Program PWSCF v.5.4.0 starts on 22Mar2017 at 3: 6:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 41 41 11 3099 3099 435 Max 42 42 12 3108 3108 444 Sum 3001 3001 817 223419 223419 31595 bravais-lattice index = 14 lattice parameter (alat) = 10.2763 a.u. unit-cell volume = 1583.0733 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 120 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)= 10.276330 celldm(2)= 1.000000 celldm(3)= 1.684443 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 1.684443 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.593668 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 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. # 4 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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 Cr 14.00 51.99610 Cr( 1.00) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found ( 3 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 3) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8422214 ) isym = 5 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8422214 ) isym = 6 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.8422214 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 0.00 0.00 0.00 0.00 0.00 0.00 G_5 0.00 0.00 0.00 0.00 1.00 -1.00 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 -6 -5 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 5 -4 6 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 17 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1978894), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.1978894), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.1978894), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.1978894), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.1978894), wk = 0.0555556 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.1978894), wk = 0.1111111 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.1978894), wk = 0.0185185 k( 15) = ( -0.1666667 -0.2886751 0.1978894), wk = 0.0555556 k( 16) = ( -0.1666667 -0.4811252 0.1978894), wk = 0.1111111 k( 17) = ( -0.3333333 -0.5773503 0.1978894), wk = 0.0185185 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0555556 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1111111 k( 13) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0185185 k( 15) = ( -0.1666667 -0.1666667 0.3333333), wk = 0.0555556 k( 16) = ( -0.1666667 -0.3333333 0.3333333), wk = 0.1111111 k( 17) = ( -0.3333333 -0.3333333 0.3333333), wk = 0.0185185 Dense grid: 223419 G-vectors FFT dimensions: ( 72, 72, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.44 Mb ( 784, 120) NL pseudopotentials 1.65 Mb ( 392, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3101) G-vector shells 0.01 Mb ( 1513) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.74 Mb ( 784, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.01 Mb ( 276, 2, 120) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 99.94224, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 10.6 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 28.8 secs total energy = -737.90796016 Ry Harris-Foulkes estimate = -753.46602812 Ry estimated scf accuracy < 18.51937862 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 60.0 secs total energy = -739.45092304 Ry Harris-Foulkes estimate = -787.47404731 Ry estimated scf accuracy < 159.08233034 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 86.5 secs total energy = -749.66523847 Ry Harris-Foulkes estimate = -750.71069461 Ry estimated scf accuracy < 3.56152776 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.1 total cpu time spent up to now is 100.0 secs total energy = -749.73506767 Ry Harris-Foulkes estimate = -750.22172402 Ry estimated scf accuracy < 5.55132174 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.56E-03, avg # of iterations = 1.0 total cpu time spent up to now is 114.4 secs total energy = -749.95017114 Ry Harris-Foulkes estimate = -750.03295146 Ry estimated scf accuracy < 0.35833428 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 5.1 total cpu time spent up to now is 137.9 secs total energy = -750.15862327 Ry Harris-Foulkes estimate = -750.17672274 Ry estimated scf accuracy < 1.92794263 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 150.6 secs total energy = -749.97146933 Ry Harris-Foulkes estimate = -750.16324051 Ry estimated scf accuracy < 1.97669887 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 1.6 total cpu time spent up to now is 164.1 secs total energy = -750.10743001 Ry Harris-Foulkes estimate = -750.13487678 Ry estimated scf accuracy < 0.56638098 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-04, avg # of iterations = 1.0 total cpu time spent up to now is 177.6 secs total energy = -750.10252331 Ry Harris-Foulkes estimate = -750.11442000 Ry estimated scf accuracy < 0.18467881 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 1.0 total cpu time spent up to now is 190.8 secs total energy = -750.09931860 Ry Harris-Foulkes estimate = -750.10696410 Ry estimated scf accuracy < 0.03884859 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 1.8 total cpu time spent up to now is 205.4 secs total energy = -750.10136334 Ry Harris-Foulkes estimate = -750.10631077 Ry estimated scf accuracy < 0.07071553 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-05, avg # of iterations = 1.0 total cpu time spent up to now is 219.3 secs total energy = -750.10377035 Ry Harris-Foulkes estimate = -750.10510750 Ry estimated scf accuracy < 0.00981777 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-06, avg # of iterations = 1.7 total cpu time spent up to now is 233.7 secs total energy = -750.10350117 Ry Harris-Foulkes estimate = -750.10404155 Ry estimated scf accuracy < 0.00339829 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.40E-06, avg # of iterations = 3.6 total cpu time spent up to now is 252.1 secs total energy = -750.10395039 Ry Harris-Foulkes estimate = -750.10407440 Ry estimated scf accuracy < 0.00045915 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 3.6 total cpu time spent up to now is 267.6 secs total energy = -750.10401370 Ry Harris-Foulkes estimate = -750.10405258 Ry estimated scf accuracy < 0.00108167 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-07, avg # of iterations = 1.0 total cpu time spent up to now is 280.4 secs total energy = -750.10400923 Ry Harris-Foulkes estimate = -750.10402605 Ry estimated scf accuracy < 0.00043588 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-07, avg # of iterations = 1.1 total cpu time spent up to now is 293.7 secs total energy = -750.10400673 Ry Harris-Foulkes estimate = -750.10402171 Ry estimated scf accuracy < 0.00012025 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 3.3 total cpu time spent up to now is 310.0 secs total energy = -750.10401750 Ry Harris-Foulkes estimate = -750.10402274 Ry estimated scf accuracy < 0.00004239 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-08, avg # of iterations = 3.2 total cpu time spent up to now is 326.9 secs total energy = -750.10402360 Ry Harris-Foulkes estimate = -750.10402410 Ry estimated scf accuracy < 0.00000310 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 4.1 total cpu time spent up to now is 344.6 secs total energy = -750.10402386 Ry Harris-Foulkes estimate = -750.10402442 Ry estimated scf accuracy < 0.00000162 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.0 total cpu time spent up to now is 362.0 secs total energy = -750.10402397 Ry Harris-Foulkes estimate = -750.10402404 Ry estimated scf accuracy < 0.00000030 Ry iteration # 22 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-10, avg # of iterations = 4.0 total cpu time spent up to now is 379.7 secs total energy = -750.10402403 Ry Harris-Foulkes estimate = -750.10402404 Ry estimated scf accuracy < 0.00000003 Ry iteration # 23 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-11, avg # of iterations = 3.2 total cpu time spent up to now is 397.2 secs total energy = -750.10402404 Ry Harris-Foulkes estimate = -750.10402405 Ry estimated scf accuracy < 0.00000002 Ry iteration # 24 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-11, avg # of iterations = 3.9 total cpu time spent up to now is 416.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 27895 PWs) bands (ev): -68.7817 -68.7817 -68.7816 -68.7816 -40.9478 -40.9478 -40.9477 -40.9477 -40.7724 -40.7724 -40.7724 -40.7724 -40.1033 -40.1033 -40.1032 -40.1032 -39.7325 -39.7325 -39.7323 -39.7323 -21.5633 -21.5633 -21.5546 -21.5546 -14.4391 -14.4391 -14.4386 -14.4386 -13.9585 -13.9585 -13.9510 -13.9510 -13.9375 -13.9375 -13.9303 -13.9303 -11.0128 -11.0128 -10.9607 -10.9607 -6.3044 -6.3044 -6.2846 -6.2846 -5.4587 -5.4587 -5.4381 -5.4381 -5.4243 -5.4243 -5.4221 -5.4221 -1.3264 -1.3264 -1.3189 -1.3189 -1.2982 -1.2982 -1.2929 -1.2929 -0.9433 -0.9433 -0.8581 -0.8581 -0.8507 -0.8507 -0.8396 -0.8396 -0.7679 -0.7679 -0.7572 -0.7572 -0.0593 -0.0593 0.2823 0.2823 0.7262 0.7262 0.7443 0.7443 0.8175 0.8175 0.8337 0.8337 1.2717 1.2717 1.4050 1.4050 3.1416 3.1416 3.4282 3.4282 3.4524 3.4524 3.6104 3.6104 3.6380 3.6380 3.8716 3.8716 3.9624 3.9624 4.1820 4.1820 4.8738 4.8738 4.8893 4.8893 5.0656 5.0656 5.0806 5.0806 6.6968 6.6968 6.8893 6.8893 6.9048 6.9048 6.9743 6.9750 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 0.9964 0.9964 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1979 ( 28010 PWs) bands (ev): -68.7818 -68.7818 -68.7817 -68.7817 -40.9479 -40.9479 -40.9478 -40.9478 -40.7724 -40.7724 -40.7724 -40.7724 -40.1033 -40.1033 -40.1033 -40.1033 -39.7325 -39.7325 -39.7325 -39.7325 -21.5611 -21.5611 -21.5568 -21.5568 -14.4389 -14.4389 -14.4387 -14.4387 -13.9567 -13.9567 -13.9529 -13.9529 -13.9357 -13.9357 -13.9321 -13.9321 -10.9999 -10.9999 -10.9739 -10.9739 -6.2993 -6.2993 -6.2894 -6.2894 -5.4495 -5.4495 -5.4346 -5.4345 -5.4312 -5.4312 -5.4277 -5.4277 -1.3199 -1.3196 -1.3128 -1.3128 -1.3058 -1.3055 -1.2998 -1.2998 -0.9198 -0.9198 -0.8710 -0.8710 -0.8323 -0.8323 -0.8287 -0.8277 -0.7902 -0.7902 -0.7819 -0.7809 0.0136 0.0136 0.1823 0.1823 0.7487 0.7487 0.7658 0.7674 0.7945 0.7945 0.8105 0.8122 1.3176 1.3176 1.3864 1.3864 3.2943 3.2943 3.4757 3.4757 3.5003 3.5009 3.5655 3.5655 3.5929 3.5936 3.6447 3.6447 4.0206 4.0206 4.1414 4.1414 4.9200 4.9200 4.9351 4.9352 5.0158 5.0158 5.0306 5.0308 6.9093 6.9109 6.9250 6.9250 6.9509 6.9556 7.0636 7.0639 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 0.7926 0.7926 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 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 0.1925-0.0000 ( 28009 PWs) bands (ev): -68.7818 -68.7818 -68.7817 -68.7817 -40.9480 -40.9479 -40.9479 -40.9478 -40.7725 -40.7724 -40.7723 -40.7723 -40.1033 -40.1033 -40.1032 -40.1032 -39.7326 -39.7326 -39.7324 -39.7324 -21.5627 -21.5627 -21.5542 -21.5542 -14.4236 -14.4224 -14.4206 -14.4192 -13.9683 -13.9668 -13.9616 -13.9599 -13.9447 -13.9442 -13.9400 -13.9383 -11.0145 -11.0143 -10.9675 -10.9673 -6.3107 -6.3057 -6.2838 -6.2807 -5.4715 -5.4654 -5.4392 -5.4384 -5.4272 -5.4254 -5.4197 -5.4147 -1.4263 -1.4250 -1.4219 -1.4212 -1.3736 -1.3703 -1.3525 -1.3523 -0.9351 -0.9335 -0.8835 -0.8783 -0.8055 -0.8023 -0.7502 -0.7468 -0.7425 -0.7341 -0.6852 -0.6759 -0.0338 -0.0330 0.2701 0.2705 0.7470 0.7574 0.7758 0.7881 0.8109 0.8232 0.8502 0.8597 1.3507 1.3518 1.4337 1.4340 3.0327 3.0499 3.3936 3.4049 3.4703 3.4742 3.5454 3.5600 3.6503 3.6530 4.0245 4.0271 4.0545 4.0560 4.1698 4.1816 4.8977 4.9040 4.9160 4.9179 5.0661 5.0684 5.0810 5.0822 6.7745 6.7779 6.8526 6.8587 6.9025 6.9088 6.9330 6.9371 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 0.7415 0.7031 0.2406 0.2206 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 k = 0.0000 0.1925 0.1979 ( 27957 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9479 -40.9479 -40.9478 -40.9478 -40.7725 -40.7724 -40.7723 -40.7723 -40.1033 -40.1033 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7324 -21.5606 -21.5606 -21.5563 -21.5563 -14.4228 -14.4216 -14.4213 -14.4200 -13.9666 -13.9651 -13.9632 -13.9615 -13.9433 -13.9431 -13.9411 -13.9400 -11.0029 -11.0027 -10.9794 -10.9792 -6.3041 -6.2996 -6.2902 -6.2866 -5.4604 -5.4555 -5.4385 -5.4376 -5.4323 -5.4310 -5.4247 -5.4215 -1.4285 -1.4261 -1.4247 -1.4228 -1.3665 -1.3639 -1.3560 -1.3542 -0.9279 -0.9266 -0.9022 -0.8992 -0.7868 -0.7831 -0.7566 -0.7527 -0.7309 -0.7216 -0.7002 -0.6911 0.0336 0.0340 0.1834 0.1839 0.7510 0.7555 0.7801 0.7815 0.8224 0.8245 0.8497 0.8546 1.3779 1.3790 1.4205 1.4211 3.1308 3.1423 3.3154 3.3182 3.5155 3.5182 3.6003 3.6037 3.6363 3.6454 3.8522 3.8542 4.0961 4.0977 4.1697 4.1770 4.9391 4.9440 4.9580 4.9601 5.0258 5.0295 5.0429 5.0440 6.8151 6.8175 6.8607 6.8630 6.8935 6.8963 6.9222 6.9244 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 0.0146 0.0130 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 k = 0.0000 0.3849-0.0000 ( 27937 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9480 -40.9479 -40.9479 -40.7724 -40.7723 -40.7722 -40.7722 -40.1032 -40.1032 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7324 -21.5615 -21.5615 -21.5534 -21.5534 -14.3892 -14.3878 -14.3779 -14.3763 -13.9954 -13.9932 -13.9874 -13.9828 -13.9574 -13.9562 -13.9538 -13.9518 -11.0160 -11.0158 -10.9829 -10.9827 -6.3192 -6.3137 -6.2786 -6.2754 -5.4910 -5.4847 -5.4462 -5.4441 -5.4282 -5.4262 -5.4076 -5.4025 -1.6286 -1.6255 -1.5752 -1.5729 -1.4520 -1.4465 -1.4380 -1.4352 -0.9143 -0.9132 -0.9044 -0.9031 -0.7558 -0.7532 -0.7169 -0.7157 -0.6087 -0.5993 -0.5868 -0.5814 0.0527 0.0539 0.2745 0.2756 0.7569 0.7679 0.7938 0.7974 0.8148 0.8261 0.9223 0.9269 1.4752 1.4766 1.5022 1.5033 2.9913 3.0058 3.2186 3.2243 3.5293 3.5320 3.6567 3.6704 3.7060 3.7120 4.0084 4.0113 4.1921 4.1949 4.2294 4.2357 4.9503 4.9568 4.9660 4.9742 5.0616 5.0679 5.0936 5.0957 6.7503 6.7527 6.7573 6.7659 6.8237 6.8261 6.8466 6.8538 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 0.9032 0.8833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849 0.1979 ( 27957 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9480 -40.9479 -40.9479 -40.7724 -40.7724 -40.7722 -40.7722 -40.1032 -40.1032 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7325 -21.5595 -21.5595 -21.5554 -21.5554 -14.3863 -14.3848 -14.3807 -14.3791 -13.9929 -13.9909 -13.9890 -13.9856 -13.9566 -13.9554 -13.9548 -13.9532 -11.0077 -11.0075 -10.9912 -10.9910 -6.3093 -6.3041 -6.2888 -6.2846 -5.4740 -5.4685 -5.4413 -5.4397 -5.4365 -5.4357 -5.4210 -5.4162 -1.6128 -1.6097 -1.5856 -1.5825 -1.4504 -1.4473 -1.4407 -1.4400 -0.9195 -0.9185 -0.9092 -0.9082 -0.7412 -0.7384 -0.7232 -0.7210 -0.6047 -0.5965 -0.5935 -0.5874 0.1065 0.1075 0.2164 0.2180 0.7683 0.7750 0.7853 0.7895 0.8449 0.8522 0.8976 0.9025 1.4816 1.4835 1.4958 1.4978 3.0439 3.0533 3.1603 3.1612 3.5740 3.5769 3.6542 3.6580 3.7398 3.7479 3.9013 3.9023 4.2115 4.2156 4.2325 4.2389 4.9748 4.9800 4.9898 4.9969 5.0583 5.0665 5.0723 5.0756 6.7408 6.7430 6.7497 6.7541 6.8279 6.8297 6.8432 6.8473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 ( 27908 PWs) bands (ev): -68.7817 -68.7817 -68.7816 -68.7816 -40.9480 -40.9480 -40.9479 -40.9479 -40.7723 -40.7723 -40.7722 -40.7722 -40.1032 -40.1032 -40.1031 -40.1031 -39.7325 -39.7325 -39.7324 -39.7324 -21.5609 -21.5609 -21.5530 -21.5530 -14.3689 -14.3689 -14.3524 -14.3524 -14.0119 -14.0119 -14.0012 -14.0012 -13.9622 -13.9622 -13.9579 -13.9579 -11.0146 -11.0146 -10.9925 -10.9925 -6.3208 -6.3208 -6.2743 -6.2743 -5.4975 -5.4975 -5.4495 -5.4495 -5.4267 -5.4267 -5.3985 -5.3985 -1.7154 -1.7154 -1.6360 -1.6360 -1.4808 -1.4808 -1.4699 -1.4699 -0.9128 -0.9128 -0.9026 -0.9026 -0.7387 -0.7387 -0.7044 -0.7044 -0.5903 -0.5903 -0.5199 -0.5199 0.1489 0.1489 0.2602 0.2602 0.7486 0.7486 0.7972 0.7972 0.8287 0.8287 0.9392 0.9392 1.5182 1.5182 1.5519 1.5519 3.0054 3.0054 3.1815 3.1815 3.5581 3.5581 3.7151 3.7151 3.7717 3.7717 3.9378 3.9378 4.2205 4.2205 4.2608 4.2608 4.9726 4.9726 4.9964 4.9964 5.0666 5.0666 5.1080 5.1080 6.7126 6.7126 6.7547 6.7547 6.7971 6.7971 6.8110 6.8110 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 0.9994 0.9994 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1979 ( 27966 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9481 -40.9480 -40.9480 -40.7723 -40.7723 -40.7722 -40.7722 -40.1032 -40.1032 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7325 -21.5589 -21.5589 -21.5549 -21.5549 -14.3648 -14.3647 -14.3565 -14.3565 -14.0090 -14.0089 -14.0037 -14.0035 -13.9616 -13.9614 -13.9594 -13.9592 -11.0090 -11.0090 -10.9980 -10.9980 -6.3104 -6.3079 -6.2870 -6.2846 -5.4788 -5.4748 -5.4444 -5.4423 -5.4375 -5.4362 -5.4181 -5.4169 -1.6911 -1.6891 -1.6509 -1.6480 -1.4842 -1.4803 -1.4776 -1.4744 -0.9139 -0.9103 -0.9080 -0.9041 -0.7325 -0.7310 -0.7165 -0.7147 -0.5729 -0.5725 -0.5376 -0.5375 0.1808 0.1818 0.2370 0.2381 0.7741 0.7766 0.7918 0.7923 0.8366 0.8422 0.9000 0.9049 1.5258 1.5259 1.5424 1.5428 3.0387 3.0401 3.1287 3.1294 3.6019 3.6063 3.6802 3.6851 3.8075 3.8095 3.8876 3.8898 4.2258 4.2303 4.2457 4.2504 4.9851 4.9923 5.0014 5.0095 5.0810 5.0829 5.0988 5.1007 6.7133 6.7143 6.7343 6.7353 6.8001 6.8012 6.8074 6.8077 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887-0.0000 ( 27955 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9480 -40.9478 -40.9478 -40.7725 -40.7725 -40.7722 -40.7721 -40.1033 -40.1033 -40.1032 -40.1032 -39.7325 -39.7325 -39.7324 -39.7324 -21.5618 -21.5618 -21.5536 -21.5536 -14.3978 -14.3961 -14.3902 -14.3885 -13.9864 -13.9844 -13.9767 -13.9747 -13.9558 -13.9558 -13.9515 -13.9515 -11.0159 -11.0156 -10.9788 -10.9786 -6.3191 -6.3121 -6.2793 -6.2748 -5.4871 -5.4793 -5.4494 -5.4490 -5.4216 -5.4188 -5.4126 -5.4056 -1.5668 -1.5653 -1.5243 -1.5232 -1.4618 -1.4587 -1.4358 -1.4345 -0.9125 -0.9120 -0.8994 -0.8979 -0.7273 -0.7236 -0.7106 -0.7078 -0.6595 -0.6533 -0.6222 -0.6144 0.0212 0.0223 0.2681 0.2686 0.7707 0.7754 0.7860 0.7884 0.8316 0.8334 0.8903 0.8911 1.4521 1.4529 1.4818 1.4823 3.0099 3.0289 3.2481 3.2572 3.5028 3.5053 3.6232 3.6362 3.6920 3.6940 4.0264 4.0284 4.1738 4.1767 4.2059 4.2189 4.9354 4.9414 4.9618 4.9633 5.0647 5.0661 5.0846 5.0861 6.7570 6.7587 6.7755 6.7756 6.8433 6.8444 6.8818 6.8833 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 0.7129 0.6828 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.2887 0.1979 ( 27962 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9480 -40.9478 -40.9478 -40.7725 -40.7725 -40.7722 -40.7721 -40.1032 -40.1032 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7325 -21.5597 -21.5597 -21.5556 -21.5556 -14.3958 -14.3942 -14.3921 -14.3903 -13.9842 -13.9825 -13.9783 -13.9765 -13.9559 -13.9558 -13.9520 -13.9519 -11.0066 -11.0064 -10.9881 -10.9879 -6.3097 -6.3074 -6.2857 -6.2823 -5.4712 -5.4681 -5.4484 -5.4464 -5.4319 -5.4277 -5.4166 -5.4148 -1.5445 -1.5430 -1.5420 -1.5405 -1.4528 -1.4507 -1.4474 -1.4471 -0.9128 -0.9108 -0.9076 -0.9068 -0.7316 -0.7268 -0.6992 -0.6974 -0.6491 -0.6415 -0.6325 -0.6267 0.0859 0.0859 0.1895 0.1903 0.7624 0.7638 0.7902 0.7912 0.8540 0.8554 0.8855 0.8888 1.4578 1.4584 1.4756 1.4769 3.0709 3.0841 3.1997 3.2019 3.5511 3.5538 3.6170 3.6184 3.7225 3.7311 3.8897 3.8909 4.1886 4.1897 4.2293 4.2365 4.9695 4.9723 4.9914 4.9915 5.0497 5.0522 5.0588 5.0605 6.7426 6.7429 6.7826 6.7836 6.8366 6.8388 6.8811 6.8821 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811-0.0000 ( 27918 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9482 -40.9482 -40.9478 -40.9478 -40.7725 -40.7725 -40.7720 -40.7720 -40.1032 -40.1032 -40.1031 -40.1031 -39.7325 -39.7325 -39.7324 -39.7324 -21.5609 -21.5609 -21.5530 -21.5530 -14.3673 -14.3662 -14.3560 -14.3551 -14.0063 -14.0054 -13.9966 -13.9943 -13.9700 -13.9688 -13.9617 -13.9614 -11.0138 -11.0137 -10.9935 -10.9934 -6.3269 -6.3222 -6.2721 -6.2688 -5.5001 -5.4952 -5.4638 -5.4631 -5.4142 -5.4107 -5.4001 -5.3966 -1.6879 -1.6862 -1.6147 -1.6115 -1.5319 -1.5279 -1.5087 -1.5047 -0.9083 -0.9077 -0.8870 -0.8855 -0.6881 -0.6820 -0.6768 -0.6741 -0.5977 -0.5926 -0.5613 -0.5588 0.1232 0.1247 0.2651 0.2668 0.7507 0.7534 0.7949 0.7988 0.8236 0.8281 0.9133 0.9154 1.5294 1.5305 1.5462 1.5474 3.0644 3.0760 3.2012 3.2064 3.5001 3.5044 3.6754 3.6818 3.7667 3.7744 3.9401 3.9466 4.2307 4.2359 4.2539 4.2550 4.9729 4.9757 5.0070 5.0106 5.0564 5.0605 5.0923 5.0938 6.6961 6.6970 6.7576 6.7623 6.8119 6.8168 6.8306 6.8316 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 0.9993 0.9989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.4811 0.1979 ( 27931 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9482 -40.9482 -40.9478 -40.9478 -40.7725 -40.7725 -40.7720 -40.7720 -40.1032 -40.1032 -40.1031 -40.1031 -39.7325 -39.7325 -39.7325 -39.7325 -21.5589 -21.5589 -21.5550 -21.5550 -14.3643 -14.3634 -14.3588 -14.3578 -14.0043 -14.0036 -13.9973 -13.9959 -13.9697 -13.9689 -13.9629 -13.9625 -11.0086 -11.0085 -10.9985 -10.9984 -6.3173 -6.3165 -6.2797 -6.2766 -5.4817 -5.4803 -5.4622 -5.4609 -5.4277 -5.4232 -5.4064 -5.4054 -1.6734 -1.6722 -1.6212 -1.6154 -1.5364 -1.5354 -1.5124 -1.5049 -0.9052 -0.9040 -0.8911 -0.8892 -0.6913 -0.6855 -0.6710 -0.6683 -0.5820 -0.5776 -0.5754 -0.5728 0.1695 0.1700 0.2219 0.2228 0.7500 0.7505 0.7863 0.7921 0.8420 0.8457 0.8939 0.9003 1.5329 1.5339 1.5441 1.5449 3.0981 3.1064 3.1736 3.1748 3.5520 3.5558 3.6366 3.6425 3.7948 3.7997 3.8745 3.8773 4.2329 4.2354 4.2522 4.2560 4.9806 4.9835 5.0245 5.0309 5.0673 5.0703 5.0911 5.0945 6.6812 6.6818 6.7623 6.7675 6.8052 6.8120 6.8302 6.8321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774-0.0000 ( 27906 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9483 -40.9483 -40.9478 -40.9478 -40.7726 -40.7726 -40.7719 -40.7718 -40.1033 -40.1033 -40.1030 -40.1030 -39.7325 -39.7325 -39.7325 -39.7324 -21.5606 -21.5606 -21.5527 -21.5527 -14.3501 -14.3500 -14.3500 -14.3494 -14.0071 -14.0063 -13.9942 -13.9942 -13.9862 -13.9862 -13.9677 -13.9677 -11.0064 -11.0064 -11.0050 -11.0050 -6.3305 -6.3305 -6.2654 -6.2654 -5.5024 -5.5024 -5.4757 -5.4755 -5.4035 -5.4035 -5.3936 -5.3936 -1.6890 -1.6890 -1.6143 -1.6143 -1.6041 -1.6040 -1.5597 -1.5597 -0.8911 -0.8911 -0.8869 -0.8840 -0.6206 -0.6206 -0.6156 -0.6144 -0.6103 -0.6103 -0.5830 -0.5830 0.2066 0.2066 0.2080 0.2126 0.7354 0.7354 0.8167 0.8226 0.8233 0.8233 0.8761 0.8761 1.5628 1.5635 1.5661 1.5661 3.1968 3.1992 3.1992 3.2186 3.4239 3.4239 3.6597 3.6597 3.8436 3.8554 3.8554 3.8619 4.2463 4.2546 4.2587 4.2587 4.9852 4.9852 5.0455 5.0476 5.0544 5.0544 5.0673 5.0673 6.6685 6.6685 6.7674 6.7674 6.8205 6.8205 6.8365 6.8373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.5774 0.1979 ( 27975 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9484 -40.9483 -40.9478 -40.9478 -40.7726 -40.7726 -40.7719 -40.7719 -40.1033 -40.1033 -40.1031 -40.1031 -39.7325 -39.7325 -39.7325 -39.7325 -21.5586 -21.5586 -21.5547 -21.5547 -14.3498 -14.3498 -14.3497 -14.3495 -14.0070 -14.0067 -13.9920 -13.9920 -13.9864 -13.9864 -13.9700 -13.9700 -11.0063 -11.0063 -11.0049 -11.0049 -6.3238 -6.3238 -6.2721 -6.2721 -5.4863 -5.4863 -5.4741 -5.4740 -5.4214 -5.4214 -5.3954 -5.3954 -1.6857 -1.6857 -1.6150 -1.6150 -1.6048 -1.6046 -1.5623 -1.5623 -0.8909 -0.8909 -0.8848 -0.8837 -0.6194 -0.6194 -0.6162 -0.6159 -0.6012 -0.6012 -0.5812 -0.5812 0.2131 0.2131 0.2166 0.2174 0.7060 0.7060 0.8086 0.8142 0.8155 0.8155 0.8884 0.8884 1.5652 1.5676 1.5692 1.5692 3.2055 3.2055 3.2086 3.2208 3.4848 3.4848 3.6053 3.6053 3.8312 3.8369 3.8369 3.8375 4.2442 4.2449 4.2533 4.2533 4.9786 4.9786 5.0640 5.0702 5.0714 5.0714 5.0782 5.0782 6.6622 6.6622 6.7739 6.7739 6.8157 6.8157 6.8329 6.8337 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.1667-0.2887 0.1979 ( 27962 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9481 -40.9481 -40.9478 -40.9478 -40.7725 -40.7725 -40.7722 -40.7722 -40.1032 -40.1032 -40.1032 -40.1032 -39.7325 -39.7325 -39.7325 -39.7325 -21.5598 -21.5598 -21.5556 -21.5556 -14.3959 -14.3942 -14.3920 -14.3903 -13.9842 -13.9826 -13.9781 -13.9766 -13.9559 -13.9558 -13.9519 -13.9519 -11.0067 -11.0064 -10.9881 -10.9879 -6.3115 -6.3027 -6.2881 -6.2829 -5.4719 -5.4643 -5.4475 -5.4470 -5.4320 -5.4312 -5.4175 -5.4135 -1.5636 -1.5635 -1.5230 -1.5203 -1.4659 -1.4617 -1.4387 -1.4385 -0.9170 -0.9164 -0.9003 -0.9000 -0.7238 -0.7194 -0.7071 -0.7048 -0.6496 -0.6451 -0.6291 -0.6211 0.0730 0.0741 0.2129 0.2143 0.7605 0.7629 0.7964 0.7980 0.8148 0.8163 0.9025 0.9060 1.4631 1.4649 1.4754 1.4767 3.0719 3.0834 3.1892 3.1901 3.5362 3.5369 3.6350 3.6361 3.7194 3.7283 3.9075 3.9094 4.2004 4.2025 4.2124 4.2189 4.9666 4.9714 4.9903 4.9908 5.0477 5.0515 5.0597 5.0604 6.7277 6.7281 6.7944 6.7944 6.8560 6.8572 6.8656 6.8664 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 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 =-0.1667-0.4811 0.1979 ( 27931 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9482 -40.9482 -40.9478 -40.9478 -40.7725 -40.7725 -40.7720 -40.7720 -40.1032 -40.1032 -40.1031 -40.1031 -39.7325 -39.7325 -39.7325 -39.7325 -21.5589 -21.5589 -21.5549 -21.5549 -14.3644 -14.3634 -14.3587 -14.3578 -14.0044 -14.0038 -13.9971 -13.9959 -13.9697 -13.9690 -13.9627 -13.9623 -11.0087 -11.0086 -10.9985 -10.9984 -6.3176 -6.3116 -6.2816 -6.2790 -5.4786 -5.4721 -5.4605 -5.4590 -5.4335 -5.4315 -5.4075 -5.4059 -1.6564 -1.6524 -1.6317 -1.6297 -1.5338 -1.5308 -1.5218 -1.5166 -0.9132 -0.9113 -0.8818 -0.8787 -0.6900 -0.6873 -0.6777 -0.6730 -0.5961 -0.5920 -0.5592 -0.5568 0.1537 0.1553 0.2430 0.2451 0.7625 0.7646 0.8058 0.8079 0.8219 0.8256 0.8841 0.8879 1.5355 1.5358 1.5415 1.5426 3.0913 3.0981 3.1591 3.1595 3.5474 3.5483 3.6436 3.6446 3.8004 3.8066 3.8966 3.8991 4.2315 4.2392 4.2522 4.2539 4.9990 5.0041 5.0085 5.0110 5.0702 5.0726 5.0758 5.0794 6.7106 6.7111 6.7361 6.7389 6.8137 6.8162 6.8306 6.8309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.3333-0.5774 0.1979 ( 27975 PWs) bands (ev): -68.7817 -68.7817 -68.7817 -68.7817 -40.9484 -40.9483 -40.9478 -40.9478 -40.7726 -40.7726 -40.7719 -40.7719 -40.1033 -40.1033 -40.1031 -40.1031 -39.7325 -39.7325 -39.7325 -39.7325 -21.5587 -21.5587 -21.5547 -21.5547 -14.3499 -14.3498 -14.3498 -14.3494 -14.0071 -14.0066 -13.9923 -13.9923 -13.9864 -13.9864 -13.9696 -13.9696 -11.0063 -11.0063 -11.0050 -11.0049 -6.3210 -6.3210 -6.2747 -6.2747 -5.4764 -5.4764 -5.4727 -5.4725 -5.4322 -5.4322 -5.3967 -5.3967 -1.6292 -1.6292 -1.6199 -1.6199 -1.6124 -1.6124 -1.6064 -1.6063 -0.8892 -0.8892 -0.8833 -0.8815 -0.6224 -0.6224 -0.6184 -0.6175 -0.6175 -0.6174 -0.5713 -0.5713 0.2126 0.2126 0.2152 0.2191 0.7771 0.7771 0.8154 0.8154 0.8176 0.8180 0.8276 0.8276 1.5640 1.5657 1.5675 1.5675 3.1849 3.1849 3.1894 3.1989 3.4872 3.4872 3.6043 3.6043 3.8500 3.8586 3.8586 3.8614 4.2419 4.2515 4.2551 4.2551 5.0182 5.0182 5.0343 5.0343 5.0543 5.0627 5.0668 5.0668 6.7088 6.7088 6.7289 6.7289 6.8209 6.8209 6.8377 6.8378 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.0388 ev ! total energy = -750.10402404 Ry Harris-Foulkes estimate = -750.10402404 Ry estimated scf accuracy < 7.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -486.75234748 Ry hartree contribution = 274.60257526 Ry xc contribution = -144.12197518 Ry ewald contribution = -393.83200713 Ry smearing contrib. (-TS) = -0.00026951 Ry convergence has been achieved in 24 iterations Writing output data file RbLiCrO4.save init_run : 14.31s CPU 7.88s WALL ( 1 calls) electrons : 608.03s CPU 405.71s WALL ( 1 calls) Called by init_run: wfcinit : 12.69s CPU 6.91s WALL ( 1 calls) potinit : 0.33s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 480.41s CPU 339.22s WALL ( 24 calls) sum_band : 118.79s CPU 61.56s WALL ( 24 calls) v_of_rho : 0.61s CPU 0.31s WALL ( 25 calls) v_h : 0.03s CPU 0.03s WALL ( 25 calls) v_xc : 0.58s CPU 0.29s WALL ( 25 calls) newd : 7.62s CPU 4.29s WALL ( 25 calls) mix_rho : 0.63s CPU 0.33s WALL ( 24 calls) Called by c_bands: init_us_2 : 2.01s CPU 1.04s WALL ( 833 calls) cegterg : 460.84s CPU 329.01s WALL ( 408 calls) Called by sum_band: sum_band:bec : 5.06s CPU 2.58s WALL ( 408 calls) addusdens : 2.93s CPU 1.78s WALL ( 24 calls) Called by *egterg: h_psi : 346.11s CPU 225.52s WALL ( 1524 calls) s_psi : 14.18s CPU 10.50s WALL ( 1524 calls) g_psi : 0.46s CPU 0.34s WALL ( 1099 calls) cdiaghg : 58.57s CPU 55.60s WALL ( 1507 calls) cegterg:over : 13.31s CPU 13.29s WALL ( 1099 calls) cegterg:upda : 14.21s CPU 11.79s WALL ( 1099 calls) cegterg:last : 5.26s CPU 5.26s WALL ( 425 calls) cdiaghg:chol : 2.14s CPU 2.05s WALL ( 1507 calls) cdiaghg:inve : 1.50s CPU 1.47s WALL ( 1507 calls) cdiaghg:para : 3.83s CPU 3.67s WALL ( 3014 calls) Called by h_psi: h_psi:vloc : 307.01s CPU 197.30s WALL ( 1524 calls) h_psi:vnl : 37.66s CPU 27.28s WALL ( 1524 calls) add_vuspsi : 18.13s CPU 13.03s WALL ( 1524 calls) General routines calbec : 33.32s CPU 21.27s WALL ( 1932 calls) fft : 1.69s CPU 0.87s WALL ( 471 calls) fftw : 384.20s CPU 235.22s WALL ( 570724 calls) Parallel routines fft_scatter : 247.14s CPU 162.24s WALL ( 571195 calls) PWSCF : 10m36.10s CPU 7m10.04s WALL This run was terminated on: 3:13:27 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=