Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 22:17:48 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 56 15 2041 2041 288 Max 58 58 17 2047 2047 290 Sum 4081 4081 1111 147103 147103 20807 bravais-lattice index = 14 lattice parameter (alat) = 13.5966 a.u. unit-cell volume = 1522.4021 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 174.00 number of Kohn-Sham states= 208 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 13.596578 celldm(2)= 1.000000 celldm(3)= 0.699375 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 0.699375 ) 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 1.429849 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Mn 15.00 54.93800 Mn( 1.00) 24 Sym. Ops., with inversion, found (12 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3496873 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] 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 ) ( 0.3496873 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 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 ) ( 0.3496873 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 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 ) ( 0.3496873 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3496873 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3496873 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3496873 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3496873 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3496873 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3496873 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3496873 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3496873 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2859698), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5719396), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2859698), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5719396), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2859698), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5719396), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2859698), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5719396), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 147103 G-vectors FFT dimensions: ( 80, 80, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.63 Mb ( 514, 208) NL pseudopotentials 1.66 Mb ( 257, 424) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 2042) G-vector shells 0.01 Mb ( 973) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.53 Mb ( 514, 832) Each subspace H/S matrix 0.29 Mb ( 138, 138) Each matrix 2.69 Mb ( 424, 2, 208) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 173.99058, renormalised to 174.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 56.9 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 24.6 secs total energy = -2115.57851691 Ry Harris-Foulkes estimate = -2120.09342916 Ry estimated scf accuracy < 5.54710928 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 4.0 total cpu time spent up to now is 48.6 secs total energy = -2107.69782464 Ry Harris-Foulkes estimate = -2138.39021019 Ry estimated scf accuracy < 203.49159492 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 6.4 total cpu time spent up to now is 79.1 secs total energy = -2115.69767286 Ry Harris-Foulkes estimate = -2122.85416055 Ry estimated scf accuracy < 58.70448602 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 3.0 total cpu time spent up to now is 95.1 secs total energy = -2118.73340335 Ry Harris-Foulkes estimate = -2119.18721626 Ry estimated scf accuracy < 6.18171231 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.19E-03, avg # of iterations = 1.0 total cpu time spent up to now is 106.8 secs total energy = -2118.96612239 Ry Harris-Foulkes estimate = -2119.00271119 Ry estimated scf accuracy < 0.43686325 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 2.3 total cpu time spent up to now is 120.1 secs total energy = -2118.98873214 Ry Harris-Foulkes estimate = -2118.99327854 Ry estimated scf accuracy < 0.06515942 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.74E-05, avg # of iterations = 4.8 total cpu time spent up to now is 137.0 secs total energy = -2118.99516530 Ry Harris-Foulkes estimate = -2118.99658641 Ry estimated scf accuracy < 0.01825772 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-05, avg # of iterations = 1.4 total cpu time spent up to now is 149.2 secs total energy = -2118.99559557 Ry Harris-Foulkes estimate = -2118.99589999 Ry estimated scf accuracy < 0.00293020 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 3.2 total cpu time spent up to now is 163.4 secs total energy = -2118.99586427 Ry Harris-Foulkes estimate = -2118.99589992 Ry estimated scf accuracy < 0.00074660 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.0 total cpu time spent up to now is 176.1 secs total energy = -2118.99585041 Ry Harris-Foulkes estimate = -2118.99588677 Ry estimated scf accuracy < 0.00044535 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.56E-07, avg # of iterations = 2.4 total cpu time spent up to now is 189.7 secs total energy = -2118.99587135 Ry Harris-Foulkes estimate = -2118.99587215 Ry estimated scf accuracy < 0.00000265 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 5.2 total cpu time spent up to now is 212.0 secs total energy = -2118.99587473 Ry Harris-Foulkes estimate = -2118.99587483 Ry estimated scf accuracy < 0.00000076 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-10, avg # of iterations = 2.2 total cpu time spent up to now is 224.8 secs total energy = -2118.99587476 Ry Harris-Foulkes estimate = -2118.99587477 Ry estimated scf accuracy < 0.00000025 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-10, avg # of iterations = 1.2 total cpu time spent up to now is 236.6 secs total energy = -2118.99587476 Ry Harris-Foulkes estimate = -2118.99587476 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 3.9 total cpu time spent up to now is 254.3 secs total energy = -2118.99587476 Ry Harris-Foulkes estimate = -2118.99587477 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-11, avg # of iterations = 2.0 total cpu time spent up to now is 267.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18417 PWs) bands (ev): -65.1058 -65.1058 -65.1037 -65.1037 -65.0607 -65.0607 -65.0523 -65.0523 -65.0006 -65.0006 -64.9995 -64.9995 -64.9995 -64.9995 -64.9991 -64.9991 -64.9991 -64.9991 -64.9975 -64.9975 -34.9541 -34.9541 -34.9538 -34.9538 -34.8229 -34.8229 -34.8211 -34.8211 -34.7784 -34.7784 -34.7782 -34.7782 -34.7741 -34.7741 -34.7664 -34.7664 -34.7661 -34.7661 -34.7450 -34.7450 -33.8247 -33.8247 -33.8243 -33.8243 -33.6330 -33.6330 -33.6307 -33.6307 -33.6088 -33.6088 -33.6064 -33.6064 -33.6052 -33.6052 -33.6052 -33.6052 -33.6005 -33.6005 -33.5955 -33.5955 -33.5730 -33.5730 -33.5691 -33.5691 -33.5519 -33.5519 -33.5499 -33.5499 -33.5388 -33.5388 -33.5365 -33.5365 -33.5352 -33.5352 -33.5256 -33.5256 -33.5192 -33.5192 -33.5107 -33.5107 1.6555 1.6555 3.6725 3.6725 3.6757 3.6757 5.3520 5.3520 5.3532 5.3532 5.7858 5.7858 7.1154 7.1154 8.1756 8.1756 8.9680 8.9680 8.9995 8.9995 9.1747 9.1747 9.5807 9.5807 9.6260 9.6260 9.7266 9.7266 9.7383 9.7383 10.6046 10.6046 10.6447 10.6447 11.0081 11.0081 11.2231 11.2231 11.2732 11.2732 11.2853 11.2853 11.3718 11.3718 11.3843 11.3843 11.3900 11.3900 11.4069 11.4069 11.4134 11.4134 11.4392 11.4392 11.5488 11.5488 11.5711 11.5711 11.9045 11.9045 11.9888 11.9888 12.0077 12.0077 12.4461 12.4461 12.4653 12.4653 12.7133 12.7133 12.7500 12.7500 12.8824 12.8824 13.0333 13.0333 13.0879 13.0879 13.1380 13.1380 13.1763 13.1763 13.4244 13.4244 13.4827 13.4827 13.4956 13.4956 13.5233 13.5233 13.6082 13.6082 13.6127 13.6127 13.6221 13.6221 13.6393 13.6393 13.8888 13.8888 13.9191 13.9191 13.9980 13.9980 14.0024 14.0024 14.0100 14.0100 14.0242 14.0242 14.0420 14.0420 14.0519 14.0519 14.2110 14.2110 14.4241 14.4241 15.0611 15.0611 15.0841 15.0841 15.2256 15.2256 15.3834 15.3834 15.4233 15.4233 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9736 0.9736 0.9349 0.9349 0.6507 0.6507 0.0036 0.0036 0.0026 0.0026 0.0013 0.0013 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2860 ( 18453 PWs) bands (ev): -65.1029 -65.1029 -65.1021 -65.1021 -65.0623 -65.0623 -65.0592 -65.0592 -65.0016 -65.0016 -65.0016 -65.0016 -65.0007 -65.0007 -64.9991 -64.9991 -64.9991 -64.9991 -64.9990 -64.9990 -34.9385 -34.9385 -34.9382 -34.9382 -34.8324 -34.8324 -34.8310 -34.8310 -34.7772 -34.7772 -34.7772 -34.7772 -34.7715 -34.7715 -34.7677 -34.7677 -34.7673 -34.7673 -34.7481 -34.7481 -33.8097 -33.8097 -33.8090 -33.8090 -33.6543 -33.6543 -33.6525 -33.6525 -33.6075 -33.6075 -33.6070 -33.6070 -33.6014 -33.6014 -33.6004 -33.6004 -33.5981 -33.5981 -33.5979 -33.5979 -33.5731 -33.5731 -33.5708 -33.5708 -33.5577 -33.5577 -33.5530 -33.5530 -33.5414 -33.5414 -33.5380 -33.5380 -33.5323 -33.5323 -33.5233 -33.5233 -33.5194 -33.5194 -33.5115 -33.5115 1.8857 1.8857 3.8394 3.8394 3.8424 3.8424 4.9244 4.9244 5.2754 5.2754 5.2756 5.2756 7.3670 7.3670 8.3669 8.3669 8.3882 8.3882 8.9956 8.9956 9.3648 9.3648 9.4022 9.4022 9.4074 9.4074 10.3722 10.3722 10.3952 10.3952 10.4209 10.4209 10.6052 10.6052 10.6488 10.6488 11.1664 11.1664 11.2280 11.2280 11.2293 11.2293 11.3211 11.3211 11.3496 11.3496 11.3645 11.3645 11.4547 11.4547 11.4645 11.4645 11.4939 11.4939 11.6001 11.6001 11.7159 11.7159 11.9091 11.9091 11.9217 11.9217 12.1228 12.1228 12.5439 12.5439 12.5624 12.5624 12.6716 12.6716 12.6875 12.6875 12.7217 12.7217 12.8849 12.8849 13.1617 13.1617 13.1851 13.1851 13.3767 13.3767 13.3772 13.3772 13.3836 13.3836 13.4224 13.4224 13.4241 13.4241 13.5986 13.5986 13.6229 13.6229 13.6332 13.6332 13.6392 13.6392 13.8076 13.8076 13.8251 13.8251 13.8386 13.8386 13.8881 13.8881 13.9749 13.9749 13.9940 13.9940 14.0441 14.0441 14.0692 14.0692 14.3086 14.3086 14.3860 14.3860 14.7678 14.7678 14.7853 14.7853 14.8978 14.8978 15.1273 15.1273 15.1310 15.1310 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9996 0.9996 0.0073 0.0073 0.0012 0.0012 0.0006 0.0006 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5719 ( 18387 PWs) bands (ev): -65.0910 -65.0910 -65.0861 -65.0861 -65.0732 -65.0732 -65.0690 -65.0690 -64.9999 -64.9999 -64.9987 -64.9987 -64.9987 -64.9987 -64.9981 -64.9981 -64.9974 -64.9974 -64.9974 -64.9974 -34.9006 -34.9006 -34.9004 -34.9004 -34.8600 -34.8600 -34.8596 -34.8596 -34.7743 -34.7743 -34.7742 -34.7742 -34.7707 -34.7707 -34.7704 -34.7704 -34.7646 -34.7646 -34.7557 -34.7557 -33.7670 -33.7670 -33.7659 -33.7659 -33.7074 -33.7074 -33.7060 -33.7060 -33.6059 -33.6059 -33.6034 -33.6034 -33.6025 -33.6025 -33.6001 -33.6001 -33.5899 -33.5899 -33.5865 -33.5865 -33.5781 -33.5781 -33.5726 -33.5726 -33.5683 -33.5683 -33.5614 -33.5614 -33.5424 -33.5424 -33.5414 -33.5414 -33.5263 -33.5263 -33.5214 -33.5214 -33.5186 -33.5186 -33.5143 -33.5143 2.5608 2.5608 3.6237 3.6237 4.3007 4.3007 4.3034 4.3034 4.8930 4.8930 4.8948 4.8948 8.0860 8.0860 8.1992 8.1992 8.2221 8.2221 8.7289 8.7289 8.7588 8.7588 9.1610 9.1610 10.0167 10.0167 10.0794 10.0794 10.6898 10.6898 10.7242 10.7242 10.7933 10.7933 10.8024 10.8024 11.1049 11.1049 11.1193 11.1193 11.3496 11.3496 11.3555 11.3555 11.3836 11.3836 11.3944 11.3944 11.5037 11.5037 11.5578 11.5578 11.5749 11.5749 11.5874 11.5874 11.7106 11.7106 11.7114 11.7114 12.0430 12.0430 12.3554 12.3554 12.4591 12.4591 12.6220 12.6220 12.6476 12.6476 12.6486 12.6486 12.6655 12.6655 12.7507 12.7507 13.2143 13.2143 13.2307 13.2307 13.2967 13.2967 13.3334 13.3334 13.3821 13.3821 13.3953 13.3953 13.4924 13.4924 13.5075 13.5075 13.5113 13.5113 13.5444 13.5444 13.6287 13.6287 13.6379 13.6379 13.7073 13.7073 13.7208 13.7208 13.7532 13.7532 14.0117 14.0117 14.0336 14.0336 14.1664 14.1664 14.1995 14.1995 14.2175 14.2175 14.3794 14.3794 14.3828 14.3828 14.4436 14.4436 14.4830 14.4830 14.6293 14.6293 14.6412 14.6412 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9477 0.9477 0.8568 0.8568 0.8185 0.8185 0.2839 0.2839 0.0008 0.0008 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 18434 PWs) bands (ev): -65.1066 -65.1066 -65.1045 -65.1045 -65.0571 -65.0571 -65.0564 -65.0564 -65.0032 -65.0032 -65.0005 -65.0005 -64.9991 -64.9991 -64.9989 -64.9989 -64.9986 -64.9986 -64.9980 -64.9980 -34.9541 -34.9541 -34.9538 -34.9538 -34.8230 -34.8230 -34.8215 -34.8215 -34.7784 -34.7784 -34.7778 -34.7778 -34.7742 -34.7742 -34.7661 -34.7661 -34.7649 -34.7649 -34.7463 -34.7463 -33.8247 -33.8247 -33.8242 -33.8242 -33.6328 -33.6328 -33.6315 -33.6315 -33.6121 -33.6121 -33.6095 -33.6095 -33.6048 -33.6048 -33.6023 -33.6023 -33.6002 -33.6002 -33.5902 -33.5902 -33.5754 -33.5754 -33.5674 -33.5674 -33.5521 -33.5521 -33.5516 -33.5516 -33.5390 -33.5390 -33.5355 -33.5355 -33.5341 -33.5341 -33.5253 -33.5253 -33.5191 -33.5191 -33.5127 -33.5127 1.8528 1.8528 3.2623 3.2623 3.5830 3.5830 5.2559 5.2559 5.4895 5.4895 5.8530 5.8530 7.5433 7.5433 8.2950 8.2950 8.7057 8.7057 9.0320 9.0320 9.3781 9.3781 9.7003 9.7003 9.7470 9.7470 9.8353 9.8353 9.8759 9.8759 10.3366 10.3366 10.4433 10.4433 10.7080 10.7080 10.9768 10.9768 11.0783 11.0783 11.2340 11.2340 11.2877 11.2877 11.3290 11.3290 11.3618 11.3618 11.4008 11.4008 11.5822 11.5822 11.6228 11.6228 11.7329 11.7329 11.8020 11.8020 11.8357 11.8357 11.8932 11.8932 12.0790 12.0790 12.3737 12.3737 12.5614 12.5614 12.6888 12.6888 12.7779 12.7779 12.8254 12.8254 13.0158 13.0158 13.0752 13.0752 13.1498 13.1498 13.2084 13.2084 13.3695 13.3695 13.4207 13.4207 13.4461 13.4461 13.4859 13.4859 13.5636 13.5636 13.5998 13.5998 13.6521 13.6521 13.6671 13.6671 13.7913 13.7913 13.9115 13.9115 13.9826 13.9826 14.0162 14.0162 14.0391 14.0391 14.0965 14.0965 14.1109 14.1109 14.1470 14.1470 14.2328 14.2328 14.2445 14.2445 14.7705 14.7705 15.0636 15.0636 15.1123 15.1123 15.3907 15.3908 15.5157 15.5157 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9982 0.9982 0.9668 0.9668 0.0879 0.0879 0.0067 0.0067 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2860 ( 18414 PWs) bands (ev): -65.1012 -65.1012 -65.0991 -65.0991 -65.0618 -65.0618 -65.0603 -65.0603 -65.0016 -65.0016 -65.0000 -65.0000 -64.9998 -64.9998 -64.9990 -64.9990 -64.9974 -64.9974 -64.9973 -64.9973 -34.9385 -34.9385 -34.9382 -34.9382 -34.8323 -34.8323 -34.8312 -34.8312 -34.7772 -34.7772 -34.7769 -34.7769 -34.7716 -34.7716 -34.7674 -34.7674 -34.7663 -34.7663 -34.7491 -34.7491 -33.8096 -33.8096 -33.8091 -33.8091 -33.6540 -33.6540 -33.6527 -33.6527 -33.6108 -33.6108 -33.6064 -33.6064 -33.6024 -33.6024 -33.6012 -33.6012 -33.5978 -33.5978 -33.5913 -33.5913 -33.5771 -33.5771 -33.5681 -33.5681 -33.5584 -33.5584 -33.5542 -33.5542 -33.5407 -33.5407 -33.5377 -33.5377 -33.5306 -33.5306 -33.5235 -33.5235 -33.5189 -33.5189 -33.5133 -33.5133 2.0802 2.0802 3.4507 3.4507 3.7509 3.7509 5.0388 5.0388 5.1887 5.1887 5.3301 5.3301 7.6981 7.6981 8.2839 8.2839 8.3415 8.3415 8.8575 8.8575 9.5794 9.5794 9.6733 9.6733 9.8721 9.8721 10.1105 10.1105 10.2467 10.2467 10.4143 10.4143 10.5691 10.5691 10.7429 10.7429 10.8287 10.8287 10.9980 10.9980 11.1709 11.1709 11.2471 11.2471 11.3060 11.3060 11.4316 11.4316 11.4871 11.4871 11.6218 11.6218 11.7031 11.7031 11.7309 11.7309 11.7832 11.7832 11.9031 11.9031 11.9813 11.9813 12.1423 12.1423 12.4524 12.4524 12.5141 12.5141 12.6686 12.6686 12.7517 12.7517 12.8183 12.8183 12.8934 12.8934 13.0258 13.0258 13.1218 13.1218 13.2974 13.2974 13.3241 13.3241 13.3545 13.3545 13.3802 13.3802 13.4777 13.4777 13.5086 13.5086 13.5592 13.5592 13.5855 13.5855 13.6396 13.6396 13.7231 13.7231 13.8769 13.8769 13.9171 13.9171 13.9846 13.9846 14.0107 14.0107 14.0538 14.0538 14.0662 14.0662 14.1148 14.1148 14.2841 14.2841 14.4198 14.4198 14.4781 14.4781 14.6643 14.6643 15.1548 15.1548 15.1823 15.1823 15.4405 15.4405 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9815 0.9815 0.8460 0.8460 0.1182 0.1182 0.0189 0.0189 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5719 ( 18367 PWs) bands (ev): -65.0875 -65.0875 -65.0862 -65.0862 -65.0722 -65.0722 -65.0715 -65.0715 -64.9996 -64.9996 -64.9986 -64.9986 -64.9977 -64.9977 -64.9972 -64.9972 -64.9972 -64.9972 -64.9971 -64.9971 -34.9005 -34.9005 -34.9004 -34.9004 -34.8600 -34.8600 -34.8596 -34.8596 -34.7742 -34.7742 -34.7740 -34.7740 -34.7705 -34.7705 -34.7699 -34.7699 -34.7648 -34.7648 -34.7563 -34.7563 -33.7668 -33.7668 -33.7660 -33.7660 -33.7071 -33.7071 -33.7062 -33.7062 -33.6079 -33.6079 -33.6047 -33.6047 -33.5992 -33.5992 -33.5984 -33.5984 -33.5908 -33.5908 -33.5854 -33.5854 -33.5812 -33.5812 -33.5722 -33.5722 -33.5682 -33.5682 -33.5629 -33.5629 -33.5412 -33.5412 -33.5403 -33.5403 -33.5250 -33.5250 -33.5208 -33.5208 -33.5193 -33.5193 -33.5157 -33.5157 2.7449 2.7449 3.7833 3.7833 3.9825 3.9825 4.2226 4.2226 4.7221 4.7221 4.8154 4.8154 7.9583 7.9583 8.2125 8.2125 8.3787 8.3787 8.6520 8.6520 9.2701 9.2701 9.6082 9.6082 9.8972 9.8972 10.2817 10.2817 10.3676 10.3676 10.4979 10.4979 10.6371 10.6371 10.6987 10.6987 10.9810 10.9810 11.2744 11.2744 11.2983 11.2983 11.3206 11.3206 11.4071 11.4071 11.4776 11.4776 11.5878 11.5878 11.6231 11.6231 11.7424 11.7424 11.8085 11.8085 11.8467 11.8467 11.9046 11.9046 12.1430 12.1430 12.4394 12.4394 12.4593 12.4593 12.5248 12.5248 12.6593 12.6593 12.6778 12.6778 12.7445 12.7445 12.7610 12.7610 12.9879 12.9879 13.0879 13.0879 13.1524 13.1524 13.1839 13.1839 13.2791 13.2791 13.3038 13.3038 13.3351 13.3351 13.3686 13.3686 13.4925 13.4925 13.5407 13.5407 13.5603 13.5603 13.7003 13.7003 13.7102 13.7102 13.8162 13.8162 13.8720 13.8720 13.8875 13.8875 14.0323 14.0323 14.0913 14.0913 14.2091 14.2091 14.2659 14.2659 14.3618 14.3618 14.4474 14.4474 14.6532 14.6532 14.6989 14.6989 14.7738 14.7738 15.0522 15.0522 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9474 0.9474 0.3418 0.3418 0.1096 0.1096 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 18382 PWs) bands (ev): -65.1044 -65.1044 -65.1029 -65.1029 -65.0573 -65.0573 -65.0546 -65.0546 -65.0029 -65.0029 -64.9982 -64.9982 -64.9979 -64.9979 -64.9976 -64.9976 -64.9968 -64.9968 -64.9967 -64.9967 -34.9540 -34.9540 -34.9539 -34.9539 -34.8229 -34.8229 -34.8221 -34.8221 -34.7784 -34.7784 -34.7774 -34.7774 -34.7742 -34.7742 -34.7659 -34.7659 -34.7632 -34.7632 -34.7479 -34.7479 -33.8245 -33.8245 -33.8244 -33.8244 -33.6324 -33.6324 -33.6323 -33.6323 -33.6135 -33.6135 -33.6122 -33.6122 -33.6047 -33.6047 -33.6005 -33.6005 -33.5987 -33.5987 -33.5868 -33.5868 -33.5768 -33.5768 -33.5666 -33.5666 -33.5531 -33.5531 -33.5522 -33.5522 -33.5385 -33.5385 -33.5357 -33.5357 -33.5325 -33.5325 -33.5250 -33.5250 -33.5183 -33.5183 -33.5153 -33.5153 2.2443 2.2443 2.6909 2.6909 3.5041 3.5041 5.1667 5.1667 5.5784 5.5784 5.9665 5.9665 7.9131 7.9131 8.5059 8.5059 8.9931 8.9931 9.1196 9.1196 9.1208 9.1208 9.3783 9.3783 9.7818 9.7818 9.8944 9.8944 10.0284 10.0284 10.2980 10.2980 10.3823 10.3823 10.4929 10.4929 10.8051 10.8051 10.8531 10.8531 11.2110 11.2110 11.2531 11.2531 11.2944 11.2944 11.4679 11.4679 11.4799 11.4799 11.5398 11.5398 11.6335 11.6335 11.6837 11.6837 11.8807 11.8807 11.9674 11.9674 12.0694 12.0694 12.1416 12.1416 12.3331 12.3331 12.6006 12.6006 12.6506 12.6506 12.8324 12.8324 12.8622 12.8622 12.8802 12.8802 13.1245 13.1245 13.1545 13.1545 13.2776 13.2776 13.3208 13.3208 13.3497 13.3497 13.3515 13.3515 13.4971 13.4971 13.5360 13.5360 13.6150 13.6150 13.6452 13.6452 13.6936 13.6936 13.7455 13.7455 13.9232 13.9232 13.9717 13.9717 14.0446 14.0446 14.0861 14.0861 14.1430 14.1430 14.1986 14.1986 14.2173 14.2173 14.2419 14.2419 14.2855 14.2855 14.2857 14.2857 14.9413 14.9413 15.0596 15.0596 15.3084 15.3084 15.4632 15.4632 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9277 0.9277 0.4230 0.4230 0.0022 0.0022 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2860 ( 18384 PWs) bands (ev): -65.0994 -65.0994 -65.0980 -65.0980 -65.0612 -65.0612 -65.0609 -65.0609 -65.0033 -65.0033 -64.9980 -64.9980 -64.9978 -64.9978 -64.9978 -64.9978 -64.9971 -64.9971 -64.9968 -64.9968 -34.9384 -34.9384 -34.9383 -34.9383 -34.8322 -34.8322 -34.8316 -34.8316 -34.7772 -34.7772 -34.7766 -34.7766 -34.7717 -34.7717 -34.7672 -34.7672 -34.7651 -34.7651 -34.7504 -34.7504 -33.8095 -33.8095 -33.8092 -33.8092 -33.6535 -33.6535 -33.6532 -33.6532 -33.6122 -33.6122 -33.6087 -33.6087 -33.6025 -33.6025 -33.5989 -33.5989 -33.5967 -33.5967 -33.5886 -33.5886 -33.5792 -33.5792 -33.5669 -33.5669 -33.5593 -33.5593 -33.5553 -33.5553 -33.5398 -33.5398 -33.5372 -33.5372 -33.5289 -33.5289 -33.5237 -33.5237 -33.5179 -33.5179 -33.5159 -33.5159 2.4656 2.4656 2.8974 2.8974 3.6737 3.6737 5.1096 5.1096 5.2284 5.2284 5.2867 5.2867 7.7659 7.7659 8.3834 8.3834 8.7884 8.7884 8.8495 8.8495 9.4381 9.4381 9.5135 9.5135 9.9604 9.9604 10.2873 10.2873 10.3295 10.3295 10.3971 10.3971 10.4765 10.4765 10.6715 10.6715 10.7569 10.7569 10.7980 10.7980 11.1308 11.1308 11.1540 11.1540 11.2924 11.2924 11.4891 11.4891 11.5388 11.5388 11.6804 11.6804 11.8026 11.8026 11.8117 11.8117 11.8603 11.8603 12.0251 12.0251 12.1170 12.1170 12.1597 12.1597 12.3674 12.3674 12.4976 12.4976 12.5582 12.5582 12.8158 12.8158 12.8336 12.8336 12.8854 12.8854 13.0456 13.0456 13.1367 13.1367 13.1937 13.1937 13.2573 13.2573 13.3057 13.3057 13.3124 13.3124 13.4441 13.4441 13.4680 13.4680 13.4971 13.4971 13.5464 13.5464 13.5944 13.5944 13.6877 13.6877 13.9128 13.9128 13.9951 13.9951 14.0215 14.0215 14.0338 14.0338 14.0666 14.0666 14.1242 14.1242 14.1624 14.1624 14.1655 14.1655 14.2721 14.2721 14.5713 14.5713 14.5850 14.5850 15.2451 15.2451 15.2875 15.2875 15.5754 15.5754 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9984 0.9984 0.9909 0.9909 0.9277 0.9277 0.2556 0.2556 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5719 ( 18380 PWs) bands (ev): -65.0877 -65.0877 -65.0864 -65.0864 -65.0732 -65.0732 -65.0716 -65.0716 -65.0012 -65.0012 -64.9988 -64.9988 -64.9980 -64.9980 -64.9975 -64.9975 -64.9974 -64.9974 -64.9972 -64.9972 -34.9005 -34.9005 -34.9005 -34.9005 -34.8599 -34.8599 -34.8597 -34.8597 -34.7740 -34.7740 -34.7738 -34.7738 -34.7703 -34.7703 -34.7693 -34.7693 -34.7651 -34.7651 -34.7570 -34.7570 -33.7666 -33.7666 -33.7662 -33.7662 -33.7068 -33.7068 -33.7064 -33.7064 -33.6090 -33.6090 -33.6057 -33.6057 -33.5972 -33.5972 -33.5948 -33.5948 -33.5916 -33.5916 -33.5870 -33.5870 -33.5829 -33.5829 -33.5720 -33.5720 -33.5683 -33.5683 -33.5644 -33.5644 -33.5399 -33.5399 -33.5392 -33.5392 -33.5235 -33.5235 -33.5209 -33.5209 -33.5191 -33.5191 -33.5177 -33.5177 3.1111 3.1111 3.4899 3.4899 4.1144 4.1144 4.1323 4.1323 4.3792 4.3792 4.7463 4.7463 7.8052 7.8052 8.2837 8.2837 8.8250 8.8250 8.9118 8.9118 9.2675 9.2675 9.6137 9.6137 10.0522 10.0522 10.1550 10.1550 10.2727 10.2727 10.2921 10.2921 10.6052 10.6052 10.6169 10.6169 11.0250 11.0250 11.1737 11.1737 11.3085 11.3085 11.3567 11.3567 11.4608 11.4608 11.5635 11.5635 11.6839 11.6839 11.8843 11.8843 11.9300 11.9300 11.9656 11.9656 12.0944 12.0944 12.1018 12.1018 12.1536 12.1536 12.1650 12.1650 12.4417 12.4417 12.5536 12.5536 12.6670 12.6670 12.7233 12.7233 12.7433 12.7433 12.8093 12.8093 12.8575 12.8575 12.9405 12.9405 13.0265 13.0265 13.0419 13.0419 13.0750 13.0750 13.2472 13.2472 13.3096 13.3096 13.3192 13.3192 13.3258 13.3258 13.4152 13.4152 13.5186 13.5186 13.6661 13.6661 13.6787 13.6787 13.8326 13.8326 13.9502 13.9502 13.9974 13.9974 14.0476 14.0476 14.0569 14.0569 14.0915 14.0915 14.2142 14.2142 14.3712 14.3712 14.5699 14.5699 14.6945 14.6945 14.9978 14.9978 15.1311 15.1311 15.6293 15.6293 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7247 0.7247 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 = 0.2500 0.4330-0.0000 ( 18409 PWs) bands (ev): -65.1049 -65.1049 -65.1037 -65.1037 -65.0567 -65.0567 -65.0566 -65.0566 -65.0049 -65.0049 -64.9995 -64.9995 -64.9988 -64.9988 -64.9979 -64.9979 -64.9971 -64.9971 -64.9964 -64.9964 -34.9540 -34.9540 -34.9539 -34.9539 -34.8228 -34.8228 -34.8221 -34.8221 -34.7782 -34.7782 -34.7777 -34.7777 -34.7743 -34.7743 -34.7652 -34.7652 -34.7639 -34.7639 -34.7479 -34.7479 -33.8246 -33.8246 -33.8243 -33.8243 -33.6327 -33.6327 -33.6321 -33.6321 -33.6143 -33.6143 -33.6110 -33.6110 -33.6041 -33.6041 -33.6012 -33.6012 -33.5996 -33.5996 -33.5859 -33.5859 -33.5770 -33.5770 -33.5668 -33.5668 -33.5529 -33.5529 -33.5524 -33.5524 -33.5383 -33.5383 -33.5356 -33.5356 -33.5326 -33.5326 -33.5251 -33.5251 -33.5185 -33.5185 -33.5152 -33.5152 2.2056 2.2056 2.8106 2.8106 3.3853 3.3853 5.1695 5.1695 5.7007 5.7007 5.8975 5.8975 8.1081 8.1081 8.5092 8.5092 8.5327 8.5327 8.9755 8.9755 9.2426 9.2426 9.4633 9.4633 9.8025 9.8025 9.9685 9.9685 10.0689 10.0689 10.2179 10.2179 10.5900 10.5900 10.6429 10.6429 10.6884 10.6884 10.8133 10.8133 10.9987 10.9987 11.3524 11.3524 11.3632 11.3632 11.3931 11.3931 11.4744 11.4744 11.6155 11.6155 11.6791 11.6791 11.7992 11.7992 11.8687 11.8687 11.8870 11.8870 11.9536 11.9536 12.1746 12.1746 12.3250 12.3250 12.6000 12.6000 12.6763 12.6763 12.8032 12.8032 12.8837 12.8837 12.8868 12.8868 13.0681 13.0681 13.0921 13.0921 13.2336 13.2336 13.3373 13.3373 13.3648 13.3648 13.4193 13.4193 13.5349 13.5349 13.6182 13.6182 13.6241 13.6241 13.6379 13.6379 13.6808 13.6808 13.7553 13.7553 13.9030 13.9030 13.9831 13.9831 14.0003 14.0003 14.0238 14.0238 14.1153 14.1153 14.1419 14.1419 14.1591 14.1591 14.2232 14.2232 14.3098 14.3098 14.3349 14.3349 15.0463 15.0463 15.1412 15.1412 15.3411 15.3411 15.4152 15.4152 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.4434 0.4434 0.0017 0.0017 0.0011 0.0011 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2860 ( 18397 PWs) bands (ev): -65.0998 -65.0998 -65.0978 -65.0978 -65.0616 -65.0616 -65.0615 -65.0615 -65.0038 -65.0038 -64.9991 -64.9991 -64.9984 -64.9984 -64.9977 -64.9977 -64.9969 -64.9969 -64.9967 -64.9967 -34.9384 -34.9384 -34.9383 -34.9383 -34.8322 -34.8322 -34.8316 -34.8316 -34.7771 -34.7771 -34.7767 -34.7767 -34.7717 -34.7717 -34.7666 -34.7666 -34.7656 -34.7656 -34.7504 -34.7504 -33.8095 -33.8095 -33.8092 -33.8092 -33.6537 -33.6537 -33.6531 -33.6531 -33.6127 -33.6127 -33.6072 -33.6072 -33.6033 -33.6033 -33.5994 -33.5994 -33.5972 -33.5972 -33.5876 -33.5876 -33.5794 -33.5794 -33.5672 -33.5672 -33.5594 -33.5593 -33.5552 -33.5552 -33.5397 -33.5397 -33.5374 -33.5374 -33.5289 -33.5289 -33.5238 -33.5238 -33.5182 -33.5182 -33.5157 -33.5157 2.4267 2.4267 3.0165 3.0165 3.5599 3.5599 5.0633 5.0633 5.2556 5.2556 5.3527 5.3527 8.0741 8.0741 8.1207 8.1207 8.6736 8.6736 8.6931 8.6931 9.4441 9.4441 9.6909 9.6909 10.0596 10.0596 10.1222 10.1222 10.1900 10.1900 10.4800 10.4800 10.5907 10.5907 10.7776 10.7776 10.8095 10.8095 10.8806 10.8806 10.9758 10.9758 11.1699 11.1699 11.1866 11.1866 11.5642 11.5642 11.6415 11.6415 11.6580 11.6580 11.7762 11.7762 11.8574 11.8574 11.8951 11.8951 11.9026 11.9026 12.0413 12.0413 12.2333 12.2333 12.2734 12.2734 12.4800 12.4800 12.6243 12.6243 12.7740 12.7740 12.8186 12.8186 12.9811 12.9811 13.0280 13.0280 13.1082 13.1082 13.1882 13.1882 13.2452 13.2452 13.3087 13.3087 13.3400 13.3400 13.4655 13.4655 13.4796 13.4796 13.5072 13.5072 13.5694 13.5694 13.5877 13.5877 13.6722 13.6722 13.9285 13.9285 13.9343 13.9343 14.0107 14.0107 14.0219 14.0219 14.0564 14.0564 14.0769 14.0769 14.1386 14.1386 14.1901 14.1901 14.2513 14.2513 14.6497 14.6497 14.7935 14.7935 14.8795 14.8795 15.2722 15.2722 15.7022 15.7022 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9924 0.9924 0.9789 0.9789 0.8588 0.8588 0.0592 0.0592 0.0161 0.0161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.5719 ( 18384 PWs) bands (ev): -65.0875 -65.0875 -65.0874 -65.0874 -65.0726 -65.0726 -65.0719 -65.0719 -65.0013 -65.0013 -64.9992 -64.9992 -64.9981 -64.9981 -64.9975 -64.9975 -64.9974 -64.9974 -64.9972 -64.9972 -34.9005 -34.9005 -34.9005 -34.9005 -34.8599 -34.8599 -34.8597 -34.8597 -34.7740 -34.7740 -34.7739 -34.7739 -34.7701 -34.7701 -34.7696 -34.7696 -34.7652 -34.7652 -34.7570 -34.7570 -33.7666 -33.7666 -33.7662 -33.7662 -33.7069 -33.7069 -33.7064 -33.7064 -33.6091 -33.6091 -33.6054 -33.6054 -33.5976 -33.5976 -33.5953 -33.5953 -33.5912 -33.5912 -33.5863 -33.5863 -33.5834 -33.5834 -33.5725 -33.5725 -33.5680 -33.5680 -33.5642 -33.5642 -33.5399 -33.5399 -33.5392 -33.5392 -33.5235 -33.5235 -33.5209 -33.5209 -33.5193 -33.5193 -33.5175 -33.5175 3.0712 3.0712 3.6085 3.6085 4.0234 4.0234 4.0899 4.0899 4.4853 4.4853 4.6708 4.6708 8.0736 8.0736 8.3074 8.3074 8.6886 8.6886 8.7043 8.7043 9.1994 9.1994 9.5620 9.5620 9.9228 9.9228 10.1582 10.1582 10.4777 10.4777 10.5066 10.5066 10.6152 10.6152 10.6514 10.6514 10.9351 10.9351 11.1603 11.1603 11.3467 11.3467 11.3548 11.3548 11.4115 11.4115 11.5893 11.5893 11.6981 11.6981 11.8618 11.8618 11.9104 11.9104 11.9954 11.9954 12.0327 12.0327 12.0460 12.0460 12.1729 12.1729 12.2873 12.2873 12.3831 12.3831 12.4191 12.4191 12.5842 12.5842 12.6932 12.6932 12.7420 12.7420 12.8600 12.8600 12.9161 12.9162 13.0133 13.0133 13.0720 13.0720 13.1576 13.1576 13.1876 13.1876 13.2227 13.2227 13.2872 13.2872 13.3043 13.3043 13.3662 13.3662 13.4004 13.4004 13.4545 13.4545 13.4700 13.4700 13.7826 13.7826 13.8349 13.8349 13.8714 13.8714 13.9322 13.9322 14.0327 14.0327 14.0675 14.0675 14.2089 14.2089 14.2488 14.2488 14.4005 14.4005 14.4287 14.4287 14.5476 14.5476 14.9389 14.9389 15.1825 15.1825 15.6854 15.6854 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.9966 0.9966 0.9894 0.9894 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.5318 ev ! total energy = -2118.99587476 Ry Harris-Foulkes estimate = -2118.99587476 Ry estimated scf accuracy < 6.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -1133.66830213 Ry hartree contribution = 638.79223662 Ry xc contribution = -266.92830309 Ry ewald contribution = -1357.18997010 Ry smearing contrib. (-TS) = -0.00153606 Ry convergence has been achieved in 16 iterations Writing output data file Mn5Ge3.save init_run : 5.26s CPU 5.46s WALL ( 1 calls) electrons : 256.06s CPU 261.13s WALL ( 1 calls) Called by init_run: wfcinit : 4.96s CPU 5.13s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 225.44s CPU 230.10s WALL ( 16 calls) sum_band : 28.88s CPU 29.24s WALL ( 16 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 17 calls) v_h : 0.00s CPU 0.01s WALL ( 17 calls) v_xc : 0.12s CPU 0.10s WALL ( 17 calls) newd : 1.60s CPU 1.60s WALL ( 17 calls) mix_rho : 0.07s CPU 0.08s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.41s WALL ( 396 calls) cegterg : 218.86s CPU 223.28s WALL ( 192 calls) Called by sum_band: sum_band:bec : 0.26s CPU 0.27s WALL ( 192 calls) addusdens : 0.10s CPU 0.10s WALL ( 16 calls) Called by *egterg: h_psi : 135.08s CPU 136.83s WALL ( 779 calls) s_psi : 7.08s CPU 7.14s WALL ( 779 calls) g_psi : 0.18s CPU 0.19s WALL ( 575 calls) cdiaghg : 52.58s CPU 52.75s WALL ( 767 calls) cegterg:over : 11.10s CPU 11.11s WALL ( 575 calls) cegterg:upda : 8.03s CPU 8.10s WALL ( 575 calls) cegterg:last : 3.51s CPU 3.51s WALL ( 194 calls) cdiaghg:chol : 2.52s CPU 2.65s WALL ( 767 calls) cdiaghg:inve : 2.24s CPU 2.16s WALL ( 767 calls) cdiaghg:para : 4.42s CPU 4.46s WALL ( 1534 calls) Called by h_psi: h_psi:vloc : 110.09s CPU 111.47s WALL ( 779 calls) h_psi:vnl : 24.55s CPU 24.88s WALL ( 779 calls) add_vuspsi : 12.33s CPU 12.60s WALL ( 779 calls) General routines calbec : 16.90s CPU 16.97s WALL ( 971 calls) fft : 0.17s CPU 0.18s WALL ( 319 calls) fftw : 128.38s CPU 130.12s WALL ( 482528 calls) Parallel routines fft_scatter : 77.43s CPU 79.32s WALL ( 482847 calls) PWSCF : 4m30.33s CPU 4m38.93s WALL This run was terminated on: 22:22:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=