.4410 4.4410 4.5609 4.5609 4.8163 4.8163 4.8814 4.8814 4.8870 4.8870 4.9709 4.9709 4.9803 4.9803 6.2078 6.2078 6.2990 6.2990 6.3209 6.3209 6.3454 6.3454 6.3553 6.3553 6.3633 6.3633 6.7301 6.7301 6.9057 6.9057 7.2156 7.2156 7.2265 7.2265 7.5060 7.5060 7.5298 7.5298 7.5498 7.5498 7.5958 7.5958 7.7145 7.7145 7.7304 7.7304 8.2700 8.2700 8.5875 8.5875 8.5937 8.5937 11.1736 11.1736 11.2968 11.2968 11.4756 11.4756 11.9648 11.9648 12.1856 12.1856 12.2023 12.2023 12.7663 12.7663 12.7872 12.7872 12.8149 12.8149 12.8362 12.8362 12.9105 12.9105 12.9106 12.9106 14.0292 14.0292 14.3526 14.3526 14.7920 14.7920 14.7960 14.7960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1691 0.1691 0.0564 0.0564 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 0.2309 0.4082 ( 5617 PWs) bands (ev): -53.3391 -53.3391 -53.3182 -53.3182 -53.3091 -53.3091 -53.3091 -53.3091 -27.8106 -27.8106 -27.7716 -27.7716 -27.7490 -27.7490 -27.6848 -27.6848 -27.0378 -27.0378 -27.0012 -27.0012 -26.9418 -26.9418 -26.9094 -26.9094 -26.8674 -26.8674 -26.8398 -26.8398 -26.8154 -26.8154 -26.7994 -26.7994 -8.4919 -8.4919 -7.8721 -7.8721 -7.7574 -7.7574 -7.7008 -7.7008 -7.6780 -7.6780 -7.5251 -7.5251 -7.4977 -7.4977 -7.4653 -7.4653 3.4037 3.4037 3.9196 3.9196 4.1355 4.1355 4.2401 4.2401 4.2653 4.2653 4.3503 4.3503 4.4054 4.4054 4.4335 4.4335 4.5395 4.5395 4.6035 4.6035 4.8278 4.8278 4.9239 4.9239 5.1148 5.1148 5.2184 5.2184 5.5309 5.5309 6.0309 6.0309 6.0974 6.0974 6.2032 6.2032 6.2723 6.2723 6.3092 6.3092 6.3551 6.3551 6.4428 6.4428 6.6957 6.6957 6.8454 6.8454 7.1049 7.1049 7.2832 7.2832 7.4452 7.4452 7.5909 7.5909 7.6460 7.6460 7.7159 7.7159 7.8139 7.8139 7.8587 7.8587 8.3875 8.3875 8.4026 8.4026 11.4536 11.4536 11.6270 11.6270 11.8517 11.8517 11.9934 11.9934 12.2592 12.2592 12.3356 12.3356 12.5515 12.5515 12.5885 12.5885 12.8113 12.8113 12.8441 12.8441 12.8654 12.8654 12.9068 12.9068 14.0429 14.0429 14.0826 14.0826 14.5784 14.5784 14.5827 14.5827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 0.2309-0.5715 ( 5623 PWs) bands (ev): -53.3362 -53.3362 -53.3211 -53.3211 -53.3091 -53.3091 -53.3091 -53.3091 -27.8050 -27.8050 -27.7704 -27.7704 -27.7410 -27.7410 -27.6945 -27.6945 -27.0421 -27.0421 -26.9730 -26.9730 -26.9627 -26.9627 -26.8956 -26.8956 -26.8798 -26.8798 -26.8425 -26.8425 -26.8238 -26.8238 -26.7990 -26.7990 -8.3435 -8.3435 -7.9968 -7.9968 -7.7786 -7.7786 -7.7439 -7.7439 -7.6661 -7.6661 -7.5096 -7.5096 -7.5047 -7.5047 -7.4610 -7.4610 3.5736 3.5736 3.8645 3.8645 4.1248 4.1248 4.2193 4.2193 4.2866 4.2866 4.3807 4.3807 4.4307 4.4307 4.4647 4.4647 4.5591 4.5591 4.7632 4.7632 4.8345 4.8345 4.8995 4.8995 5.2436 5.2436 5.2749 5.2749 5.7955 5.7955 5.9130 5.9130 5.9438 5.9438 6.1267 6.1267 6.2122 6.2122 6.3288 6.3288 6.4261 6.4261 6.4842 6.4842 6.5199 6.5199 6.7575 6.7575 6.7984 6.7984 6.9652 6.9652 7.3327 7.3327 7.5948 7.5948 7.6274 7.6274 7.8494 7.8494 7.8955 7.8955 8.0721 8.0721 8.1194 8.1194 8.3780 8.3780 11.6499 11.6499 11.7576 11.7576 12.0102 12.0102 12.0829 12.0829 12.2223 12.2223 12.2870 12.2870 12.4302 12.4302 12.5456 12.5456 12.7273 12.7273 12.8521 12.8521 12.8867 12.8867 12.9018 12.9018 14.1117 14.1117 14.2444 14.2444 14.4984 14.4984 14.5324 14.5324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0136 0.0136 0.0001 0.0001 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 0.2309-0.3266 ( 5636 PWs) bands (ev): -53.3414 -53.3414 -53.3159 -53.3159 -53.3091 -53.3091 -53.3091 -53.3091 -27.8176 -27.8176 -27.7698 -27.7698 -27.7558 -27.7558 -27.6779 -27.6779 -27.0402 -27.0402 -27.0045 -27.0045 -26.9438 -26.9438 -26.9137 -26.9137 -26.8613 -26.8613 -26.8326 -26.8326 -26.8133 -26.8133 -26.7967 -26.7967 -8.5762 -8.5762 -7.8052 -7.8052 -7.7440 -7.7440 -7.7204 -7.7204 -7.7007 -7.7007 -7.5177 -7.5177 -7.4697 -7.4697 -7.4387 -7.4387 3.2785 3.2785 3.9708 3.9708 4.1133 4.1133 4.2315 4.2315 4.2569 4.2569 4.3239 4.3239 4.4046 4.4046 4.4365 4.4365 4.5290 4.5290 4.6802 4.6802 4.8196 4.8196 4.8260 4.8260 4.9419 4.9419 5.1943 5.1943 5.3721 5.3721 6.0822 6.0822 6.1908 6.1908 6.2162 6.2162 6.2399 6.2399 6.3880 6.3880 6.4006 6.4006 6.4105 6.4105 6.5340 6.5340 7.0814 7.0814 7.1852 7.1852 7.4343 7.4343 7.4952 7.4952 7.5407 7.5407 7.6329 7.6329 7.7636 7.7636 7.8568 7.8568 7.9363 7.9363 8.3496 8.3496 8.6521 8.6521 11.4257 11.4257 11.4586 11.4586 11.6762 11.6762 12.0909 12.0909 12.1795 12.1795 12.2448 12.2448 12.5088 12.5088 12.7389 12.7389 12.8304 12.8304 12.8390 12.8390 12.8570 12.8570 12.8996 12.8996 14.3374 14.3374 14.4186 14.4186 14.6096 14.6096 14.6648 14.6648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.2427 0.2427 0.0026 0.0026 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 0.4619-0.1633 ( 5630 PWs) bands (ev): -53.3397 -53.3397 -53.3176 -53.3176 -53.3091 -53.3091 -53.3091 -53.3091 -27.8145 -27.8145 -27.7677 -27.7677 -27.7511 -27.7511 -27.6839 -27.6839 -27.0439 -27.0439 -26.9880 -26.9880 -26.9531 -26.9531 -26.9044 -26.9044 -26.8709 -26.8709 -26.8421 -26.8421 -26.8131 -26.8131 -26.7954 -26.7954 -8.4819 -8.4819 -7.9448 -7.9448 -7.7579 -7.7579 -7.6898 -7.6898 -7.6836 -7.6836 -7.4876 -7.4876 -7.4837 -7.4837 -7.4556 -7.4556 3.4219 3.4219 3.9043 3.9043 4.1335 4.1335 4.2181 4.2181 4.2519 4.2519 4.3309 4.3309 4.4000 4.4000 4.4079 4.4079 4.4964 4.4964 4.8093 4.8093 4.8156 4.8156 4.8875 4.8875 5.2314 5.2314 5.2464 5.2464 5.7429 5.7429 5.9268 5.9268 5.9796 5.9796 6.1836 6.1836 6.2340 6.2340 6.2506 6.2506 6.3462 6.3462 6.4722 6.4722 6.5137 6.5137 6.7246 6.7246 6.7320 6.7320 7.0546 7.0546 7.3068 7.3068 7.7624 7.7624 7.7662 7.7662 7.9602 7.9602 7.9927 7.9927 7.9940 7.9940 8.5270 8.5270 8.5309 8.5309 11.5136 11.5136 11.5177 11.5177 11.8129 11.8129 12.1091 12.1091 12.2459 12.2459 12.2555 12.2555 12.5215 12.5215 12.5340 12.5340 12.5965 12.5965 12.8809 12.8809 12.8999 12.8999 12.9142 12.9142 14.4707 14.4707 14.6170 14.6170 14.6174 14.6174 14.6680 14.6680 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9826 0.9826 0.0024 0.0024 0.0012 0.0012 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 0.4619 0.0816 ( 5617 PWs) bands (ev): -53.3391 -53.3391 -53.3182 -53.3182 -53.3091 -53.3091 -53.3091 -53.3091 -27.8106 -27.8106 -27.7716 -27.7716 -27.7490 -27.7490 -27.6848 -27.6848 -27.0378 -27.0378 -27.0012 -27.0012 -26.9418 -26.9418 -26.9094 -26.9094 -26.8674 -26.8674 -26.8398 -26.8398 -26.8154 -26.8154 -26.7994 -26.7994 -8.4919 -8.4919 -7.8720 -7.8720 -7.7574 -7.7574 -7.7008 -7.7008 -7.6780 -7.6780 -7.5252 -7.5252 -7.4977 -7.4977 -7.4652 -7.4652 3.4037 3.4037 3.9196 3.9196 4.1355 4.1355 4.2401 4.2401 4.2653 4.2653 4.3503 4.3503 4.4053 4.4053 4.4335 4.4335 4.5395 4.5395 4.6035 4.6035 4.8278 4.8278 4.9239 4.9239 5.1148 5.1148 5.2184 5.2184 5.5309 5.5309 6.0309 6.0309 6.0974 6.0974 6.2032 6.2032 6.2723 6.2723 6.3092 6.3092 6.3552 6.3552 6.4428 6.4428 6.6957 6.6957 6.8454 6.8454 7.1049 7.1049 7.2832 7.2832 7.4452 7.4452 7.5910 7.5910 7.6461 7.6461 7.7159 7.7159 7.8139 7.8139 7.8587 7.8587 8.3875 8.3875 8.4026 8.4026 11.4536 11.4536 11.6270 11.6270 11.8517 11.8517 11.9934 11.9934 12.2592 12.2592 12.3356 12.3356 12.5515 12.5515 12.5885 12.5885 12.8113 12.8113 12.8441 12.8441 12.8654 12.8654 12.9068 12.9068 14.0429 14.0429 14.0826 14.0826 14.5784 14.5784 14.5827 14.5827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 0.4619 0.3266 ( 5614 PWs) bands (ev): -53.3347 -53.3347 -53.3226 -53.3226 -53.3091 -53.3091 -53.3091 -53.3091 -27.7974 -27.7974 -27.7781 -27.7781 -27.7355 -27.7355 -27.6980 -27.6980 -27.0209 -27.0209 -27.0164 -27.0164 -26.9204 -26.9204 -26.9156 -26.9156 -26.8690 -26.8690 -26.8589 -26.8589 -26.8111 -26.8111 -26.8087 -26.8087 -8.3558 -8.3558 -7.9851 -7.9851 -7.6869 -7.6869 -7.6474 -7.6474 -7.6447 -7.6447 -7.6207 -7.6207 -7.5355 -7.5355 -7.5330 -7.5330 3.5841 3.5841 3.8567 3.8567 4.2090 4.2090 4.2326 4.2326 4.2614 4.2614 4.2975 4.2975 4.3853 4.3853 4.4235 4.4235 4.5538 4.5538 4.6504 4.6504 4.8417 4.8417 4.8805 4.8805 5.2325 5.2325 5.2431 5.2431 5.7294 5.7294 6.1020 6.1020 6.1645 6.1645 6.2373 6.2373 6.2791 6.2791 6.2973 6.2973 6.4299 6.4299 6.5549 6.5549 6.8730 6.8730 6.8812 6.8812 6.9723 6.9723 7.1744 7.1744 7.2493 7.2493 7.3188 7.3188 7.4602 7.4602 7.4632 7.4632 7.8727 7.8727 7.8864 7.8864 8.1757 8.1757 8.1862 8.1862 11.4654 11.4654 11.7533 11.7533 11.9416 11.9416 12.1766 12.1766 12.4092 12.4092 12.4174 12.4174 12.4818 12.4818 12.6391 12.6391 12.8034 12.8034 12.8175 12.8175 12.8918 12.8918 12.8968 12.8968 13.5707 13.5707 13.5917 13.5917 14.3316 14.3316 14.3336 14.3336 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.2834 0.2834 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 0.4619-0.6532 ( 5644 PWs) bands (ev): -53.3305 -53.3305 -53.3268 -53.3268 -53.3091 -53.3091 -53.3091 -53.3091 -27.7927 -27.7927 -27.7781 -27.7781 -27.7244 -27.7244 -27.7106 -27.7106 -27.0341 -27.0341 -26.9906 -26.9906 -26.9417 -26.9417 -26.8958 -26.8958 -26.8805 -26.8805 -26.8534 -26.8534 -26.8246 -26.8246 -26.8042 -26.8042 -8.1764 -8.1764 -8.1036 -8.1036 -7.8019 -7.8019 -7.7088 -7.7088 -7.6336 -7.6336 -7.5457 -7.5457 -7.5351 -7.5351 -7.5141 -7.5141 3.7157 3.7157 3.8042 3.8042 4.1485 4.1485 4.1809 4.1809 4.3013 4.3013 4.3663 4.3663 4.4652 4.4652 4.5413 4.5413 4.6514 4.6514 4.6966 4.6966 4.7475 4.7475 4.8079 4.8079 5.1944 5.1944 5.3236 5.3236 5.8163 5.8163 5.9798 5.9798 6.0269 6.0269 6.1388 6.1388 6.4043 6.4043 6.4246 6.4246 6.5892 6.5892 6.5999 6.5999 6.6231 6.6231 6.7422 6.7422 6.8619 6.8619 7.0732 7.0732 7.1322 7.1322 7.2857 7.2857 7.5655 7.5655 7.7211 7.7211 7.7673 7.7673 7.8736 7.8736 8.0631 8.0631 8.0770 8.0770 11.6805 11.6805 11.7639 11.7639 12.1275 12.1275 12.2070 12.2070 12.2815 12.2815 12.4553 12.4553 12.4770 12.4770 12.4927 12.4927 12.8305 12.8305 12.8441 12.8441 12.8739 12.8739 12.8880 12.8880 13.6358 13.6358 13.6663 13.6663 14.2853 14.2853 14.3105 14.3105 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 1.0000 1.0000 1.0000 1.0000 0.9358 0.9358 0.0407 0.0407 0.0002 0.0002 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 0.4619-0.4082 ( 5623 PWs) bands (ev): -53.3362 -53.3362 -53.3211 -53.3211 -53.3091 -53.3091 -53.3091 -53.3091 -27.8050 -27.8050 -27.7704 -27.7704 -27.7410 -27.7410 -27.6945 -27.6945 -27.0421 -27.0421 -26.9730 -26.9730 -26.9627 -26.9627 -26.8956 -26.8956 -26.8798 -26.8798 -26.8425 -26.8425 -26.8238 -26.8238 -26.7990 -26.7990 -8.3434 -8.3434 -7.9968 -7.9968 -7.7786 -7.7786 -7.7440 -7.7440 -7.6661 -7.6661 -7.5096 -7.5096 -7.5048 -7.5048 -7.4609 -7.4609 3.5736 3.5736 3.8645 3.8645 4.1248 4.1248 4.2193 4.2193 4.2866 4.2866 4.3807 4.3807 4.4307 4.4307 4.4647 4.4647 4.5591 4.5591 4.7633 4.7633 4.8345 4.8345 4.8995 4.8995 5.2436 5.2436 5.2749 5.2749 5.7955 5.7955 5.9131 5.9131 5.9438 5.9438 6.1267 6.1267 6.2122 6.2122 6.3288 6.3288 6.4261 6.4261 6.4842 6.4842 6.5199 6.5199 6.7575 6.7575 6.7984 6.7984 6.9652 6.9652 7.3327 7.3327 7.5948 7.5948 7.6274 7.6274 7.8493 7.8493 7.8955 7.8955 8.0721 8.0721 8.1194 8.1194 8.3780 8.3780 11.6499 11.6499 11.7576 11.7576 12.0102 12.0102 12.0829 12.0829 12.2223 12.2223 12.2870 12.2870 12.4302 12.4302 12.5456 12.5456 12.7273 12.7273 12.8521 12.8521 12.8867 12.8867 12.9018 12.9018 14.1117 14.1117 14.2444 14.2444 14.4984 14.4984 14.5324 14.5324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0136 0.0136 0.0001 0.0001 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 = 0.2000 0.3464-0.2449 ( 5617 PWs) bands (ev): -53.3391 -53.3391 -53.3182 -53.3182 -53.3091 -53.3091 -53.3091 -53.3091 -27.8106 -27.8106 -27.7716 -27.7716 -27.7490 -27.7490 -27.6848 -27.6848 -27.0378 -27.0378 -27.0012 -27.0012 -26.9418 -26.9418 -26.9094 -26.9094 -26.8674 -26.8674 -26.8398 -26.8398 -26.8154 -26.8154 -26.7994 -26.7994 -8.4919 -8.4919 -7.8720 -7.8720 -7.7574 -7.7574 -7.7008 -7.7008 -7.6780 -7.6780 -7.5251 -7.5251 -7.4978 -7.4978 -7.4652 -7.4652 3.4037 3.4037 3.9196 3.9196 4.1355 4.1355 4.2401 4.2401 4.2653 4.2653 4.3503 4.3503 4.4053 4.4053 4.4335 4.4335 4.5395 4.5395 4.6035 4.6035 4.8278 4.8278 4.9239 4.9239 5.1148 5.1148 5.2184 5.2184 5.5309 5.5309 6.0309 6.0309 6.0974 6.0974 6.2032 6.2032 6.2723 6.2723 6.3092 6.3092 6.3551 6.3551 6.4428 6.4428 6.6957 6.6957 6.8454 6.8454 7.1049 7.1049 7.2832 7.2832 7.4453 7.4453 7.5909 7.5909 7.6461 7.6461 7.7159 7.7159 7.8139 7.8139 7.8587 7.8587 8.3875 8.3875 8.4026 8.4026 11.4536 11.4536 11.6270 11.6270 11.8517 11.8517 11.9934 11.9934 12.2592 12.2592 12.3356 12.3356 12.5515 12.5515 12.5885 12.5885 12.8113 12.8113 12.8441 12.8441 12.8654 12.8654 12.9068 12.9068 14.0429 14.0429 14.0826 14.0826 14.5784 14.5784 14.5827 14.5827 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0009 0.0009 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 = 0.2000 0.3464-0.0000 ( 5636 PWs) bands (ev): -53.3414 -53.3414 -53.3159 -53.3159 -53.3091 -53.3091 -53.3091 -53.3091 -27.8176 -27.8176 -27.7698 -27.7698 -27.7558 -27.7558 -27.6779 -27.6779 -27.0402 -27.0402 -27.0045 -27.0045 -26.9438 -26.9438 -26.9137 -26.9137 -26.8613 -26.8613 -26.8326 -26.8326 -26.8132 -26.8132 -26.7967 -26.7967 -8.5762 -8.5762 -7.8052 -7.8052 -7.7440 -7.7440 -7.7204 -7.7204 -7.7007 -7.7007 -7.5177 -7.5177 -7.4698 -7.4698 -7.4387 -7.4387 3.2785 3.2785 3.9708 3.9708 4.1133 4.1133 4.2315 4.2315 4.2569 4.2569 4.3239 4.3239 4.4046 4.4046 4.4365 4.4365 4.5290 4.5290 4.6802 4.6802 4.8196 4.8196 4.8260 4.8260 4.9419 4.9419 5.1943 5.1943 5.3721 5.3721 6.0822 6.0822 6.1908 6.1908 6.2162 6.2162 6.2399 6.2399 6.3880 6.3880 6.4006 6.4006 6.4105 6.4105 6.5340 6.5340 7.0814 7.0814 7.1852 7.1852 7.4344 7.4344 7.4952 7.4952 7.5407 7.5407 7.6329 7.6329 7.7636 7.7636 7.8568 7.8568 7.9363 7.9363 8.3496 8.3496 8.6521 8.6521 11.4257 11.4257 11.4586 11.4586 11.6763 11.6763 12.0909 12.0909 12.1795 12.1795 12.2448 12.2448 12.5088 12.5088 12.7389 12.7389 12.8304 12.8304 12.8390 12.8390 12.8570 12.8570 12.8996 12.8996 14.3374 14.3374 14.4186 14.4186 14.6096 14.6096 14.6648 14.6648 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9954 0.9954 0.2427 0.2427 0.0026 0.0026 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 = 0.2000 0.3464-0.7348 ( 5646 PWs) bands (ev): -53.3336 -53.3336 -53.3238 -53.3238 -53.3091 -53.3091 -53.3091 -53.3091 -27.7979 -27.7979 -27.7745 -27.7745 -27.7336 -27.7336 -27.7018 -27.7018 -27.0382 -27.0382 -26.9822 -26.9822 -26.9522 -26.9522 -26.8946 -26.8946 -26.8812 -26.8812 -26.8423 -26.8423 -26.8297 -26.8297 -26.8022 -26.8022 -8.2806 -8.2806 -7.9867 -7.9867 -7.7969 -7.7969 -7.7834 -7.7834 -7.6310 -7.6310 -7.5385 -7.5385 -7.5164 -7.5164 -7.4799 -7.4799 3.6329 3.6329 3.8471 3.8471 4.1258 4.1258 4.1968 4.1968 4.3227 4.3227 4.4004 4.4004 4.4555 4.4555 4.5619 4.5619 4.5963 4.5963 4.6786 4.6786 4.7835 4.7835 4.8693 4.8693 5.1689 5.1689 5.2435 5.2435 5.8222 5.8222 5.8577 5.8577 6.1103 6.1103 6.1694 6.1694 6.2099 6.2099 6.4106 6.4106 6.4461 6.4461 6.5306 6.5306 6.6199 6.6199 6.7353 6.7353 7.0129 7.0129 7.0388 7.0388 7.3575 7.3575 7.4025 7.4025 7.6861 7.6861 7.7232 7.7232 7.7561 7.7561 7.8553 7.8553 7.9937 7.9937 8.1903 8.1903 11.7157 11.7157 11.8732 11.8732 11.9626 11.9626 12.1615 12.1615 12.1812 12.1812 12.4065 12.4065 12.4412 12.4412 12.5732 12.5732 12.8175 12.8175 12.8313 12.8313 12.8784 12.8784 12.8996 12.8996 13.8292 13.8292 13.8803 13.8803 14.3778 14.3778 14.3831 14.3831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5462 0.5462 0.2204 0.2204 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 = 0.2000-0.5774 0.0816 ( 5623 PWs) bands (ev): -53.3362 -53.3362 -53.3211 -53.3211 -53.3091 -53.3091 -53.3091 -53.3091 -27.8050 -27.8050 -27.7704 -27.7704 -27.7410 -27.7410 -27.6945 -27.6945 -27.0421 -27.0421 -26.9730 -26.9730 -26.9627 -26.9627 -26.8956 -26.8956 -26.8798 -26.8798 -26.8425 -26.8425 -26.8238 -26.8238 -26.7990 -26.7990 -8.3434 -8.3434 -7.9968 -7.9968 -7.7786 -7.7786 -7.7439 -7.7439 -7.6661 -7.6661 -7.5096 -7.5096 -7.5047 -7.5047 -7.4609 -7.4609 3.5736 3.5736 3.8645 3.8645 4.1248 4.1248 4.2193 4.2193 4.2866 4.2866 4.3807 4.3807 4.4307 4.4307 4.4647 4.4647 4.5591 4.5591 4.7633 4.7633 4.8345 4.8345 4.8995 4.8995 5.2436 5.2436 5.2749 5.2749 5.7955 5.7955 5.9131 5.9131 5.9438 5.9438 6.1267 6.1267 6.2122 6.2122 6.3287 6.3287 6.4261 6.4261 6.4842 6.4842 6.5199 6.5199 6.7575 6.7575 6.7984 6.7984 6.9652 6.9652 7.3327 7.3327 7.5948 7.5948 7.6274 7.6274 7.8494 7.8494 7.8955 7.8955 8.0721 8.0721 8.1194 8.1194 8.3780 8.3780 11.6499 11.6499 11.7576 11.7576 12.0102 12.0102 12.0829 12.0829 12.2223 12.2223 12.2870 12.2870 12.4302 12.4302 12.5456 12.5456 12.7273 12.7273 12.8521 12.8521 12.8867 12.8867 12.9018 12.9018 14.1117 14.1117 14.2444 14.2444 14.4984 14.4984 14.5324 14.5324 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.0136 0.0136 0.0001 0.0001 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 = 0.2000-0.5774 0.5715 ( 5646 PWs) bands (ev): -53.3336 -53.3336 -53.3238 -53.3238 -53.3091 -53.3091 -53.3091 -53.3091 -27.7979 -27.7979 -27.7745 -27.7745 -27.7336 -27.7336 -27.7018 -27.7018 -27.0382 -27.0382 -26.9822 -26.9822 -26.9522 -26.9522 -26.8946 -26.8946 -26.8812 -26.8812 -26.8423 -26.8423 -26.8297 -26.8297 -26.8022 -26.8022 -8.2806 -8.2806 -7.9867 -7.9867 -7.7969 -7.7969 -7.7834 -7.7834 -7.6310 -7.6310 -7.5385 -7.5385 -7.5164 -7.5164 -7.4799 -7.4799 3.6329 3.6329 3.8471 3.8471 4.1258 4.1258 4.1968 4.1968 4.3227 4.3227 4.4003 4.4003 4.4555 4.4555 4.5619 4.5619 4.5963 4.5963 4.6786 4.6786 4.7835 4.7835 4.8693 4.8693 5.1689 5.1689 5.2435 5.2435 5.8222 5.8222 5.8577 5.8577 6.1103 6.1103 6.1694 6.1694 6.2099 6.2099 6.4106 6.4106 6.4461 6.4461 6.5306 6.5306 6.6199 6.6199 6.7353 6.7353 7.0129 7.0129 7.0388 7.0388 7.3575 7.3575 7.4025 7.4025 7.6861 7.6861 7.7232 7.7232 7.7561 7.7561 7.8553 7.8553 7.9937 7.9937 8.1903 8.1903 11.7157 11.7157 11.8732 11.8732 11.9626 11.9626 12.1615 12.1615 12.1812 12.1812 12.4065 12.4065 12.4412 12.4412 12.5732 12.5732 12.8175 12.8175 12.8312 12.8312 12.8784 12.8784 12.8996 12.8996 13.8292 13.8292 13.8803 13.8803 14.3778 14.3778 14.3831 14.3831 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5462 0.5462 0.2204 0.2204 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 = 0.2000-0.5774-0.4082 ( 5644 PWs) bands (ev): -53.3305 -53.3305 -53.3268 -53.3268 -53.3091 -53.3091 -53.3091 -53.3091 -27.7927 -27.7927 -27.7781 -27.7781 -27.7244 -27.7244 -27.7106 -27.7106 -27.0341 -27.0341 -26.9906 -26.9906 -26.9417 -26.9417 -26.8958 -26.8958 -26.8805 -26.8805 -26.8534 -26.8534 -26.8246 -26.8246 -26.8042 -26.8042 -8.1764 -8.1764 -8.1036 -8.1036 -7.8019 -7.8019 -7.7087 -7.7087 -7.6336 -7.6336 -7.5457 -7.5457 -7.5351 -7.5351 -7.5140 -7.5140 3.7157 3.7157 3.8042 3.8042 4.1485 4.1485 4.1809 4.1809 4.3013 4.3013 4.3663 4.3663 4.4652 4.4652 4.5413 4.5413 4.6514 4.6514 4.6966 4.6966 4.7475 4.7475 4.8079 4.8079 5.1944 5.1944 5.3236 5.3236 5.8162 5.8162 5.9798 5.9798 6.0269 6.0269 6.1388 6.1388 6.4043 6.4043 6.4246 6.4246 6.5892 6.5892 6.5999 6.5999 6.6231 6.6231 6.7422 6.7422 6.8619 6.8619 7.0733 7.0733 7.1322 7.1322 7.2857 7.2857 7.5655 7.5655 7.7210 7.7210 7.7673 7.7673 7.8736 7.8736 8.0631 8.0631 8.0770 8.0770 11.6805 11.6805 11.7639 11.7639 12.1275 12.1275 12.2070 12.2070 12.2815 12.2815 12.4553 12.4553 12.4770 12.4770 12.4927 12.4927 12.8305 12.8305 12.8441 12.8441 12.8739 12.8739 12.8880 12.8880 13.6358 13.6358 13.6663 13.6663 14.2853 14.2853 14.3105 14.3105 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 1.0000 1.0000 1.0000 1.0000 0.9358 0.9358 0.0407 0.0407 0.0002 0.0002 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 12.1640 ev ! total energy = -1138.90862585 Ry Harris-Foulkes estimate = -1138.90862585 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -443.01169173 Ry hartree contribution = 308.33779852 Ry xc contribution = -235.58602876 Ry ewald contribution = -768.64784869 Ry smearing contrib. (-TS) = -0.00085520 Ry convergence has been achieved in 18 iterations Writing output data file V2ZnO4.save init_run : 3.95s CPU 4.20s WALL ( 1 calls) electrons : 215.45s CPU 222.10s WALL ( 1 calls) Called by init_run: wfcinit : 3.28s CPU 3.35s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 183.44s CPU 185.08s WALL ( 18 calls) sum_band : 27.64s CPU 30.01s WALL ( 18 calls) v_of_rho : 0.36s CPU 0.37s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.34s CPU 0.34s WALL ( 19 calls) newd : 3.74s CPU 6.46s WALL ( 19 calls) mix_rho : 0.20s CPU 0.20s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.28s CPU 0.29s WALL ( 703 calls) cegterg : 179.11s CPU 180.63s WALL ( 342 calls) Called by sum_band: sum_band:bec : 3.15s CPU 3.14s WALL ( 342 calls) addusdens : 2.94s CPU 5.10s WALL ( 18 calls) Called by *egterg: h_psi : 94.85s CPU 95.66s WALL ( 1529 calls) s_psi : 10.88s CPU 10.85s WALL ( 1529 calls) g_psi : 0.15s CPU 0.16s WALL ( 1168 calls) cdiaghg : 57.64s CPU 58.31s WALL ( 1510 calls) cegterg:over : 6.66s CPU 6.73s WALL ( 1168 calls) cegterg:upda : 5.16s CPU 5.14s WALL ( 1168 calls) cegterg:last : 2.01s CPU 1.99s WALL ( 342 calls) cdiaghg:chol : 3.64s CPU 3.78s WALL ( 1510 calls) cdiaghg:inve : 2.96s CPU 2.86s WALL ( 1510 calls) cdiaghg:para : 4.92s CPU 5.20s WALL ( 3020 calls) Called by h_psi: h_psi:vloc : 75.96s CPU 76.85s WALL ( 1529 calls) h_psi:vnl : 18.62s CPU 18.54s WALL ( 1529 calls) add_vuspsi : 10.11s CPU 9.99s WALL ( 1529 calls) General routines calbec : 11.79s CPU 11.83s WALL ( 1871 calls) fft : 0.71s CPU 0.75s WALL ( 573 calls) ffts : 0.05s CPU 0.05s WALL ( 148 calls) fftw : 79.99s CPU 80.91s WALL ( 627876 calls) interpolate : 0.23s CPU 0.24s WALL ( 148 calls) Parallel routines fft_scatter : 25.34s CPU 25.89s WALL ( 628597 calls) PWSCF : 3m44.22s CPU 3m56.88s WALL This run was terminated on: 21: 2:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=