Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:40:34 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S 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 91 81 22 3505 2890 418 Max 92 82 23 3511 2905 421 Sum 3307 2917 805 126309 104315 15089 bravais-lattice index = 14 lattice parameter (alat) = 11.5090 a.u. unit-cell volume = 1077.9531 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 146.00 number of Kohn-Sham states= 176 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 364.0000 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)= 11.509018 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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. # 3 for Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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) Mn 15.00 54.93800 Mn( 1.00) Rh 17.00 102.90550 Rh( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.2886751 ) ( 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: 126309 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 104315 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.97 Mb ( 732, 176) NL pseudopotentials 1.76 Mb ( 366, 316) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3511) G-vector shells 0.01 Mb ( 751) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.86 Mb ( 732, 704) Each subspace H/S matrix 0.47 Mb ( 176, 176) Each matrix 1.70 Mb ( 316, 2, 176) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 145.99698, renormalised to 146.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 85.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 27.0 secs total energy = -1551.74925173 Ry Harris-Foulkes estimate = -1575.40146199 Ry estimated scf accuracy < 27.35248970 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 60.0 secs total energy = -1556.22472896 Ry Harris-Foulkes estimate = -1651.42665576 Ry estimated scf accuracy < 365.12509943 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 99.3 secs total energy = -1575.21776931 Ry Harris-Foulkes estimate = -1581.87490885 Ry estimated scf accuracy < 52.27190061 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 114.6 secs total energy = -1576.69492013 Ry Harris-Foulkes estimate = -1576.78870704 Ry estimated scf accuracy < 40.51049307 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 128.9 secs total energy = -1576.38871284 Ry Harris-Foulkes estimate = -1576.84164638 Ry estimated scf accuracy < 40.15787843 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 143.3 secs total energy = -1576.43002239 Ry Harris-Foulkes estimate = -1576.46849952 Ry estimated scf accuracy < 39.88337639 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 157.7 secs total energy = -1576.49127723 Ry Harris-Foulkes estimate = -1576.49963380 Ry estimated scf accuracy < 39.84649447 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 172.8 secs total energy = -1576.30642211 Ry Harris-Foulkes estimate = -1576.51539677 Ry estimated scf accuracy < 39.85561368 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.1 total cpu time spent up to now is 187.2 secs total energy = -1575.91679548 Ry Harris-Foulkes estimate = -1576.32014879 Ry estimated scf accuracy < 38.56527046 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 negative rho (up, down): 3.766E+00 0.000E+00 total cpu time spent up to now is 201.6 secs total energy = -1577.52600497 Ry Harris-Foulkes estimate = -1576.05041245 Ry estimated scf accuracy < 33.10886101 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 negative rho (up, down): 1.990E+00 0.000E+00 total cpu time spent up to now is 232.1 secs total energy = -1593.52577849 Ry Harris-Foulkes estimate = -1604.18574897 Ry estimated scf accuracy < 104.73373788 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 negative rho (up, down): 4.734E+00 0.000E+00 total cpu time spent up to now is 250.3 secs total energy = -1608.41277937 Ry Harris-Foulkes estimate = -1594.74857693 Ry estimated scf accuracy < 71.67802633 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.9 total cpu time spent up to now is 265.6 secs total energy = -1557.76938397 Ry Harris-Foulkes estimate = -1609.21329068 Ry estimated scf accuracy < 100.78493097 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.6 total cpu time spent up to now is 298.7 secs total energy = -1575.14655172 Ry Harris-Foulkes estimate = -1578.27531464 Ry estimated scf accuracy < 44.05907914 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.0 total cpu time spent up to now is 313.1 secs total energy = -1573.27180296 Ry Harris-Foulkes estimate = -1575.39507919 Ry estimated scf accuracy < 28.11559573 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 1.5 total cpu time spent up to now is 327.9 secs total energy = -1574.27012604 Ry Harris-Foulkes estimate = -1574.28669418 Ry estimated scf accuracy < 0.29464833 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 4.2 total cpu time spent up to now is 349.7 secs total energy = -1574.38036200 Ry Harris-Foulkes estimate = -1574.36029914 Ry estimated scf accuracy < 1.76730476 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 365.1 secs total energy = -1574.11556839 Ry Harris-Foulkes estimate = -1574.41524241 Ry estimated scf accuracy < 3.25934897 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.02E-04, avg # of iterations = 2.0 total cpu time spent up to now is 380.8 secs total energy = -1574.36994334 Ry Harris-Foulkes estimate = -1574.30361725 Ry estimated scf accuracy < 0.21543939 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 400.1 secs total energy = -1573.79354060 Ry Harris-Foulkes estimate = -1574.64984456 Ry estimated scf accuracy < 11.81197784 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 417.7 secs total energy = -1574.29160848 Ry Harris-Foulkes estimate = -1574.29112493 Ry estimated scf accuracy < 0.14028243 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 432.1 secs total energy = -1574.29296387 Ry Harris-Foulkes estimate = -1574.29384767 Ry estimated scf accuracy < 0.17338766 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 446.5 secs total energy = -1574.27913759 Ry Harris-Foulkes estimate = -1574.29468533 Ry estimated scf accuracy < 0.25005778 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-05, avg # of iterations = 1.0 total cpu time spent up to now is 460.9 secs total energy = -1574.28142774 Ry Harris-Foulkes estimate = -1574.28573130 Ry estimated scf accuracy < 0.05398038 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-05, avg # of iterations = 1.0 total cpu time spent up to now is 475.8 secs total energy = -1574.28235079 Ry Harris-Foulkes estimate = -1574.28348330 Ry estimated scf accuracy < 0.04636122 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.18E-05, avg # of iterations = 1.0 total cpu time spent up to now is 490.2 secs total energy = -1574.28163081 Ry Harris-Foulkes estimate = -1574.28285000 Ry estimated scf accuracy < 0.03103509 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-05, avg # of iterations = 1.0 total cpu time spent up to now is 504.6 secs total energy = -1574.28095450 Ry Harris-Foulkes estimate = -1574.28199405 Ry estimated scf accuracy < 0.01530183 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.0 total cpu time spent up to now is 519.0 secs total energy = -1574.28076235 Ry Harris-Foulkes estimate = -1574.28174640 Ry estimated scf accuracy < 0.00612783 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.20E-06, avg # of iterations = 1.0 total cpu time spent up to now is 533.4 secs total energy = -1574.28123282 Ry Harris-Foulkes estimate = -1574.28129022 Ry estimated scf accuracy < 0.00017165 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 554.4 secs total energy = -1574.28128897 Ry Harris-Foulkes estimate = -1574.28129489 Ry estimated scf accuracy < 0.00002229 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-08, avg # of iterations = 2.8 total cpu time spent up to now is 571.6 secs total energy = -1574.28129284 Ry Harris-Foulkes estimate = -1574.28129308 Ry estimated scf accuracy < 0.00000137 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-10, avg # of iterations = 3.2 total cpu time spent up to now is 595.3 secs total energy = -1574.28129342 Ry Harris-Foulkes estimate = -1574.28129350 Ry estimated scf accuracy < 0.00000032 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-10, avg # of iterations = 2.0 total cpu time spent up to now is 611.2 secs total energy = -1574.28129345 Ry Harris-Foulkes estimate = -1574.28129346 Ry estimated scf accuracy < 0.00000002 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 3.1 total cpu time spent up to now is 633.7 secs total energy = -1574.28129346 Ry Harris-Foulkes estimate = -1574.28129347 Ry estimated scf accuracy < 0.00000003 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 648.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13107 PWs) bands (ev): -65.7204 -65.7204 -65.7042 -65.7042 -65.7042 -65.7042 -65.7042 -65.7042 -65.2593 -65.2593 -65.2585 -65.2585 -36.3493 -36.3493 -36.3414 -36.3414 -36.3414 -36.3414 -36.2866 -36.2866 -35.0449 -35.0449 -35.0431 -35.0431 -33.8443 -33.8443 -33.8443 -33.8443 -33.8423 -33.8423 -33.8423 -33.8423 -32.5790 -32.5790 -32.5315 -32.5315 -32.4592 -32.4592 -32.4592 -32.4592 -32.3745 -32.3745 -32.3745 -32.3745 -32.3429 -32.3429 -32.3429 -32.3429 -7.2541 -7.2541 -6.3685 -6.3685 -6.3661 -6.3661 -6.3661 -6.3661 -6.0822 -6.0822 -5.8818 -5.8818 -5.8818 -5.8818 -5.8775 -5.8775 4.4964 4.4964 5.5722 5.5722 5.5722 5.5722 5.5849 5.5849 6.0832 6.0832 6.0832 6.0832 6.6617 6.6617 6.8906 6.8906 6.8906 6.8906 6.9058 6.9058 7.0676 7.0676 7.0676 7.0676 7.2477 7.2477 7.2477 7.2477 7.2728 7.2728 8.3623 8.3623 8.3623 8.3623 8.3944 8.3944 9.0846 9.0846 9.1437 9.1437 9.1437 9.1437 9.3682 9.3682 9.4083 9.4083 9.4083 9.4083 10.3295 10.3295 10.3295 10.3295 11.5317 11.5317 11.5317 11.5317 11.5567 11.5567 11.9201 11.9201 12.2047 12.2047 12.2047 12.2047 12.3444 12.3444 12.4997 12.4997 12.5592 12.5592 12.5592 12.5592 13.0192 13.0192 13.0192 13.0192 13.2506 13.2506 13.2506 13.2506 13.3039 13.3039 13.3595 13.3595 13.3595 13.3595 14.1830 14.1830 14.1830 14.1830 14.2337 14.2337 15.2888 15.2888 15.3173 15.3173 15.3173 15.3173 15.3485 15.3485 15.5561 15.5561 15.5561 15.5561 15.5979 15.5979 15.8740 15.8740 15.8740 15.8740 20.2247 20.2247 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 13044 PWs) bands (ev): -65.7193 -65.7193 -65.7053 -65.7053 -65.7042 -65.7042 -65.7042 -65.7042 -65.2586 -65.2586 -65.2551 -65.2551 -36.3477 -36.3477 -36.3412 -36.3412 -36.3386 -36.3386 -36.2905 -36.2905 -35.0448 -35.0448 -35.0431 -35.0431 -33.8443 -33.8443 -33.8441 -33.8441 -33.8423 -33.8423 -33.8421 -33.8421 -32.5719 -32.5719 -32.5273 -32.5273 -32.4643 -32.4643 -32.4542 -32.4542 -32.3812 -32.3812 -32.3743 -32.3743 -32.3483 -32.3483 -32.3430 -32.3430 -7.1682 -7.1682 -6.3767 -6.3767 -6.3348 -6.3348 -6.3300 -6.3300 -6.1437 -6.1437 -5.9206 -5.9206 -5.9177 -5.9177 -5.9128 -5.9128 4.6884 4.6884 5.7150 5.7150 5.7240 5.7240 5.7746 5.7746 6.1075 6.1075 6.1078 6.1078 6.5589 6.5589 6.7663 6.7663 6.7721 6.7721 6.8504 6.8504 6.8829 6.8829 6.8930 6.8930 7.2452 7.2452 7.5211 7.5211 7.5363 7.5363 8.1944 8.1944 8.2860 8.2860 8.3326 8.3326 8.7931 8.7931 8.8350 8.8350 8.9319 8.9319 9.2117 9.2117 9.3161 9.3161 9.3498 9.3498 10.6831 10.6831 10.6928 10.6928 11.5647 11.5647 11.5770 11.5770 11.6005 11.6005 11.9116 11.9116 12.1822 12.1822 12.2063 12.2063 12.3217 12.3217 12.4619 12.4619 12.5236 12.5236 12.5821 12.5821 13.0504 13.0504 13.0797 13.0797 13.1762 13.1762 13.1978 13.1978 13.4010 13.4010 13.4726 13.4726 13.4900 13.4900 14.1029 14.1029 14.1172 14.1172 14.1489 14.1489 15.2361 15.2361 15.2860 15.2860 15.3098 15.3098 15.4474 15.4474 15.4543 15.4543 15.5125 15.5125 15.7771 15.7771 15.7839 15.7839 15.8023 15.8023 19.4196 19.4196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9645 0.9645 0.8827 0.8827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13019 PWs) bands (ev): -65.7169 -65.7169 -65.7077 -65.7077 -65.7042 -65.7042 -65.7042 -65.7042 -65.2564 -65.2564 -65.2558 -65.2558 -36.3464 -36.3464 -36.3411 -36.3411 -36.3309 -36.3309 -36.2987 -36.2987 -35.0445 -35.0445 -35.0434 -35.0434 -33.8444 -33.8444 -33.8435 -33.8435 -33.8428 -33.8428 -33.8420 -33.8420 -32.5620 -32.5620 -32.5097 -32.5097 -32.4823 -32.4823 -32.4449 -32.4449 -32.3921 -32.3921 -32.3732 -32.3732 -32.3589 -32.3589 -32.3432 -32.3432 -6.9759 -6.9759 -6.4269 -6.4269 -6.2967 -6.2967 -6.2605 -6.2605 -6.2496 -6.2496 -6.0056 -6.0056 -5.9898 -5.9898 -5.9424 -5.9424 5.1342 5.1342 5.9894 5.9894 6.0135 6.0135 6.1489 6.1489 6.1793 6.1793 6.1991 6.1991 6.2204 6.2204 6.5128 6.5128 6.5327 6.5327 6.7843 6.7843 6.9423 6.9423 6.9428 6.9428 7.3696 7.3696 7.4392 7.4392 7.4679 7.4679 7.8903 7.8903 8.1098 8.1098 8.1778 8.1778 8.2410 8.2410 8.5222 8.5222 8.5650 8.5650 9.3138 9.3138 9.3479 9.3479 9.3524 9.3524 11.0610 11.0610 11.0794 11.0794 11.5570 11.5570 11.7004 11.7004 11.7132 11.7132 11.8657 11.8657 12.0655 12.0655 12.1897 12.1897 12.2282 12.2282 12.3865 12.3865 12.4529 12.4529 12.6582 12.6582 13.0600 13.0600 13.1197 13.1197 13.1942 13.1942 13.2312 13.2312 13.5865 13.5865 13.6283 13.6283 13.7404 13.7404 13.9605 13.9605 13.9862 13.9862 13.9997 13.9997 15.0068 15.0068 15.1968 15.1968 15.2169 15.2169 15.2723 15.2723 15.2753 15.2753 15.3926 15.3926 15.6687 15.6687 15.7231 15.7231 16.9059 16.9059 18.3130 18.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13044 PWs) bands (ev): -65.7193 -65.7193 -65.7053 -65.7053 -65.7042 -65.7042 -65.7042 -65.7042 -65.2586 -65.2586 -65.2551 -65.2551 -36.3477 -36.3477 -36.3412 -36.3412 -36.3386 -36.3386 -36.2905 -36.2905 -35.0448 -35.0448 -35.0431 -35.0431 -33.8443 -33.8443 -33.8441 -33.8441 -33.8423 -33.8423 -33.8421 -33.8421 -32.5719 -32.5719 -32.5273 -32.5273 -32.4643 -32.4643 -32.4542 -32.4542 -32.3812 -32.3812 -32.3743 -32.3743 -32.3483 -32.3483 -32.3430 -32.3430 -7.1682 -7.1682 -6.3767 -6.3767 -6.3348 -6.3348 -6.3300 -6.3300 -6.1437 -6.1437 -5.9206 -5.9206 -5.9177 -5.9177 -5.9128 -5.9128 4.6884 4.6884 5.7150 5.7150 5.7240 5.7240 5.7746 5.7746 6.1075 6.1075 6.1078 6.1078 6.5589 6.5589 6.7663 6.7663 6.7721 6.7721 6.8504 6.8504 6.8829 6.8829 6.8930 6.8930 7.2452 7.2452 7.5211 7.5211 7.5363 7.5363 8.1944 8.1944 8.2860 8.2860 8.3326 8.3326 8.7931 8.7931 8.8350 8.8350 8.9319 8.9319 9.2117 9.2117 9.3161 9.3161 9.3498 9.3498 10.6831 10.6831 10.6928 10.6928 11.5647 11.5647 11.5770 11.5770 11.6005 11.6005 11.9116 11.9116 12.1822 12.1822 12.2063 12.2063 12.3217 12.3217 12.4619 12.4619 12.5236 12.5236 12.5821 12.5821 13.0504 13.0504 13.0797 13.0797 13.1762 13.1762 13.1978 13.1978 13.4010 13.4010 13.4726 13.4726 13.4900 13.4900 14.1029 14.1029 14.1172 14.1172 14.1489 14.1489 15.2361 15.2361 15.2860 15.2860 15.3098 15.3098 15.4474 15.4474 15.4543 15.4543 15.5125 15.5125 15.7771 15.7771 15.7839 15.7839 15.8023 15.8023 19.4196 19.4196 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9644 0.9644 0.8827 0.8827 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13043 PWs) bands (ev): -65.7189 -65.7189 -65.7057 -65.7057 -65.7042 -65.7042 -65.7042 -65.7042 -65.2579 -65.2579 -65.2559 -65.2559 -36.3472 -36.3472 -36.3416 -36.3416 -36.3371 -36.3371 -36.2919 -36.2919 -35.0447 -35.0447 -35.0432 -35.0432 -33.8442 -33.8442 -33.8442 -33.8442 -33.8423 -33.8423 -33.8422 -33.8422 -32.5687 -32.5687 -32.5276 -32.5276 -32.4597 -32.4597 -32.4582 -32.4582 -32.3799 -32.3799 -32.3779 -32.3779 -32.3469 -32.3469 -32.3460 -32.3460 -7.1387 -7.1387 -6.3794 -6.3794 -6.3231 -6.3231 -6.3231 -6.3231 -6.1442 -6.1442 -5.9462 -5.9462 -5.9313 -5.9313 -5.9272 -5.9272 4.7469 4.7469 5.7322 5.7322 5.8089 5.8089 5.8192 5.8192 6.0444 6.0444 6.1844 6.1844 6.5317 6.5317 6.5587 6.5587 6.8294 6.8294 6.8327 6.8327 6.8735 6.8735 7.1098 7.1098 7.2457 7.2457 7.2600 7.2600 7.8383 7.8383 8.2064 8.2064 8.2164 8.2164 8.2589 8.2589 8.5707 8.5707 8.8281 8.8281 8.9876 8.9876 8.9882 8.9882 9.3401 9.3401 9.3468 9.3468 10.6755 10.6755 10.9001 10.9001 11.5173 11.5173 11.6166 11.6166 11.6353 11.6353 11.9320 11.9320 12.1548 12.1548 12.2287 12.2287 12.3403 12.3403 12.4379 12.4379 12.5156 12.5156 12.5613 12.5613 13.0557 13.0557 13.0653 13.0653 13.1807 13.1807 13.2794 13.2794 13.3191 13.3191 13.3757 13.3757 13.6580 13.6580 14.0558 14.0558 14.1157 14.1157 14.1435 14.1435 14.8847 14.8847 15.3730 15.3730 15.3779 15.3779 15.3890 15.3890 15.4451 15.4451 15.4693 15.4693 15.5458 15.5458 15.7882 15.7882 16.2218 16.2218 19.8203 19.8203 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 13041 PWs) bands (ev): -65.7167 -65.7167 -65.7080 -65.7080 -65.7042 -65.7042 -65.7042 -65.7042 -65.2573 -65.2573 -65.2565 -65.2565 -36.3459 -36.3459 -36.3417 -36.3417 -36.3301 -36.3301 -36.2996 -36.2996 -35.0445 -35.0445 -35.0435 -35.0435 -33.8443 -33.8443 -33.8437 -33.8437 -33.8426 -33.8426 -33.8421 -33.8421 -32.5579 -32.5579 -32.5186 -32.5186 -32.4730 -32.4730 -32.4488 -32.4488 -32.3902 -32.3902 -32.3759 -32.3759 -32.3566 -32.3566 -32.3457 -32.3457 -6.9707 -6.9707 -6.4298 -6.4298 -6.2738 -6.2738 -6.2547 -6.2547 -6.2342 -6.2342 -6.0158 -6.0158 -5.9992 -5.9992 -5.9716 -5.9716 5.1125 5.1125 5.9190 5.9190 6.0181 6.0181 6.0777 6.0777 6.1498 6.1498 6.2585 6.2585 6.2887 6.2887 6.4777 6.4777 6.7223 6.7223 6.8092 6.8092 6.8242 6.8242 6.9412 6.9412 7.2916 7.2916 7.4913 7.4913 7.7731 7.7731 7.9611 7.9611 8.0184 8.0184 8.1302 8.1302 8.2906 8.2906 8.3033 8.3033 8.9557 8.9557 9.0095 9.0095 9.0604 9.0604 9.3915 9.3915 11.0624 11.0624 11.2693 11.2693 11.5630 11.5630 11.6531 11.6531 11.7141 11.7141 11.9130 11.9130 12.0726 12.0726 12.1791 12.1791 12.2952 12.2952 12.3599 12.3599 12.4608 12.4608 12.5583 12.5583 13.0986 13.0986 13.1469 13.1469 13.2061 13.2061 13.2827 13.2827 13.4847 13.4847 13.5070 13.5070 13.7752 13.7752 13.8757 13.8757 14.0188 14.0188 14.0286 14.0286 14.7259 14.7259 15.1718 15.1718 15.2147 15.2147 15.3246 15.3246 15.3695 15.3695 15.4009 15.4009 15.4574 15.4574 15.6793 15.6793 17.0946 17.0946 19.0482 19.0482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9177 0.6832 0.6832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13035 PWs) bands (ev): -65.7154 -65.7154 -65.7092 -65.7092 -65.7042 -65.7042 -65.7042 -65.7042 -65.2572 -65.2572 -65.2562 -65.2562 -36.3457 -36.3457 -36.3416 -36.3416 -36.3258 -36.3258 -36.3039 -36.3039 -35.0443 -35.0443 -35.0436 -35.0436 -33.8444 -33.8444 -33.8433 -33.8433 -33.8431 -33.8431 -33.8420 -33.8420 -32.5554 -32.5554 -32.5036 -32.5036 -32.4893 -32.4893 -32.4435 -32.4435 -32.3947 -32.3947 -32.3711 -32.3711 -32.3645 -32.3645 -32.3451 -32.3451 -6.8679 -6.8679 -6.4873 -6.4873 -6.2927 -6.2927 -6.2499 -6.2499 -6.2084 -6.2084 -6.0507 -6.0507 -6.0301 -6.0301 -5.9769 -5.9769 5.3705 5.3705 5.9442 5.9442 6.0473 6.0473 6.1603 6.1603 6.1811 6.1811 6.2542 6.2542 6.3507 6.3507 6.4498 6.4498 6.7316 6.7316 6.7553 6.7553 6.9008 6.9008 6.9407 6.9407 7.0295 7.0295 7.4842 7.4842 7.5356 7.5356 7.9851 7.9851 8.0232 8.0232 8.0573 8.0573 8.2027 8.2027 8.4904 8.4904 8.6047 8.6047 9.0186 9.0186 9.0554 9.0554 9.3755 9.3755 11.2344 11.2344 11.3680 11.3680 11.6149 11.6149 11.7141 11.7141 11.7358 11.7358 11.8949 11.8949 11.9874 11.9874 12.1195 12.1195 12.2808 12.2808 12.3520 12.3520 12.4175 12.4175 12.5438 12.5438 13.0866 13.0866 13.1438 13.1438 13.2994 13.2994 13.3516 13.3516 13.5790 13.5790 13.6374 13.6374 13.7341 13.7341 13.8613 13.8613 13.8986 13.8986 14.0069 14.0069 14.9197 14.9197 15.0733 15.0733 15.1191 15.1191 15.2014 15.2014 15.2907 15.2907 15.3710 15.3710 15.3949 15.3949 15.6390 15.6390 17.7154 17.7154 18.3986 18.3986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 13016 PWs) bands (ev): -65.7176 -65.7176 -65.7070 -65.7070 -65.7042 -65.7042 -65.7042 -65.7042 -65.2560 -65.2560 -65.2557 -65.2557 -36.3465 -36.3465 -36.3414 -36.3414 -36.3333 -36.3333 -36.2962 -36.2962 -35.0446 -35.0446 -35.0433 -35.0433 -33.8443 -33.8443 -33.8437 -33.8437 -33.8426 -33.8426 -33.8421 -33.8421 -32.5631 -32.5631 -32.5201 -32.5201 -32.4720 -32.4720 -32.4490 -32.4490 -32.3884 -32.3884 -32.3739 -32.3739 -32.3551 -32.3551 -32.3442 -32.3442 -7.0405 -7.0405 -6.3931 -6.3931 -6.2999 -6.2999 -6.2787 -6.2787 -6.2261 -6.2261 -5.9856 -5.9856 -5.9737 -5.9737 -5.9387 -5.9387 4.9708 4.9708 5.9095 5.9095 5.9504 5.9504 6.0043 6.0043 6.1285 6.1285 6.1647 6.1647 6.3811 6.3811 6.4956 6.4956 6.7169 6.7169 6.8009 6.8009 6.8567 6.8567 6.8979 6.8979 7.1402 7.1402 7.7661 7.7661 7.7867 7.7867 7.9111 7.9111 8.1124 8.1124 8.1790 8.1790 8.2160 8.2160 8.8313 8.8313 8.8717 8.8717 9.0526 9.0526 9.0887 9.0887 9.3130 9.3130 11.0209 11.0209 11.0553 11.0553 11.5949 11.5949 11.6148 11.6148 11.6615 11.6615 11.9054 11.9054 12.1209 12.1209 12.1991 12.1991 12.2927 12.2927 12.3989 12.3989 12.5002 12.5002 12.5264 12.5264 13.0807 13.0807 13.1281 13.1281 13.1785 13.1785 13.3188 13.3188 13.3826 13.3826 13.6061 13.6061 13.6674 13.6674 14.0055 14.0055 14.0171 14.0171 14.0375 14.0375 15.0737 15.0737 15.1247 15.1247 15.3098 15.3098 15.3131 15.3131 15.3506 15.3506 15.4454 15.4454 15.5334 15.5334 15.6989 15.6989 16.6221 16.6221 19.2746 19.2746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13019 PWs) bands (ev): -65.7169 -65.7169 -65.7077 -65.7077 -65.7042 -65.7042 -65.7042 -65.7042 -65.2564 -65.2564 -65.2558 -65.2558 -36.3465 -36.3465 -36.3411 -36.3411 -36.3309 -36.3309 -36.2988 -36.2988 -35.0445 -35.0445 -35.0434 -35.0434 -33.8444 -33.8444 -33.8435 -33.8435 -33.8428 -33.8428 -33.8420 -33.8420 -32.5620 -32.5620 -32.5097 -32.5097 -32.4823 -32.4823 -32.4450 -32.4450 -32.3921 -32.3921 -32.3732 -32.3732 -32.3589 -32.3589 -32.3433 -32.3433 -6.9759 -6.9759 -6.4269 -6.4269 -6.2967 -6.2967 -6.2605 -6.2605 -6.2496 -6.2496 -6.0056 -6.0056 -5.9898 -5.9898 -5.9424 -5.9424 5.1342 5.1342 5.9894 5.9894 6.0135 6.0135 6.1489 6.1489 6.1793 6.1793 6.1991 6.1991 6.2204 6.2204 6.5128 6.5128 6.5327 6.5327 6.7843 6.7843 6.9423 6.9423 6.9428 6.9428 7.3696 7.3696 7.4392 7.4392 7.4679 7.4679 7.8903 7.8903 8.1098 8.1098 8.1778 8.1778 8.2410 8.2410 8.5222 8.5222 8.5650 8.5650 9.3138 9.3138 9.3479 9.3479 9.3524 9.3524 11.0610 11.0610 11.0794 11.0794 11.5570 11.5570 11.7004 11.7004 11.7132 11.7132 11.8657 11.8657 12.0655 12.0655 12.1897 12.1897 12.2282 12.2282 12.3865 12.3865 12.4529 12.4529 12.6582 12.6582 13.0600 13.0600 13.1197 13.1197 13.1942 13.1942 13.2312 13.2312 13.5866 13.5866 13.6284 13.6284 13.7404 13.7404 13.9605 13.9605 13.9862 13.9862 13.9997 13.9997 15.0068 15.0068 15.1968 15.1968 15.2169 15.2169 15.2723 15.2723 15.2753 15.2753 15.3926 15.3926 15.6687 15.6687 15.7231 15.7231 16.9059 16.9059 18.3130 18.3130 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0062 0.0062 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13041 PWs) bands (ev): -65.7167 -65.7167 -65.7079 -65.7079 -65.7042 -65.7042 -65.7042 -65.7042 -65.2573 -65.2573 -65.2565 -65.2565 -36.3459 -36.3459 -36.3417 -36.3417 -36.3300 -36.3300 -36.2996 -36.2996 -35.0445 -35.0445 -35.0435 -35.0435 -33.8443 -33.8443 -33.8437 -33.8437 -33.8426 -33.8426 -33.8421 -33.8421 -32.5579 -32.5579 -32.5186 -32.5186 -32.4730 -32.4730 -32.4488 -32.4488 -32.3902 -32.3902 -32.3759 -32.3759 -32.3566 -32.3566 -32.3457 -32.3457 -6.9707 -6.9707 -6.4298 -6.4298 -6.2738 -6.2738 -6.2547 -6.2547 -6.2342 -6.2342 -6.0158 -6.0158 -5.9992 -5.9992 -5.9716 -5.9716 5.1125 5.1125 5.9190 5.9190 6.0181 6.0181 6.0777 6.0777 6.1498 6.1498 6.2585 6.2585 6.2887 6.2887 6.4777 6.4777 6.7223 6.7223 6.8092 6.8092 6.8242 6.8242 6.9412 6.9412 7.2916 7.2916 7.4913 7.4913 7.7731 7.7731 7.9611 7.9611 8.0184 8.0184 8.1302 8.1302 8.2906 8.2906 8.3033 8.3033 8.9557 8.9557 9.0095 9.0095 9.0604 9.0604 9.3915 9.3915 11.0624 11.0624 11.2693 11.2693 11.5630 11.5630 11.6531 11.6531 11.7141 11.7141 11.9131 11.9131 12.0726 12.0726 12.1791 12.1791 12.2952 12.2952 12.3599 12.3599 12.4608 12.4608 12.5583 12.5583 13.0986 13.0986 13.1469 13.1469 13.2061 13.2061 13.2827 13.2827 13.4847 13.4847 13.5070 13.5070 13.7752 13.7752 13.8757 13.8757 14.0188 14.0188 14.0286 14.0286 14.7259 14.7259 15.1718 15.1718 15.2147 15.2147 15.3246 15.3246 15.3695 15.3695 15.4010 15.4010 15.4574 15.4574 15.6793 15.6793 17.0946 17.0946 19.0482 19.0482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9177 0.6832 0.6832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13019 PWs) bands (ev): -65.7148 -65.7148 -65.7098 -65.7098 -65.7042 -65.7042 -65.7042 -65.7042 -65.2569 -65.2569 -65.2554 -65.2554 -36.3445 -36.3445 -36.3427 -36.3427 -36.3236 -36.3236 -36.3060 -36.3060 -35.0443 -35.0443 -35.0437 -35.0437 -33.8440 -33.8440 -33.8440 -33.8440 -33.8424 -33.8424 -33.8423 -33.8423 -32.5448 -32.5448 -32.5266 -32.5266 -32.4606 -32.4606 -32.4583 -32.4583 -32.3874 -32.3874 -32.3852 -32.3852 -32.3527 -32.3527 -32.3518 -32.3518 -6.8480 -6.8480 -6.5286 -6.5286 -6.2102 -6.2102 -6.2099 -6.2099 -6.1825 -6.1825 -6.0839 -6.0839 -6.0548 -6.0548 -6.0503 -6.0503 5.3146 5.3146 5.7571 5.7571 5.9754 5.9754 6.1769 6.1769 6.2222 6.2222 6.2273 6.2273 6.4394 6.4394 6.6491 6.6491 6.7201 6.7201 6.8902 6.8902 6.9036 6.9036 7.3218 7.3218 7.3314 7.3314 7.3416 7.3416 7.5025 7.5025 7.7249 7.7249 7.7605 7.7605 7.8472 7.8472 8.3787 8.3787 8.5050 8.5050 8.5514 8.5514 8.5594 8.5594 9.4613 9.4613 9.4672 9.4672 11.1480 11.1480 11.4346 11.4346 11.6082 11.6082 11.7294 11.7294 11.7377 11.7377 11.9321 11.9321 12.0170 12.0170 12.0629 12.0629 12.3351 12.3351 12.3428 12.3428 12.4830 12.4830 12.5158 12.5158 13.1859 13.1859 13.2286 13.2286 13.2542 13.2542 13.3196 13.3196 13.4728 13.4728 13.4817 13.4817 13.6109 13.6109 13.7329 13.7329 13.9668 13.9668 13.9799 13.9799 14.5144 14.5144 14.9454 14.9454 15.1167 15.1167 15.1276 15.1276 15.4663 15.4663 15.4722 15.4722 15.5136 15.5136 15.6101 15.6101 17.8427 17.8427 19.2030 19.2030 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9638 0.9638 0.9329 0.9329 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13002 PWs) bands (ev): -65.7131 -65.7131 -65.7115 -65.7115 -65.7042 -65.7042 -65.7042 -65.7042 -65.2558 -65.2558 -65.2552 -65.2552 -36.3445 -36.3445 -36.3425 -36.3425 -36.3177 -36.3177 -36.3120 -36.3120 -35.0440 -35.0440 -35.0439 -35.0439 -33.8442 -33.8442 -33.8435 -33.8435 -33.8428 -33.8428 -33.8421 -33.8421 -32.5448 -32.5448 -32.5169 -32.5169 -32.4773 -32.4773 -32.4472 -32.4472 -32.3940 -32.3940 -32.3777 -32.3777 -32.3613 -32.3613 -32.3483 -32.3483 -6.7168 -6.7168 -6.6270 -6.6270 -6.2324 -6.2324 -6.2132 -6.2132 -6.1347 -6.1347 -6.1260 -6.1260 -6.0687 -6.0687 -6.0580 -6.0580 5.6271 5.6271 5.6876 5.6876 5.9080 5.9080 6.0766 6.0766 6.2735 6.2735 6.4552 6.4552 6.4648 6.4648 6.5405 6.5405 6.8681 6.8681 6.9037 6.9037 6.9427 6.9427 7.0529 7.0529 7.0860 7.0860 7.2755 7.2755 7.4683 7.4683 7.7139 7.7139 7.7819 7.7819 8.0654 8.0654 8.2424 8.2424 8.5284 8.5284 8.5728 8.5728 8.6380 8.6380 9.1298 9.1298 9.4540 9.4540 11.3227 11.3227 11.5373 11.5373 11.7143 11.7143 11.7365 11.7365 11.7507 11.7507 11.8878 11.8878 11.9315 11.9315 12.0294 12.0294 12.3110 12.3110 12.3461 12.3461 12.4317 12.4317 12.4850 12.4850 13.1878 13.1878 13.2710 13.2710 13.3250 13.3250 13.3867 13.3867 13.4956 13.4956 13.5476 13.5476 13.6333 13.6333 13.7190 13.7190 13.8564 13.8564 13.9662 13.9662 14.7940 14.7940 14.8570 14.8570 15.0624 15.0624 15.0941 15.0941 15.3233 15.3233 15.3931 15.3931 15.4657 15.4657 15.5695 15.5695 18.5367 18.5367 18.7002 18.7002 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 1.0000 1.0000 1.0000 1.0000 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 0.8335 0.8335 0.0987 0.0987 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 13035 PWs) bands (ev): -65.7154 -65.7154 -65.7092 -65.7092 -65.7042 -65.7042 -65.7042 -65.7042 -65.2572 -65.2572 -65.2562 -65.2562 -36.3457 -36.3457 -36.3416 -36.3416 -36.3258 -36.3258 -36.3039 -36.3039 -35.0443 -35.0443 -35.0436 -35.0436 -33.8444 -33.8444 -33.8433 -33.8433 -33.8431 -33.8431 -33.8420 -33.8420 -32.5554 -32.5554 -32.5036 -32.5036 -32.4893 -32.4893 -32.4435 -32.4435 -32.3947 -32.3947 -32.3711 -32.3711 -32.3645 -32.3645 -32.3451 -32.3451 -6.8679 -6.8679 -6.4873 -6.4873 -6.2927 -6.2927 -6.2500 -6.2500 -6.2084 -6.2084 -6.0507 -6.0507 -6.0301 -6.0301 -5.9769 -5.9769 5.3705 5.3705 5.9442 5.9442 6.0473 6.0473 6.1603 6.1603 6.1811 6.1811 6.2542 6.2542 6.3507 6.3507 6.4498 6.4498 6.7316 6.7316 6.7553 6.7553 6.9008 6.9008 6.9407 6.9407 7.0295 7.0295 7.4842 7.4842 7.5356 7.5356 7.9851 7.9851 8.0232 8.0232 8.0573 8.0573 8.2027 8.2027 8.4904 8.4904 8.6047 8.6047 9.0186 9.0186 9.0554 9.0554 9.3755 9.3755 11.2344 11.2344 11.3680 11.3680 11.6149 11.6149 11.7141 11.7141 11.7358 11.7358 11.8949 11.8949 11.9874 11.9874 12.1195 12.1195 12.2808 12.2808 12.3520 12.3520 12.4175 12.4175 12.5438 12.5438 13.0866 13.0866 13.1438 13.1438 13.2994 13.2994 13.3516 13.3516 13.5790 13.5790 13.6374 13.6374 13.7341 13.7341 13.8613 13.8613 13.8986 13.8986 14.0069 14.0069 14.9197 14.9197 15.0733 15.0733 15.1191 15.1191 15.2014 15.2014 15.2907 15.2907 15.3710 15.3710 15.3949 15.3949 15.6390 15.6390 17.7154 17.7154 18.3986 18.3986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 13041 PWs) bands (ev): -65.7167 -65.7167 -65.7080 -65.7080 -65.7042 -65.7042 -65.7042 -65.7042 -65.2573 -65.2573 -65.2565 -65.2565 -36.3459 -36.3459 -36.3417 -36.3417 -36.3300 -36.3300 -36.2996 -36.2996 -35.0445 -35.0445 -35.0435 -35.0435 -33.8443 -33.8443 -33.8437 -33.8437 -33.8426 -33.8426 -33.8421 -33.8421 -32.5579 -32.5579 -32.5186 -32.5186 -32.4730 -32.4730 -32.4488 -32.4488 -32.3902 -32.3902 -32.3759 -32.3759 -32.3566 -32.3566 -32.3457 -32.3457 -6.9707 -6.9707 -6.4298 -6.4298 -6.2738 -6.2738 -6.2547 -6.2547 -6.2342 -6.2342 -6.0158 -6.0158 -5.9992 -5.9992 -5.9716 -5.9716 5.1125 5.1125 5.9190 5.9190 6.0181 6.0181 6.0777 6.0777 6.1498 6.1498 6.2585 6.2585 6.2887 6.2887 6.4777 6.4777 6.7223 6.7223 6.8092 6.8092 6.8242 6.8242 6.9412 6.9412 7.2916 7.2916 7.4913 7.4913 7.7731 7.7731 7.9611 7.9611 8.0184 8.0184 8.1302 8.1302 8.2906 8.2906 8.3033 8.3033 8.9557 8.9557 9.0095 9.0095 9.0604 9.0604 9.3915 9.3915 11.0624 11.0624 11.2693 11.2693 11.5630 11.5630 11.6531 11.6531 11.7140 11.7140 11.9131 11.9131 12.0726 12.0726 12.1791 12.1791 12.2952 12.2952 12.3599 12.3599 12.4608 12.4608 12.5583 12.5583 13.0986 13.0986 13.1469 13.1469 13.2061 13.2061 13.2827 13.2827 13.4847 13.4847 13.5070 13.5070 13.7752 13.7752 13.8757 13.8757 14.0188 14.0188 14.0286 14.0286 14.7259 14.7259 15.1718 15.1718 15.2147 15.2147 15.3246 15.3246 15.3695 15.3695 15.4010 15.4010 15.4574 15.4574 15.6793 15.6793 17.0946 17.0946 19.0482 19.0482 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9177 0.9177 0.6833 0.6833 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13016 PWs) bands (ev): -65.7176 -65.7176 -65.7070 -65.7070 -65.7042 -65.7042 -65.7042 -65.7042 -65.2560 -65.2560 -65.2557 -65.2557 -36.3465 -36.3465 -36.3414 -36.3414 -36.3333 -36.3333 -36.2962 -36.2962 -35.0446 -35.0446 -35.0433 -35.0433 -33.8443 -33.8443 -33.8437 -33.8437 -33.8426 -33.8426 -33.8420 -33.8420 -32.5631 -32.5631 -32.5201 -32.5201 -32.4720 -32.4720 -32.4490 -32.4490 -32.3885 -32.3885 -32.3739 -32.3739 -32.3551 -32.3551 -32.3442 -32.3442 -7.0405 -7.0405 -6.3930 -6.3930 -6.2999 -6.2999 -6.2787 -6.2787 -6.2261 -6.2261 -5.9856 -5.9856 -5.9737 -5.9737 -5.9387 -5.9387 4.9708 4.9708 5.9095 5.9095 5.9504 5.9504 6.0043 6.0043 6.1285 6.1285 6.1647 6.1647 6.3811 6.3811 6.4956 6.4956 6.7169 6.7169 6.8009 6.8009 6.8567 6.8567 6.8979 6.8979 7.1402 7.1402 7.7661 7.7661 7.7867 7.7867 7.9111 7.9111 8.1124 8.1124 8.1790 8.1790 8.2160 8.2160 8.8313 8.8313 8.8717 8.8717 9.0526 9.0526 9.0887 9.0887 9.3130 9.3130 11.0209 11.0209 11.0553 11.0553 11.5949 11.5949 11.6148 11.6148 11.6615 11.6615 11.9054 11.9054 12.1209 12.1209 12.1991 12.1991 12.2927 12.2927 12.3989 12.3989 12.5002 12.5002 12.5264 12.5264 13.0807 13.0807 13.1281 13.1281 13.1785 13.1785 13.3188 13.3188 13.3826 13.3826 13.6061 13.6061 13.6674 13.6674 14.0055 14.0055 14.0171 14.0171 14.0375 14.0375 15.0737 15.0737 15.1247 15.1247 15.3098 15.3098 15.3131 15.3131 15.3506 15.3506 15.4454 15.4454 15.5334 15.5334 15.6989 15.6989 16.6221 16.6221 19.2746 19.2746 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13026 PWs) bands (ev): -65.7143 -65.7143 -65.7103 -65.7103 -65.7042 -65.7042 -65.7042 -65.7042 -65.2573 -65.2573 -65.2554 -65.2554 -36.3450 -36.3450 -36.3421 -36.3421 -36.3220 -36.3220 -36.3077 -36.3077 -35.0442 -35.0442 -35.0437 -35.0437 -33.8443 -33.8443 -33.8434 -33.8434 -33.8429 -33.8429 -33.8420 -33.8420 -32.5495 -32.5495 -32.5113 -32.5113 -32.4826 -32.4826 -32.4451 -32.4451 -32.3947 -32.3947 -32.3733 -32.3733 -32.3641 -32.3641 -32.3470 -32.3470 -6.8009 -6.8009 -6.5410 -6.5410 -6.2574 -6.2574 -6.2414 -6.2414 -6.1826 -6.1826 -6.0745 -6.0745 -6.0577 -6.0577 -6.0165 -6.0165 5.4732 5.4732 5.9194 5.9194 5.9516 5.9516 6.0059 6.0059 6.3393 6.3393 6.3526 6.3526 6.4372 6.4372 6.5374 6.5374 6.5878 6.5878 6.8915 6.8915 6.9151 6.9151 6.9860 6.9860 7.0455 7.0455 7.3543 7.3543 7.6362 7.6362 7.8146 7.8146 7.9099 7.9099 8.0959 8.0959 8.2937 8.2937 8.3652 8.3652 8.6280 8.6280 8.9953 8.9953 9.0850 9.0850 9.1435 9.1435 11.4049 11.4049 11.4910 11.4910 11.5885 11.5885 11.7287 11.7287 11.7543 11.7543 11.9045 11.9045 11.9583 11.9583 12.0740 12.0740 12.2811 12.2811 12.3551 12.3551 12.4240 12.4240 12.4793 12.4793 13.1560 13.1560 13.2008 13.2008 13.3359 13.3359 13.3542 13.3542 13.5131 13.5131 13.6533 13.6533 13.6682 13.6682 13.7133 13.7133 13.9343 13.9343 13.9963 13.9963 14.7777 14.7777 15.0549 15.0549 15.0975 15.0975 15.1363 15.1363 15.2728 15.2728 15.3065 15.3065 15.4394 15.4394 15.5658 15.5658 18.0381 18.0381 18.9747 18.9747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5789 0.5789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13035 PWs) bands (ev): -65.7154 -65.7154 -65.7092 -65.7092 -65.7042 -65.7042 -65.7042 -65.7042 -65.2572 -65.2572 -65.2562 -65.2562 -36.3457 -36.3457 -36.3416 -36.3416 -36.3258 -36.3258 -36.3039 -36.3039 -35.0443 -35.0443 -35.0436 -35.0436 -33.8444 -33.8444 -33.8433 -33.8433 -33.8431 -33.8431 -33.8420 -33.8420 -32.5554 -32.5554 -32.5036 -32.5036 -32.4893 -32.4893 -32.4435 -32.4435 -32.3947 -32.3947 -32.3711 -32.3711 -32.3645 -32.3645 -32.3451 -32.3451 -6.8679 -6.8679 -6.4873 -6.4873 -6.2927 -6.2927 -6.2499 -6.2499 -6.2084 -6.2084 -6.0508 -6.0508 -6.0301 -6.0301 -5.9769 -5.9769 5.3705 5.3705 5.9442 5.9442 6.0473 6.0473 6.1603 6.1603 6.1811 6.1811 6.2542 6.2542 6.3507 6.3507 6.4498 6.4498 6.7316 6.7316 6.7553 6.7553 6.9008 6.9008 6.9407 6.9407 7.0295 7.0295 7.4842 7.4842 7.5356 7.5356 7.9851 7.9851 8.0232 8.0232 8.0573 8.0573 8.2027 8.2027 8.4904 8.4904 8.6047 8.6047 9.0186 9.0186 9.0554 9.0554 9.3755 9.3755 11.2344 11.2344 11.3680 11.3680 11.6149 11.6149 11.7141 11.7141 11.7358 11.7358 11.8949 11.8949 11.9874 11.9874 12.1195 12.1195 12.2808 12.2808 12.3520 12.3520 12.4175 12.4175 12.5438 12.5438 13.0866 13.0866 13.1438 13.1438 13.2994 13.2994 13.3516 13.3516 13.5790 13.5790 13.6374 13.6374 13.7341 13.7341 13.8613 13.8613 13.8986 13.8986 14.0069 14.0069 14.9197 14.9197 15.0733 15.0733 15.1191 15.1191 15.2014 15.2014 15.2907 15.2907 15.3710 15.3710 15.3949 15.3949 15.6390 15.6390 17.7154 17.7154 18.3986 18.3986 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0107 0.0107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 13026 PWs) bands (ev): -65.7143 -65.7143 -65.7103 -65.7103 -65.7042 -65.7042 -65.7042 -65.7042 -65.2573 -65.2573 -65.2554 -65.2554 -36.3450 -36.3450 -36.3421 -36.3421 -36.3220 -36.3220 -36.3077 -36.3077 -35.0442 -35.0442 -35.0437 -35.0437 -33.8443 -33.8443 -33.8434 -33.8434 -33.8429 -33.8429 -33.8420 -33.8420 -32.5495 -32.5495 -32.5113 -32.5113 -32.4826 -32.4826 -32.4451 -32.4451 -32.3947 -32.3947 -32.3733 -32.3733 -32.3641 -32.3641 -32.3470 -32.3470 -6.8009 -6.8009 -6.5410 -6.5410 -6.2574 -6.2574 -6.2414 -6.2414 -6.1826 -6.1826 -6.0745 -6.0745 -6.0577 -6.0577 -6.0165 -6.0165 5.4732 5.4732 5.9194 5.9194 5.9516 5.9516 6.0059 6.0059 6.3393 6.3393 6.3526 6.3526 6.4372 6.4372 6.5374 6.5374 6.5878 6.5878 6.8915 6.8915 6.9151 6.9151 6.9860 6.9860 7.0455 7.0455 7.3543 7.3543 7.6362 7.6362 7.8146 7.8146 7.9099 7.9099 8.0959 8.0959 8.2937 8.2937 8.3652 8.3652 8.6280 8.6280 8.9953 8.9953 9.0850 9.0850 9.1435 9.1435 11.4049 11.4049 11.4910 11.4910 11.5885 11.5885 11.7287 11.7287 11.7543 11.7543 11.9045 11.9045 11.9584 11.9584 12.0740 12.0740 12.2810 12.2810 12.3551 12.3551 12.4240 12.4240 12.4793 12.4793 13.1560 13.1560 13.2009 13.2009 13.3359 13.3359 13.3542 13.3542 13.5131 13.5131 13.6533 13.6533 13.6682 13.6682 13.7133 13.7133 13.9343 13.9343 13.9963 13.9963 14.7777 14.7777 15.0549 15.0549 15.0975 15.0975 15.1363 15.1363 15.2728 15.2728 15.3065 15.3065 15.4394 15.4394 15.5658 15.5658 18.0381 18.0381 18.9747 18.9747 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5790 0.5790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13002 PWs) bands (ev): -65.7131 -65.7131 -65.7115 -65.7115 -65.7042 -65.7042 -65.7042 -65.7042 -65.2558 -65.2558 -65.2552 -65.2552 -36.3445 -36.3445 -36.3425 -36.3425 -36.3176 -36.3176 -36.3120 -36.3120 -35.0440 -35.0440 -35.0439 -35.0439 -33.8442 -33.8442 -33.8435 -33.8435 -33.8428 -33.8428 -33.8421 -33.8421 -32.5449 -32.5449 -32.5169 -32.5169 -32.4773 -32.4773 -32.4472 -32.4472 -32.3940 -32.3940 -32.3777 -32.3777 -32.3613 -32.3613 -32.3484 -32.3484 -6.7168 -6.7168 -6.6270 -6.6270 -6.2324 -6.2324 -6.2132 -6.2132 -6.1347 -6.1347 -6.1260 -6.1260 -6.0687 -6.0687 -6.0580 -6.0580 5.6271 5.6271 5.6876 5.6876 5.9080 5.9080 6.0766 6.0766 6.2735 6.2735 6.4552 6.4552 6.4648 6.4648 6.5405 6.5405 6.8681 6.8681 6.9037 6.9037 6.9427 6.9427 7.0529 7.0529 7.0860 7.0860 7.2755 7.2755 7.4683 7.4683 7.7139 7.7139 7.7819 7.7819 8.0654 8.0654 8.2424 8.2424 8.5284 8.5284 8.5728 8.5728 8.6380 8.6380 9.1298 9.1298 9.4540 9.4540 11.3227 11.3227 11.5374 11.5374 11.7143 11.7143 11.7365 11.7365 11.7507 11.7507 11.8878 11.8878 11.9315 11.9315 12.0294 12.0294 12.3110 12.3110 12.3461 12.3461 12.4317 12.4317 12.4850 12.4850 13.1878 13.1878 13.2710 13.2710 13.3250 13.3250 13.3867 13.3867 13.4956 13.4956 13.5476 13.5476 13.6333 13.6333 13.7190 13.7190 13.8564 13.8564 13.9662 13.9662 14.7940 14.7940 14.8570 14.8570 15.0624 15.0624 15.0941 15.0941 15.3233 15.3233 15.3932 15.3932 15.4657 15.4657 15.5695 15.5695 18.5367 18.5367 18.7002 18.7002 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 1.0000 1.0000 1.0000 1.0000 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 0.8335 0.8335 0.0987 0.0987 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.5175 ev ! total energy = -1574.28129345 Ry Harris-Foulkes estimate = -1574.28129346 Ry estimated scf accuracy < 8.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -673.70795339 Ry hartree contribution = 415.66204299 Ry xc contribution = -223.36185587 Ry ewald contribution = -1092.87263129 Ry smearing contrib. (-TS) = -0.00089590 Ry convergence has been achieved in 35 iterations Writing output data file MnxRhO2x2.save init_run : 6.14s CPU 6.39s WALL ( 1 calls) electrons : 636.06s CPU 640.18s WALL ( 1 calls) Called by init_run: wfcinit : 5.45s CPU 5.51s WALL ( 1 calls) potinit : 0.04s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 550.21s CPU 553.89s WALL ( 35 calls) sum_band : 81.81s CPU 82.20s WALL ( 35 calls) v_of_rho : 0.24s CPU 0.24s WALL ( 36 calls) v_h : 0.02s CPU 0.02s WALL ( 36 calls) v_xc : 0.22s CPU 0.22s WALL ( 36 calls) newd : 3.41s CPU 3.42s WALL ( 36 calls) mix_rho : 0.31s CPU 0.32s WALL ( 35 calls) Called by c_bands: init_us_2 : 1.28s CPU 1.40s WALL ( 1349 calls) cegterg : 530.63s CPU 533.86s WALL ( 665 calls) Called by sum_band: sum_band:bec : 4.32s CPU 4.37s WALL ( 665 calls) addusdens : 1.76s CPU 1.79s WALL ( 35 calls) Called by *egterg: h_psi : 326.44s CPU 328.32s WALL ( 2129 calls) s_psi : 29.58s CPU 29.49s WALL ( 2129 calls) g_psi : 0.62s CPU 0.74s WALL ( 1445 calls) cdiaghg : 97.59s CPU 98.74s WALL ( 2110 calls) cegterg:over : 27.79s CPU 27.76s WALL ( 1445 calls) cegterg:upda : 20.45s CPU 20.55s WALL ( 1445 calls) cegterg:last : 10.19s CPU 10.14s WALL ( 665 calls) cdiaghg:chol : 6.53s CPU 6.56s WALL ( 2110 calls) cdiaghg:inve : 4.77s CPU 4.85s WALL ( 2110 calls) cdiaghg:para : 8.88s CPU 8.80s WALL ( 4220 calls) Called by h_psi: h_psi:vloc : 265.29s CPU 267.16s WALL ( 2129 calls) h_psi:vnl : 58.67s CPU 58.87s WALL ( 2129 calls) add_vuspsi : 29.63s CPU 29.53s WALL ( 2129 calls) General routines calbec : 41.67s CPU 41.86s WALL ( 2794 calls) fft : 0.44s CPU 0.47s WALL ( 1100 calls) ffts : 0.12s CPU 0.11s WALL ( 284 calls) fftw : 305.05s CPU 306.69s WALL ( 1332692 calls) interpolate : 0.26s CPU 0.25s WALL ( 284 calls) Parallel routines fft_scatter : 90.50s CPU 91.31s WALL ( 1334076 calls) PWSCF : 10m49.62s CPU 10m56.16s WALL This run was terminated on: 20:51:30 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=