Program PWSCF v.5.4.0 starts on 28Mar2017 at 17:13:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 35 27 7 2321 1631 235 Max 36 28 8 2327 1660 246 Sum 2527 1993 559 167301 118517 17285 bravais-lattice index = 14 lattice parameter (alat) = 9.5242 a.u. unit-cell volume = 1226.9619 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 2 number of electrons = 164.00 number of Kohn-Sham states= 196 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 402.0000 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)= 9.524219 celldm(2)= 1.000000 celldm(3)= 1.639881 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.639881 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.609800 ) PseudoPot. # 1 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. # 2 for Sc read from file: /users/gautes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1173 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 Mn 15.00 54.93800 Mn( 1.00) Sc 11.00 44.95590 Sc( 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 ) ( -0.8199405 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8199405 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -0.8199405 ) 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 ) ( -0.8199405 ) 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 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8199405 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8199405 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0.8199405 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8199405 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0.8199405 ) 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 ) ( 0.8199405 ) 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 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8199405 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8199405 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.2032668), wk = 0.0185185 k( 3) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1924501 0.2032668), wk = 0.1111111 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3849002 0.2032668), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5773503 0.2032668), wk = 0.0555556 k( 9) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.2886751 0.2032668), wk = 0.1111111 k( 11) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.4811252 0.2032668), wk = 0.2222222 k( 13) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.5773503 0.2032668), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1111111 k( 7) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0277778 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0555556 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0555556 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.1111111 k( 11) = ( 0.1666667 0.3333333 0.0000000), wk = 0.1111111 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.2222222 k( 13) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 14) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 Dense grid: 167301 G-vectors FFT dimensions: ( 64, 64, 100) Smooth grid: 118517 G-vectors FFT dimensions: ( 60, 60, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.26 Mb ( 422, 196) NL pseudopotentials 1.31 Mb ( 211, 408) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2323) G-vector shells 0.01 Mb ( 1179) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.05 Mb ( 422, 784) Each subspace H/S matrix 0.26 Mb ( 130, 130) Each matrix 2.44 Mb ( 408, 2, 196) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000009 0.000000 Initial potential from superposition of free atoms starting charge 163.98558, renormalised to 164.00000 Starting wfc are 240 randomized atomic wfcs total cpu time spent up to now is 18.3 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 39.7 secs total energy = -2026.38564704 Ry Harris-Foulkes estimate = -2031.81226562 Ry estimated scf accuracy < 6.69069568 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 5.0 total cpu time spent up to now is 69.2 secs total energy = -2023.04118525 Ry Harris-Foulkes estimate = -2041.86956883 Ry estimated scf accuracy < 68.81864388 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 5.0 total cpu time spent up to now is 92.5 secs total energy = -2029.02568902 Ry Harris-Foulkes estimate = -2031.48924894 Ry estimated scf accuracy < 31.33438230 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-03, avg # of iterations = 2.3 total cpu time spent up to now is 106.7 secs total energy = -2030.16361828 Ry Harris-Foulkes estimate = -2030.23409154 Ry estimated scf accuracy < 0.33979033 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 6.0 total cpu time spent up to now is 136.9 secs total energy = -2030.48126217 Ry Harris-Foulkes estimate = -2030.54877825 Ry estimated scf accuracy < 1.29939540 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.07E-04, avg # of iterations = 1.6 total cpu time spent up to now is 150.6 secs total energy = -2030.48411712 Ry Harris-Foulkes estimate = -2030.50295306 Ry estimated scf accuracy < 0.27099572 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-04, avg # of iterations = 1.0 total cpu time spent up to now is 163.2 secs total energy = -2030.48892103 Ry Harris-Foulkes estimate = -2030.49196687 Ry estimated scf accuracy < 0.03766312 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-05, avg # of iterations = 5.2 total cpu time spent up to now is 182.2 secs total energy = -2030.49467646 Ry Harris-Foulkes estimate = -2030.49570658 Ry estimated scf accuracy < 0.01213393 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-06, avg # of iterations = 3.4 total cpu time spent up to now is 197.2 secs total energy = -2030.49524176 Ry Harris-Foulkes estimate = -2030.49532974 Ry estimated scf accuracy < 0.00075062 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-07, avg # of iterations = 7.2 total cpu time spent up to now is 222.5 secs total energy = -2030.49552969 Ry Harris-Foulkes estimate = -2030.49553193 Ry estimated scf accuracy < 0.00004184 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.55E-08, avg # of iterations = 2.5 total cpu time spent up to now is 237.0 secs total energy = -2030.49552878 Ry Harris-Foulkes estimate = -2030.49553162 Ry estimated scf accuracy < 0.00003263 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-08, avg # of iterations = 1.4 total cpu time spent up to now is 250.3 secs total energy = -2030.49552991 Ry Harris-Foulkes estimate = -2030.49553000 Ry estimated scf accuracy < 0.00000151 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.23E-10, avg # of iterations = 6.0 total cpu time spent up to now is 273.5 secs total energy = -2030.49553051 Ry Harris-Foulkes estimate = -2030.49553054 Ry estimated scf accuracy < 0.00000027 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.63E-10, avg # of iterations = 1.6 total cpu time spent up to now is 287.0 secs total energy = -2030.49553051 Ry Harris-Foulkes estimate = -2030.49553052 Ry estimated scf accuracy < 0.00000014 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-11, avg # of iterations = 4.6 total cpu time spent up to now is 305.3 secs total energy = -2030.49553052 Ry Harris-Foulkes estimate = -2030.49553053 Ry estimated scf accuracy < 0.00000008 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-11, avg # of iterations = 1.0 total cpu time spent up to now is 318.8 secs total energy = -2030.49553052 Ry Harris-Foulkes estimate = -2030.49553052 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 5.1 total cpu time spent up to now is 338.6 secs total energy = -2030.49553052 Ry Harris-Foulkes estimate = -2030.49553053 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-11, avg # of iterations = 1.1 total cpu time spent up to now is 351.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14835 PWs) bands (ev): -64.1509 -64.1509 -64.1389 -64.1389 -64.0708 -64.0708 -64.0708 -64.0708 -64.0706 -64.0706 -64.0706 -64.0706 -64.0693 -64.0693 -64.0537 -64.0537 -34.3532 -34.3532 -34.3390 -34.3390 -34.2956 -34.2956 -34.2754 -34.2754 -33.9547 -33.9547 -33.9403 -33.9403 -33.8975 -33.8975 -33.8942 -33.8942 -33.8752 -33.8752 -33.8275 -33.8275 -33.7536 -33.7536 -33.7120 -33.7120 -32.8089 -32.8089 -32.8081 -32.8081 -32.7574 -32.7574 -32.7464 -32.7464 -32.7189 -32.7189 -32.6927 -32.6927 -32.6377 -32.6377 -32.6184 -32.6184 -32.5805 -32.5805 -32.5746 -32.5746 -32.5082 -32.5082 -32.5081 -32.5081 -32.4972 -32.4972 -32.4896 -32.4896 -32.4823 -32.4823 -32.4770 -32.4770 -13.3935 -13.3935 -13.3615 -13.3615 -13.2834 -13.2834 -13.2159 -13.2159 -12.9094 -12.9094 -12.8958 -12.8958 -12.8906 -12.8906 -12.8057 -12.8057 -12.7687 -12.7687 -12.7084 -12.7084 -12.7042 -12.7042 -12.6844 -12.6844 7.8349 7.8349 9.6313 9.6313 10.4804 10.4804 10.8967 10.8967 11.3778 11.3778 11.4720 11.4720 11.6399 11.6399 11.6494 11.6494 11.8763 11.8763 11.8929 11.8929 12.0540 12.0540 12.1816 12.1816 12.2675 12.2675 12.2761 12.2761 12.6822 12.6822 12.6966 12.6966 12.8614 12.8614 12.8783 12.8783 13.0555 13.0555 13.2160 13.2160 13.2185 13.2185 13.2294 13.2294 13.2348 13.2348 13.6364 13.6364 13.6414 13.6414 13.7256 13.7256 14.6594 14.6594 14.6605 14.6605 14.6730 14.6730 14.7255 14.7255 14.7305 14.7305 14.7694 14.7694 14.8114 14.8114 14.8172 14.8172 14.8514 14.8514 14.8755 14.8755 14.8883 14.8883 14.9469 14.9469 14.9762 14.9762 14.9932 14.9932 15.1344 15.1344 15.1729 15.1729 15.2716 15.2716 15.3000 15.3000 15.4743 15.4743 15.7426 15.7426 15.8508 15.8508 15.8685 15.8685 16.0252 16.0252 16.0296 16.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 14822 PWs) bands (ev): -64.1508 -64.1508 -64.1427 -64.1427 -64.0697 -64.0697 -64.0697 -64.0697 -64.0690 -64.0690 -64.0690 -64.0690 -64.0634 -64.0634 -64.0596 -64.0596 -34.3505 -34.3505 -34.3437 -34.3437 -34.2895 -34.2895 -34.2796 -34.2796 -33.9515 -33.9515 -33.9444 -33.9444 -33.8966 -33.8966 -33.8950 -33.8950 -33.8649 -33.8649 -33.8420 -33.8420 -33.7402 -33.7402 -33.7203 -33.7203 -32.8096 -32.8096 -32.8090 -32.8090 -32.7507 -32.7507 -32.7464 -32.7464 -32.7087 -32.7087 -32.6806 -32.6806 -32.6716 -32.6716 -32.6486 -32.6486 -32.5510 -32.5510 -32.5436 -32.5436 -32.5206 -32.5206 -32.5142 -32.5142 -32.4925 -32.4925 -32.4891 -32.4891 -32.4860 -32.4860 -32.4836 -32.4836 -13.3877 -13.3877 -13.3726 -13.3726 -13.2641 -13.2641 -13.2314 -13.2314 -12.9050 -12.9050 -12.8956 -12.8956 -12.8779 -12.8779 -12.8375 -12.8375 -12.7437 -12.7437 -12.7181 -12.7181 -12.6989 -12.6989 -12.6890 -12.6890 8.1116 8.1116 8.8725 8.8725 10.9065 10.9065 10.9114 10.9114 11.3442 11.3442 11.6919 11.6919 11.7027 11.7027 11.7383 11.7383 11.8068 11.8068 11.8199 11.8199 11.9094 11.9094 12.2424 12.2424 12.3732 12.3732 12.3829 12.3829 12.6028 12.6028 12.6199 12.6199 12.8067 12.8067 12.8114 12.8114 12.9526 12.9526 12.9568 12.9568 13.3600 13.3600 13.6720 13.6720 13.6747 13.6747 13.8675 13.8675 13.8824 13.8824 13.8951 13.8951 14.2619 14.2619 14.2651 14.2651 14.2664 14.2664 14.2860 14.2860 14.3144 14.3144 14.3474 14.3474 14.8697 14.8697 14.8757 14.8757 14.8967 14.8967 14.9011 14.9011 14.9658 14.9658 14.9799 14.9799 15.0920 15.0920 15.0963 15.0963 15.1201 15.1201 15.1279 15.1279 15.4518 15.4518 15.4632 15.4632 15.8373 15.8373 15.9020 15.9020 15.9204 15.9204 16.1347 16.1347 16.1476 16.1476 16.1877 16.1877 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 14863 PWs) bands (ev): -64.1492 -64.1492 -64.1351 -64.1351 -64.0770 -64.0770 -64.0764 -64.0764 -64.0729 -64.0729 -64.0700 -64.0700 -64.0695 -64.0695 -64.0536 -64.0536 -34.3509 -34.3509 -34.3355 -34.3355 -34.2998 -34.2998 -34.2789 -34.2789 -33.9445 -33.9445 -33.9337 -33.9337 -33.8963 -33.8963 -33.8923 -33.8923 -33.8654 -33.8654 -33.8274 -33.8274 -33.7613 -33.7613 -33.7185 -33.7185 -32.8074 -32.8074 -32.8016 -32.8016 -32.7523 -32.7523 -32.7406 -32.7406 -32.7136 -32.7136 -32.6882 -32.6882 -32.6368 -32.6368 -32.6146 -32.6146 -32.5828 -32.5828 -32.5782 -32.5782 -32.5240 -32.5240 -32.5116 -32.5116 -32.5103 -32.5103 -32.4955 -32.4955 -32.4895 -32.4895 -32.4761 -32.4761 -13.3882 -13.3882 -13.3568 -13.3568 -13.2914 -13.2914 -13.2300 -13.2300 -12.9047 -12.9047 -12.8924 -12.8924 -12.8867 -12.8867 -12.7992 -12.7992 -12.7737 -12.7737 -12.7110 -12.7110 -12.7033 -12.7033 -12.6857 -12.6857 8.0861 8.0861 9.8266 9.8266 10.6414 10.6414 11.0160 11.0160 11.4286 11.4286 11.5151 11.5151 11.6215 11.6215 11.7126 11.7126 11.7842 11.7842 12.0285 12.0285 12.0409 12.0409 12.2679 12.2679 12.3169 12.3169 12.3317 12.3317 12.6210 12.6210 12.7366 12.7366 12.8559 12.8559 12.9680 12.9680 13.1235 13.1235 13.1892 13.1892 13.1952 13.1952 13.2332 13.2332 13.2849 13.2849 13.5096 13.5096 13.5360 13.5360 13.5813 13.5813 14.0525 14.0525 14.2419 14.2419 14.2700 14.2700 14.3245 14.3245 14.4399 14.4399 14.4665 14.4665 14.6474 14.6474 14.7475 14.7475 14.7972 14.7972 14.8682 14.8682 14.9495 14.9495 15.0164 15.0164 15.0533 15.0533 15.1130 15.1130 15.3169 15.3169 15.3553 15.3553 15.3561 15.3561 15.4658 15.4658 15.5140 15.5140 15.6466 15.6466 15.6849 15.6849 15.7789 15.7789 15.9470 15.9470 16.2108 16.2108 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 0.9942 0.9942 0.9603 0.9603 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.2033 ( 14848 PWs) bands (ev): -64.1467 -64.1467 -64.1400 -64.1400 -64.0772 -64.0772 -64.0757 -64.0757 -64.0716 -64.0716 -64.0695 -64.0695 -64.0632 -64.0632 -64.0561 -64.0561 -34.3482 -34.3482 -34.3409 -34.3409 -34.2931 -34.2931 -34.2831 -34.2831 -33.9421 -33.9421 -33.9368 -33.9368 -33.8941 -33.8941 -33.8924 -33.8924 -33.8590 -33.8590 -33.8408 -33.8408 -33.7473 -33.7473 -33.7269 -33.7269 -32.8064 -32.8064 -32.8034 -32.8034 -32.7457 -32.7457 -32.7408 -32.7408 -32.7046 -32.7046 -32.6778 -32.6778 -32.6687 -32.6687 -32.6451 -32.6451 -32.5560 -32.5560 -32.5454 -32.5454 -32.5309 -32.5309 -32.5170 -32.5170 -32.5082 -32.5082 -32.5000 -32.5000 -32.4910 -32.4910 -32.4818 -32.4818 -13.3825 -13.3825 -13.3679 -13.3679 -13.2731 -13.2731 -13.2436 -13.2436 -12.9038 -12.9038 -12.8958 -12.8958 -12.8692 -12.8692 -12.8308 -12.8308 -12.7474 -12.7474 -12.7211 -12.7211 -12.6984 -12.6984 -12.6894 -12.6894 8.3556 8.3556 9.0941 9.0941 11.0235 11.0235 11.0543 11.0543 11.3752 11.3752 11.6063 11.6063 11.7079 11.7079 11.7808 11.7808 11.9083 11.9083 11.9349 11.9349 11.9630 11.9630 12.2507 12.2507 12.3642 12.3642 12.4505 12.4505 12.5850 12.5850 12.6879 12.6879 12.7853 12.7853 12.8654 12.8654 12.9107 12.9107 12.9836 12.9836 13.3543 13.3543 13.6021 13.6021 13.6824 13.6824 13.6958 13.6958 13.7435 13.7435 13.7806 13.7806 13.9863 13.9863 14.0482 14.0482 14.0638 14.0638 14.1952 14.1952 14.2071 14.2071 14.3388 14.3388 14.6003 14.6003 14.6872 14.6872 14.7367 14.7367 14.7555 14.7555 14.8676 14.8676 14.9377 14.9377 14.9689 14.9689 15.1047 15.1047 15.1636 15.1636 15.2468 15.2468 15.3920 15.3920 15.5479 15.5479 15.7052 15.7052 15.7284 15.7284 15.8252 15.8252 15.9336 15.9336 16.2205 16.2205 16.2623 16.2623 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 0.0013 0.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 14832 PWs) bands (ev): -64.1375 -64.1375 -64.1268 -64.1268 -64.0921 -64.0921 -64.0830 -64.0830 -64.0709 -64.0709 -64.0695 -64.0695 -64.0679 -64.0679 -64.0480 -64.0480 -34.3444 -34.3444 -34.3265 -34.3265 -34.3102 -34.3102 -34.2881 -34.2881 -33.9268 -33.9268 -33.9194 -33.9194 -33.9000 -33.9000 -33.8740 -33.8740 -33.8420 -33.8420 -33.8270 -33.8270 -33.7823 -33.7823 -33.7359 -33.7359 -32.8082 -32.8082 -32.7858 -32.7858 -32.7443 -32.7443 -32.7172 -32.7172 -32.7036 -32.7036 -32.6681 -32.6681 -32.6337 -32.6337 -32.6067 -32.6067 -32.5953 -32.5953 -32.5836 -32.5836 -32.5609 -32.5609 -32.5475 -32.5475 -32.5240 -32.5240 -32.5116 -32.5116 -32.4918 -32.4918 -32.4734 -32.4734 -13.3743 -13.3743 -13.3433 -13.3433 -13.3105 -13.3105 -13.2608 -13.2608 -12.9124 -12.9124 -12.8753 -12.8753 -12.8701 -12.8701 -12.7985 -12.7985 -12.7729 -12.7729 -12.7183 -12.7183 -12.7041 -12.7041 -12.6854 -12.6854 8.7897 8.7897 10.3127 10.3127 11.0134 11.0134 11.0318 11.0318 11.3523 11.3523 11.5217 11.5217 11.5872 11.5872 11.8821 11.8821 11.9227 11.9227 11.9428 11.9428 12.4310 12.4310 12.4438 12.4438 12.4892 12.4892 12.4899 12.4899 12.5566 12.5566 12.8013 12.8013 12.8750 12.8750 12.9671 12.9671 13.0969 13.0969 13.1700 13.1700 13.2168 13.2168 13.2976 13.2976 13.3170 13.3170 13.3885 13.3885 13.4192 13.4192 13.4345 13.4345 13.4445 13.4445 13.7061 13.7061 13.7442 13.7442 13.8042 13.8042 13.8220 13.8220 13.8880 13.8880 14.0545 14.0545 14.2405 14.2405 14.5820 14.5820 14.8486 14.8486 15.0529 15.0529 15.0564 15.0564 15.0744 15.0744 15.1053 15.1053 15.1186 15.1186 15.2614 15.2614 15.3317 15.3317 15.6496 15.6496 15.7150 15.7150 15.8864 15.8864 15.8977 15.8977 15.9610 15.9610 16.0876 16.0876 16.2037 16.2037 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 0.0050 0.0050 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2033 ( 14820 PWs) bands (ev): -64.1352 -64.1352 -64.1286 -64.1286 -64.0898 -64.0898 -64.0877 -64.0877 -64.0699 -64.0699 -64.0695 -64.0695 -64.0607 -64.0607 -64.0512 -64.0512 -34.3417 -34.3417 -34.3339 -34.3339 -34.3017 -34.3017 -34.2918 -34.2918 -33.9249 -33.9249 -33.9212 -33.9212 -33.8939 -33.8939 -33.8807 -33.8807 -33.8407 -33.8407 -33.8347 -33.8347 -33.7666 -33.7666 -33.7448 -33.7448 -32.8030 -32.8030 -32.7922 -32.7922 -32.7352 -32.7352 -32.7219 -32.7219 -32.6939 -32.6939 -32.6655 -32.6655 -32.6584 -32.6584 -32.6345 -32.6345 -32.5747 -32.5747 -32.5662 -32.5662 -32.5567 -32.5567 -32.5398 -32.5398 -32.5285 -32.5285 -32.5067 -32.5067 -32.4968 -32.4968 -32.4815 -32.4815 -13.3691 -13.3691 -13.3554 -13.3554 -13.2937 -13.2937 -13.2706 -13.2706 -12.9078 -12.9078 -12.8933 -12.8933 -12.8474 -12.8474 -12.8175 -12.8175 -12.7551 -12.7551 -12.7302 -12.7302 -12.6975 -12.6975 -12.6885 -12.6885 9.0343 9.0343 9.6948 9.6948 11.0139 11.0139 11.1965 11.1965 11.5051 11.5051 11.5924 11.5924 11.6968 11.6968 11.8275 11.8275 11.9822 11.9822 12.0641 12.0641 12.2167 12.2167 12.2258 12.2258 12.5960 12.5960 12.6531 12.6531 12.6647 12.6647 12.7407 12.7407 12.8533 12.8533 12.8773 12.8773 13.0406 13.0406 13.0888 13.0888 13.1053 13.1053 13.1862 13.1862 13.3526 13.3526 13.4359 13.4359 13.5226 13.5226 13.5990 13.5990 13.6310 13.6310 13.7113 13.7113 13.7756 13.7756 13.8216 13.8216 13.9425 13.9425 13.9667 13.9667 14.1746 14.1746 14.3532 14.3532 14.5751 14.5751 14.6460 14.6460 14.7195 14.7195 14.8463 14.8463 14.8668 14.8668 14.9149 14.9149 15.1649 15.1649 15.2192 15.2192 15.5113 15.5113 15.5803 15.5803 15.6029 15.6029 15.7401 15.7401 15.9970 15.9970 16.0347 16.0347 16.3266 16.3266 16.3848 16.3848 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 0.0082 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 14782 PWs) bands (ev): -64.1270 -64.1270 -64.1169 -64.1169 -64.0972 -64.0972 -64.0882 -64.0882 -64.0702 -64.0702 -64.0694 -64.0694 -64.0674 -64.0674 -64.0461 -64.0461 -34.3386 -34.3386 -34.3192 -34.3192 -34.3179 -34.3179 -34.2955 -34.2955 -33.9209 -33.9209 -33.9086 -33.9086 -33.9047 -33.9047 -33.8532 -33.8532 -33.8350 -33.8350 -33.8204 -33.8204 -33.7989 -33.7989 -33.7497 -33.7497 -32.8096 -32.8096 -32.7760 -32.7760 -32.7437 -32.7437 -32.7028 -32.7028 -32.6902 -32.6902 -32.6413 -32.6413 -32.6234 -32.6234 -32.6169 -32.6169 -32.6036 -32.6036 -32.6027 -32.6027 -32.5801 -32.5801 -32.5679 -32.5679 -32.5273 -32.5273 -32.5222 -32.5222 -32.4920 -32.4920 -32.4721 -32.4721 -13.3634 -13.3634 -13.3299 -13.3299 -13.3257 -13.3257 -13.2807 -13.2807 -12.9165 -12.9165 -12.8688 -12.8688 -12.8583 -12.8583 -12.8024 -12.8024 -12.7707 -12.7707 -12.7166 -12.7166 -12.7107 -12.7107 -12.6839 -12.6839 9.5593 9.5593 10.1535 10.1535 10.9594 10.9594 11.1366 11.1366 11.2717 11.2717 11.5974 11.5974 11.7630 11.7630 11.8661 11.8661 11.9861 11.9861 12.1363 12.1363 12.4522 12.4522 12.5180 12.5180 12.6042 12.6042 12.7196 12.7196 12.7930 12.7930 12.8776 12.8776 12.8839 12.8839 12.8961 12.8961 13.0601 13.0601 13.1230 13.1230 13.1295 13.1295 13.2370 13.2370 13.2500 13.2500 13.2711 13.2711 13.3261 13.3261 13.3555 13.3555 13.3797 13.3797 13.4309 13.4309 13.4391 13.4391 13.5295 13.5295 13.6021 13.6021 13.6684 13.6684 13.7140 13.7140 13.9084 13.9084 14.5973 14.5973 14.8912 14.8912 14.9866 14.9866 15.0149 15.0149 15.0644 15.0644 15.0880 15.0880 15.1264 15.1264 15.2156 15.2156 15.2463 15.2463 15.7206 15.7206 15.9701 15.9701 16.0265 16.0265 16.1020 16.1020 16.1107 16.1107 16.1182 16.1182 16.1634 16.1634 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2033 ( 14806 PWs) bands (ev): -64.1267 -64.1267 -64.1209 -64.1209 -64.1001 -64.1001 -64.0952 -64.0952 -64.0688 -64.0688 -64.0686 -64.0686 -64.0596 -64.0596 -64.0488 -64.0488 -34.3364 -34.3364 -34.3296 -34.3296 -34.3067 -34.3067 -34.2984 -34.2984 -33.9182 -33.9182 -33.9129 -33.9129 -33.8948 -33.8948 -33.8729 -33.8729 -33.8281 -33.8281 -33.8231 -33.8231 -33.7825 -33.7825 -33.7592 -33.7592 -32.8026 -32.8026 -32.7868 -32.7868 -32.7306 -32.7306 -32.7096 -32.7096 -32.6841 -32.6841 -32.6569 -32.6569 -32.6282 -32.6282 -32.6157 -32.6157 -32.6127 -32.6127 -32.6069 -32.6069 -32.5689 -32.5689 -32.5477 -32.5477 -32.5322 -32.5322 -32.5094 -32.5094 -32.4983 -32.4983 -32.4813 -32.4813 -13.3587 -13.3587 -13.3461 -13.3461 -13.3064 -13.3064 -13.2881 -13.2881 -12.9105 -12.9105 -12.8919 -12.8919 -12.8347 -12.8347 -12.8106 -12.8106 -12.7604 -12.7604 -12.7351 -12.7351 -12.6978 -12.6978 -12.6872 -12.6872 9.7555 9.7555 10.1849 10.1849 10.5354 10.5354 10.8594 10.8594 11.6128 11.6128 11.7170 11.7170 11.7214 11.7214 11.8569 11.8569 12.1032 12.1032 12.1601 12.1601 12.3496 12.3496 12.3991 12.3991 12.6184 12.6184 12.7846 12.7846 12.7985 12.7985 12.8812 12.8812 12.8989 12.8989 12.9103 12.9103 12.9584 12.9584 13.0056 13.0056 13.1543 13.1543 13.1664 13.1664 13.2424 13.2424 13.2512 13.2512 13.2753 13.2753 13.2986 13.2986 13.3719 13.3719 13.4876 13.4876 13.5117 13.5117 13.5809 13.5809 13.7122 13.7122 13.7996 13.7996 14.0777 14.0777 14.1962 14.1962 14.5962 14.5962 14.6606 14.6606 14.7084 14.7084 14.8035 14.8035 14.8676 14.8676 14.9331 14.9331 15.1007 15.1007 15.1065 15.1065 15.5742 15.5742 15.5844 15.5844 15.6192 15.6192 15.8496 15.8496 16.0807 16.0807 16.0938 16.0938 16.2276 16.2276 16.4642 16.4642 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 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 14831 PWs) bands (ev): -64.1402 -64.1402 -64.1288 -64.1288 -64.0869 -64.0869 -64.0808 -64.0808 -64.0725 -64.0725 -64.0689 -64.0689 -64.0681 -64.0681 -64.0495 -64.0495 -34.3463 -34.3463 -34.3291 -34.3291 -34.3072 -34.3072 -34.2855 -34.2855 -33.9295 -33.9295 -33.9243 -33.9243 -33.8988 -33.8988 -33.8806 -33.8806 -33.8485 -33.8485 -33.8272 -33.8272 -33.7759 -33.7759 -33.7307 -33.7307 -32.8070 -32.8070 -32.7925 -32.7925 -32.7390 -32.7390 -32.7294 -32.7294 -32.7071 -32.7071 -32.6758 -32.6758 -32.6351 -32.6351 -32.6078 -32.6078 -32.5921 -32.5921 -32.5823 -32.5823 -32.5415 -32.5415 -32.5367 -32.5367 -32.5306 -32.5306 -32.5029 -32.5029 -32.4907 -32.4907 -32.4770 -32.4770 -13.3784 -13.3784 -13.3477 -13.3477 -13.3049 -13.3049 -13.2524 -13.2524 -12.9127 -12.9127 -12.8781 -12.8781 -12.8731 -12.8731 -12.7982 -12.7982 -12.7727 -12.7727 -12.7203 -12.7203 -12.7023 -12.7023 -12.6844 -12.6844 8.5654 8.5654 10.1843 10.1843 10.9172 10.9172 11.1548 11.1548 11.4856 11.4856 11.4994 11.4994 11.5125 11.5125 11.7461 11.7461 11.9146 11.9146 11.9201 11.9201 12.2578 12.2578 12.3791 12.3791 12.4713 12.4713 12.4867 12.4867 12.5528 12.5528 12.7714 12.7714 12.8260 12.8260 13.0183 13.0183 13.1100 13.1100 13.1997 13.1997 13.2581 13.2581 13.2805 13.2805 13.2993 13.2993 13.3821 13.3821 13.4311 13.4311 13.4553 13.4553 13.5872 13.5872 13.7345 13.7345 13.8489 13.8489 14.0357 14.0357 14.0895 14.0895 14.0960 14.0960 14.2453 14.2453 14.3623 14.3623 14.6120 14.6120 14.7747 14.7747 14.7833 14.7833 15.1115 15.1115 15.1718 15.1718 15.1732 15.1732 15.2315 15.2315 15.2586 15.2586 15.4961 15.4961 15.5550 15.5550 15.5846 15.5846 15.6808 15.6808 15.8831 15.8831 15.9241 15.9241 16.0352 16.0352 16.2878 16.2878 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.2033 ( 14836 PWs) bands (ev): -64.1385 -64.1385 -64.1320 -64.1320 -64.0870 -64.0870 -64.0846 -64.0846 -64.0707 -64.0707 -64.0705 -64.0705 -64.0616 -64.0616 -64.0520 -64.0520 -34.3436 -34.3436 -34.3358 -34.3358 -34.2994 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13.2289 13.2930 13.2930 13.5116 13.5116 13.5304 13.5304 13.5654 13.5654 13.6141 13.6141 13.7505 13.7505 13.7816 13.7816 13.8332 13.8332 13.9618 13.9618 14.0557 14.0557 14.1466 14.1466 14.2715 14.2715 14.4051 14.4051 14.5276 14.5276 14.6327 14.6327 14.7010 14.7010 14.8741 14.8741 14.9054 14.9054 14.9368 14.9368 15.1665 15.1665 15.2546 15.2546 15.5062 15.5062 15.5865 15.5865 15.5964 15.5964 15.6619 15.6619 15.9822 15.9822 16.0033 16.0033 16.3256 16.3256 16.3739 16.3739 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 0.2136 0.2136 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 = 0.1667 0.4811-0.0000 ( 14822 PWs) bands (ev): -64.1281 -64.1281 -64.1188 -64.1188 -64.1018 -64.1018 -64.0896 -64.0896 -64.0719 -64.0719 -64.0691 -64.0691 -64.0680 -64.0680 -64.0456 -64.0456 -34.3383 -34.3383 -34.3190 -34.3190 -34.3179 -34.3179 -34.2960 -34.2960 -33.9178 -33.9178 -33.9120 -33.9120 -33.9028 -33.9028 -33.8571 -33.8571 -33.8320 -33.8320 -33.8221 -33.8221 -33.7986 -33.7986 -33.7493 -33.7493 -32.8099 -32.8099 -32.7806 -32.7806 -32.7308 -32.7308 -32.7113 -32.7113 -32.6897 -32.6897 -32.6496 -32.6496 -32.6343 -32.6343 -32.6130 -32.6130 -32.6034 -32.6034 -32.5890 -32.5890 -32.5713 -32.5713 -32.5634 -32.5634 -32.5389 -32.5389 -32.5196 -32.5196 -32.4897 -32.4897 -32.4779 -32.4779 -13.3636 -13.3636 -13.3352 -13.3352 -13.3208 -13.3208 -13.2800 -13.2800 -12.9220 -12.9219 -12.8635 -12.8635 -12.8571 -12.8571 -12.7988 -12.7988 -12.7723 -12.7723 -12.7263 -12.7263 -12.7087 -12.7087 -12.6792 -12.6792 9.3963 9.3963 10.5350 10.5350 10.8975 10.8975 11.2442 11.2442 11.2992 11.2992 11.5662 11.5662 11.6137 11.6137 11.7928 11.7928 11.8311 11.8311 12.0553 12.0553 12.4940 12.4940 12.5674 12.5674 12.6310 12.6310 12.6474 12.6474 12.7412 12.7412 12.7890 12.7890 12.7930 12.7930 12.8568 12.8568 13.0607 13.0607 13.0985 13.0985 13.1118 13.1118 13.2084 13.2084 13.2721 13.2721 13.3144 13.3144 13.3512 13.3512 13.3766 13.3766 13.3907 13.3907 13.4381 13.4381 13.5046 13.5046 13.6643 13.6643 13.6935 13.6935 13.8170 13.8170 13.8900 13.8900 14.0053 14.0053 14.5180 14.5180 14.6579 14.6579 14.8434 14.8434 14.9092 14.9092 14.9818 14.9818 15.0379 15.0379 15.2637 15.2637 15.3283 15.3283 15.3725 15.3725 15.6437 15.6437 15.6664 15.6664 15.8387 15.8387 15.9576 15.9576 16.1222 16.1222 16.1594 16.1594 16.2786 16.2786 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 0.3554 0.3554 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.2033 ( 14810 PWs) bands (ev): -64.1257 -64.1257 -64.1209 -64.1209 -64.1001 -64.1001 -64.0947 -64.0947 -64.0698 -64.0698 -64.0696 -64.0696 -64.0600 -64.0600 -64.0493 -64.0493 -34.3362 -34.3362 -34.3293 -34.3293 -34.3069 -34.3069 -34.2987 -34.2987 -33.9162 -33.9162 -33.9132 -33.9132 -33.8951 -33.8951 -33.8741 -33.8741 -33.8293 -33.8293 -33.8229 -33.8229 -33.7820 -33.7820 -33.7587 -33.7587 -32.8054 -32.8054 -32.7848 -32.7848 -32.7285 -32.7285 -32.7053 -32.7053 -32.6891 -32.6891 -32.6582 -32.6582 -32.6456 -32.6456 -32.6201 -32.6201 -32.6065 -32.6065 -32.5865 -32.5865 -32.5638 -32.5638 -32.5507 -32.5507 -32.5304 -32.5304 -32.5121 -32.5121 -32.4982 -32.4982 -32.4867 -32.4867 -13.3596 -13.3596 -13.3465 -13.3465 -13.3066 -13.3066 -13.2865 -13.2865 -12.9219 -12.9219 -12.8743 -12.8743 -12.8463 -12.8463 -12.7992 -12.7992 -12.7675 -12.7675 -12.7299 -12.7299 -12.7113 -12.7113 -12.6779 -12.6779 9.6122 9.6122 10.1808 10.1808 10.7969 10.7969 11.0960 11.0960 11.5222 11.5222 11.5837 11.5837 11.7197 11.7197 11.7858 11.7858 12.0213 12.0213 12.1436 12.1436 12.3504 12.3504 12.3735 12.3735 12.6904 12.6904 12.7127 12.7127 12.7629 12.7629 12.7956 12.7956 12.8387 12.8387 12.8894 12.8894 12.9091 12.9091 12.9840 12.9840 13.0795 13.0795 13.1422 13.1422 13.2040 13.2040 13.2555 13.2555 13.2919 13.2919 13.3393 13.3393 13.4555 13.4555 13.5316 13.5316 13.6505 13.6505 13.7736 13.7736 13.8695 13.8695 13.9307 13.9307 14.1028 14.1028 14.2067 14.2067 14.4837 14.4837 14.5235 14.5235 14.5985 14.5985 14.7689 14.7689 14.9166 14.9166 14.9536 14.9536 15.0232 15.0232 15.1018 15.1018 15.5522 15.5522 15.5727 15.5727 15.6419 15.6419 15.7239 15.7239 16.1215 16.1215 16.2103 16.2103 16.3106 16.3106 16.3771 16.3771 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 0.8726 0.8726 0.2688 0.2688 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 k = 0.3333 0.5774-0.0000 ( 14856 PWs) bands (ev): -64.1214 -64.1214 -64.1141 -64.1141 -64.1141 -64.1141 -64.0963 -64.0963 -64.0706 -64.0706 -64.0702 -64.0702 -64.0702 -64.0702 -64.0447 -64.0447 -34.3291 -34.3291 -34.3283 -34.3283 -34.3080 -34.3080 -34.3068 -34.3068 -33.9093 -33.9093 -33.9089 -33.9089 -33.9069 -33.9069 -33.8415 -33.8415 -33.8335 -33.8335 -33.8158 -33.8158 -33.8089 -33.8089 -33.7590 -33.7590 -32.8120 -32.8120 -32.7768 -32.7768 -32.7292 -32.7292 -32.6975 -32.6975 -32.6760 -32.6760 -32.6537 -32.6537 -32.6380 -32.6380 -32.6212 -32.6212 -32.6067 -32.6067 -32.5743 -32.5743 -32.5732 -32.5732 -32.5723 -32.5723 -32.5535 -32.5535 -32.5254 -32.5254 -32.4875 -32.4875 -32.4838 -32.4838 -13.3530 -13.3530 -13.3420 -13.3420 -13.3160 -13.3160 -13.2939 -13.2939 -12.9282 -12.9282 -12.8605 -12.8605 -12.8454 -12.8454 -12.7926 -12.7926 -12.7776 -12.7776 -12.7346 -12.7346 -12.7100 -12.7100 -12.6744 -12.6744 9.9293 9.9293 10.6807 10.6807 10.6819 10.6819 11.3113 11.3113 11.3247 11.3247 11.5962 11.5962 11.6043 11.6043 11.7000 11.7000 11.7064 11.7064 12.0268 12.0268 12.6217 12.6217 12.6337 12.6337 12.7326 12.7326 12.7387 12.7387 12.7780 12.7780 12.7870 12.7870 12.8189 12.8189 12.8524 12.8524 12.8559 12.8559 12.8671 12.8671 13.0233 13.0233 13.0431 13.0431 13.1213 13.1213 13.1374 13.1374 13.3987 13.3987 13.4280 13.4280 13.4549 13.4549 13.4614 13.4614 13.5198 13.5198 13.7737 13.7737 13.7771 13.7771 13.8450 13.8450 13.8639 13.8639 14.0106 14.0106 14.4759 14.4759 14.5875 14.5875 14.5951 14.5951 14.6688 14.6688 14.7149 14.7149 14.9299 14.9299 15.3895 15.3895 15.3947 15.3947 15.4698 15.4698 15.4778 15.4778 15.7996 15.7996 15.8036 15.8036 15.9623 15.9623 15.9631 15.9631 16.1757 16.1757 16.2092 16.2092 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 0.9242 0.9242 0.0033 0.0033 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2033 ( 14817 PWs) bands (ev): -64.1147 -64.1147 -64.1132 -64.1132 -64.1132 -64.1132 -64.1012 -64.1012 -64.0710 -64.0710 -64.0710 -64.0710 -64.0621 -64.0621 -64.0454 -64.0454 -34.3298 -34.3298 -34.3290 -34.3290 -34.3071 -34.3071 -34.3062 -34.3062 -33.9101 -33.9101 -33.9093 -33.9093 -33.8968 -33.8968 -33.8715 -33.8715 -33.8213 -33.8213 -33.8090 -33.8090 -33.7966 -33.7966 -33.7691 -33.7691 -32.8080 -32.8080 -32.7801 -32.7801 -32.7260 -32.7260 -32.6942 -32.6942 -32.6777 -32.6777 -32.6598 -32.6598 -32.6357 -32.6357 -32.6356 -32.6356 -32.6047 -32.6047 -32.5886 -32.5886 -32.5752 -32.5752 -32.5572 -32.5572 -32.5282 -32.5282 -32.5188 -32.5188 -32.4978 -32.4978 -32.4928 -32.4928 -13.3532 -13.3532 -13.3405 -13.3405 -13.3152 -13.3152 -13.2954 -13.2954 -12.9295 -12.9295 -12.8635 -12.8635 -12.8448 -12.8448 -12.7836 -12.7836 -12.7777 -12.7777 -12.7353 -12.7353 -12.7174 -12.7174 -12.6721 -12.6721 10.1099 10.1099 10.6141 10.6141 10.8011 10.8011 10.8028 10.8028 11.3438 11.3438 11.3444 11.3444 11.8305 11.8305 11.8312 11.8312 12.0347 12.0347 12.1564 12.1564 12.5459 12.5459 12.6070 12.6070 12.6150 12.6150 12.6269 12.6269 12.7304 12.7304 12.7342 12.7342 12.7460 12.7460 12.7502 12.7502 12.9288 12.9288 12.9328 12.9328 13.0161 13.0161 13.0205 13.0205 13.0220 13.0220 13.0491 13.0491 13.3034 13.3034 13.3085 13.3085 13.5977 13.5977 13.6638 13.6638 13.6901 13.6901 13.7437 13.7437 13.9376 13.9376 13.9383 13.9383 14.1685 14.1685 14.2139 14.2139 14.3935 14.3935 14.3975 14.3975 14.4054 14.4054 14.7215 14.7215 14.7493 14.7493 14.7992 14.7992 15.0699 15.0699 15.0841 15.0841 15.5512 15.5512 15.5630 15.5630 15.6871 15.6871 15.6996 15.6996 16.2021 16.2021 16.2181 16.2181 16.3646 16.3646 16.3740 16.3740 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 0.9998 0.9998 0.9997 0.9997 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 14.5099 ev ! total energy = -2030.49553052 Ry Harris-Foulkes estimate = -2030.49553052 Ry estimated scf accuracy < 4.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -957.14378603 Ry hartree contribution = 543.76372295 Ry xc contribution = -251.04046723 Ry ewald contribution = -1366.07425247 Ry smearing contrib. (-TS) = -0.00074774 Ry convergence has been achieved in 18 iterations Writing output data file ScMn2.save init_run : 11.68s CPU 7.29s WALL ( 1 calls) electrons : 475.50s CPU 334.61s WALL ( 1 calls) Called by init_run: wfcinit : 10.06s CPU 6.37s WALL ( 1 calls) potinit : 0.18s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 375.38s CPU 280.73s WALL ( 18 calls) sum_band : 89.18s CPU 46.26s WALL ( 18 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.27s CPU 0.14s WALL ( 19 calls) newd : 10.48s CPU 5.65s WALL ( 19 calls) mix_rho : 0.24s CPU 0.12s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.84s CPU 0.47s WALL ( 518 calls) cegterg : 361.94s CPU 273.79s WALL ( 252 calls) Called by sum_band: sum_band:bec : 4.50s CPU 2.31s WALL ( 252 calls) addusdens : 1.28s CPU 0.89s WALL ( 18 calls) Called by *egterg: h_psi : 246.74s CPU 161.54s WALL ( 1155 calls) s_psi : 12.92s CPU 10.80s WALL ( 1155 calls) g_psi : 0.16s CPU 0.20s WALL ( 889 calls) cdiaghg : 74.02s CPU 73.56s WALL ( 1141 calls) cegterg:over : 12.36s CPU 12.25s WALL ( 889 calls) cegterg:upda : 9.47s CPU 9.16s WALL ( 889 calls) cegterg:last : 3.53s CPU 3.56s WALL ( 252 calls) cdiaghg:chol : 3.73s CPU 3.83s WALL ( 1141 calls) cdiaghg:inve : 3.01s CPU 2.99s WALL ( 1141 calls) cdiaghg:para : 6.02s CPU 6.12s WALL ( 2282 calls) Called by h_psi: h_psi:vloc : 206.17s CPU 130.15s WALL ( 1155 calls) h_psi:vnl : 39.96s CPU 30.94s WALL ( 1155 calls) add_vuspsi : 21.23s CPU 16.54s WALL ( 1155 calls) General routines calbec : 31.80s CPU 21.08s WALL ( 1407 calls) fft : 0.80s CPU 0.41s WALL ( 573 calls) ffts : 0.14s CPU 0.10s WALL ( 148 calls) fftw : 262.31s CPU 157.47s WALL ( 608692 calls) interpolate : 0.34s CPU 0.18s WALL ( 148 calls) Parallel routines fft_scatter : 133.86s CPU 88.63s WALL ( 609413 calls) PWSCF : 8m16.00s CPU 6m 6.34s WALL This run was terminated on: 17:19:21 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=