Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 16:43:10 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 file Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P renormalized file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 103 74 21 2467 1498 231 Max 104 75 22 2470 1511 234 Sum 7471 5377 1531 177773 108283 16679 bravais-lattice index = 14 lattice parameter (alat) = 20.1237 a.u. unit-cell volume = 2411.0571 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 148.00 number of Kohn-Sham states= 178 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 267.0000 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)= 20.123692 celldm(2)= 1.000000 celldm(3)= 0.341628 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 0.341628 ) 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 2.927158 ) PseudoPot. # 1 for Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1245 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad 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 1199 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 Nb 13.00 92.90640 Nb( 1.00) Te 6.00 127.60000 Te( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found ( 6 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 ) ( -0.1708142 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1708142 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.1708142 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.1708142 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -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 ) ( 0.1708142 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -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 ) ( 0.1708142 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 ) double point group C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.3658947), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7317894), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.0976842), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.4635789), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3658947), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7317894), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.0976842), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.4635789), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3658947), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7317894), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.0976842), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.4635789), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0138889 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0138889 k( 6) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3333333 0.1250000), wk = 0.1666667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.1666667 k( 9) = ( 0.0000000 0.3333333 0.3750000), wk = 0.1666667 k( 10) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0833333 k( 11) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.3333333 0.1250000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 0.3750000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0277778 Dense grid: 177773 G-vectors FFT dimensions: ( 108, 108, 36) Smooth grid: 108283 G-vectors FFT dimensions: ( 90, 90, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 384, 178) NL pseudopotentials 1.59 Mb ( 192, 544) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2469) G-vector shells 0.01 Mb ( 1158) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.17 Mb ( 384, 712) Each subspace H/S matrix 0.21 Mb ( 118, 118) Each matrix 2.96 Mb ( 544, 2, 178) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 147.98984, renormalised to 148.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 87.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.06E-04, avg # of iterations = 2.0 total cpu time spent up to now is 45.9 secs total energy = -1181.49883556 Ry Harris-Foulkes estimate = -1182.35864912 Ry estimated scf accuracy < 1.11575847 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 4.3 total cpu time spent up to now is 73.1 secs total energy = -1180.31620771 Ry Harris-Foulkes estimate = -1183.71794583 Ry estimated scf accuracy < 13.65603940 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 5.8 total cpu time spent up to now is 102.6 secs total energy = -1179.78183143 Ry Harris-Foulkes estimate = -1183.45018343 Ry estimated scf accuracy < 77.51021288 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.54E-04, avg # of iterations = 4.7 total cpu time spent up to now is 125.2 secs total energy = -1182.07339872 Ry Harris-Foulkes estimate = -1182.13851289 Ry estimated scf accuracy < 0.19036885 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-04, avg # of iterations = 3.2 total cpu time spent up to now is 144.7 secs total energy = -1182.11016372 Ry Harris-Foulkes estimate = -1182.11726507 Ry estimated scf accuracy < 0.01687402 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 4.6 total cpu time spent up to now is 167.6 secs total energy = -1182.15438435 Ry Harris-Foulkes estimate = -1182.15952721 Ry estimated scf accuracy < 0.13057333 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.4 total cpu time spent up to now is 182.3 secs total energy = -1182.15044436 Ry Harris-Foulkes estimate = -1182.15495334 Ry estimated scf accuracy < 0.09274041 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.1 total cpu time spent up to now is 197.4 secs total energy = -1182.14810021 Ry Harris-Foulkes estimate = -1182.15094404 Ry estimated scf accuracy < 0.06036599 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 211.7 secs total energy = -1182.14541560 Ry Harris-Foulkes estimate = -1182.14840877 Ry estimated scf accuracy < 0.04027765 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 2.1 total cpu time spent up to now is 226.9 secs total energy = -1182.14506965 Ry Harris-Foulkes estimate = -1182.14580238 Ry estimated scf accuracy < 0.02205107 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 241.1 secs total energy = -1182.14348638 Ry Harris-Foulkes estimate = -1182.14513434 Ry estimated scf accuracy < 0.01733255 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-05, avg # of iterations = 1.4 total cpu time spent up to now is 257.1 secs total energy = -1182.14164259 Ry Harris-Foulkes estimate = -1182.14373574 Ry estimated scf accuracy < 0.00782737 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-06, avg # of iterations = 4.3 total cpu time spent up to now is 275.7 secs total energy = -1182.14277298 Ry Harris-Foulkes estimate = -1182.14279409 Ry estimated scf accuracy < 0.00020003 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-07, avg # of iterations = 4.4 total cpu time spent up to now is 294.5 secs total energy = -1182.14278399 Ry Harris-Foulkes estimate = -1182.14279997 Ry estimated scf accuracy < 0.00006949 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-08, avg # of iterations = 2.6 total cpu time spent up to now is 311.0 secs total energy = -1182.14279248 Ry Harris-Foulkes estimate = -1182.14279274 Ry estimated scf accuracy < 0.00000047 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 4.9 total cpu time spent up to now is 336.0 secs total energy = -1182.14279219 Ry Harris-Foulkes estimate = -1182.14279351 Ry estimated scf accuracy < 0.00000500 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 4.5 total cpu time spent up to now is 357.6 secs total energy = -1182.14279293 Ry Harris-Foulkes estimate = -1182.14279300 Ry estimated scf accuracy < 0.00000048 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 1.5 total cpu time spent up to now is 372.6 secs total energy = -1182.14279294 Ry Harris-Foulkes estimate = -1182.14279295 Ry estimated scf accuracy < 0.00000005 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-11, avg # of iterations = 4.1 total cpu time spent up to now is 394.9 secs total energy = -1182.14279295 Ry Harris-Foulkes estimate = -1182.14279295 Ry estimated scf accuracy < 0.00000003 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-11, avg # of iterations = 2.3 total cpu time spent up to now is 411.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13563 PWs) bands (ev): -43.4508 -43.4508 -43.4474 -43.4474 -43.4474 -43.4474 -43.4099 -43.4099 -43.4068 -43.4068 -43.4068 -43.4068 -21.0695 -21.0695 -21.0664 -21.0664 -21.0535 -21.0535 -20.9777 -20.9777 -20.9742 -20.9742 -20.9570 -20.9570 -19.0548 -19.0548 -19.0388 -19.0388 -19.0219 -19.0219 -18.9632 -18.9632 -18.9421 -18.9421 -18.9212 -18.9212 -18.9160 -18.9160 -18.9056 -18.9056 -18.9049 -18.9049 -18.7805 -18.7805 -18.7692 -18.7692 -18.7643 -18.7643 -1.8013 -1.8013 -1.1489 -1.1489 -0.3544 -0.3544 -0.3424 -0.3424 -0.1919 -0.1919 -0.1845 -0.1845 -0.1119 -0.1119 0.2885 0.2885 4.9326 4.9326 5.8950 5.8950 6.0406 6.0406 6.1140 6.1140 6.1941 6.1941 6.4764 6.4764 6.6822 6.6822 6.7684 6.7684 6.8432 6.8432 6.8747 6.8747 6.9590 6.9590 6.9840 6.9840 7.2858 7.2858 8.0950 8.0950 8.3697 8.3697 8.6997 8.6997 8.7969 8.7969 8.8428 8.8428 9.0135 9.0135 9.3486 9.3486 9.3584 9.3584 9.6692 9.6692 9.6986 9.6986 9.7739 9.7739 9.8002 9.8002 9.8678 9.8678 9.8800 9.8800 9.9393 9.9393 10.0211 10.0211 10.0671 10.0671 10.2858 10.2858 10.3697 10.3697 10.6094 10.6094 10.8011 10.8011 10.8240 10.8240 10.8702 10.8702 11.0613 11.0613 11.3828 11.3828 11.3943 11.3943 11.5166 11.5166 11.5809 11.5809 11.5963 11.5963 11.6156 11.6156 11.6434 11.6434 12.2933 12.2933 12.3748 12.3748 12.4895 12.4895 12.5201 12.5201 12.6833 12.6833 12.9533 12.9533 13.0383 13.0383 13.0659 13.0659 13.6841 13.6841 13.6942 13.6942 13.7047 13.7047 14.0384 14.0384 14.0859 14.0859 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 0.9998 0.9998 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3659 ( 13587 PWs) bands (ev): -43.4484 -43.4484 -43.4450 -43.4450 -43.4450 -43.4450 -43.4108 -43.4108 -43.4076 -43.4076 -43.4076 -43.4076 -21.0691 -21.0691 -21.0661 -21.0661 -21.0536 -21.0536 -20.9842 -20.9842 -20.9808 -20.9808 -20.9644 -20.9644 -19.0566 -19.0566 -19.0418 -19.0418 -19.0258 -19.0258 -18.9713 -18.9713 -18.9537 -18.9537 -18.9347 -18.9347 -18.9134 -18.9134 -18.8990 -18.8990 -18.8984 -18.8984 -18.7898 -18.7898 -18.7760 -18.7760 -18.7724 -18.7724 -1.6417 -1.6417 -1.0582 -1.0582 -0.2560 -0.2560 -0.2446 -0.2446 -0.0880 -0.0880 -0.0826 -0.0826 -0.0815 -0.0815 0.3578 0.3578 5.1823 5.1823 6.0160 6.0160 6.1467 6.1467 6.1975 6.1975 6.2910 6.2910 6.4884 6.4884 6.7205 6.7205 6.8636 6.8636 6.9506 6.9506 6.9906 6.9906 7.0131 7.0131 7.0410 7.0410 7.3048 7.3048 7.7815 7.7815 7.7856 7.7856 8.6927 8.6927 8.7064 8.7064 8.7557 8.7557 8.8827 8.8827 9.1957 9.1957 9.2250 9.2250 9.2875 9.2875 9.3178 9.3178 9.3937 9.3937 9.5810 9.5810 9.7326 9.7326 9.7789 9.7789 9.8162 9.8162 9.8865 9.8865 10.0247 10.0247 10.2262 10.2262 10.2725 10.2725 10.6006 10.6006 10.6627 10.6627 10.7383 10.7383 10.8361 10.8361 10.8955 10.8955 11.0470 11.0470 11.1723 11.1723 11.2154 11.2154 11.5295 11.5295 11.6516 11.6516 11.8201 11.8201 11.8387 11.8387 12.3894 12.3894 12.4835 12.4835 12.6832 12.6832 12.7248 12.7248 12.7610 12.7610 12.9707 12.9707 12.9862 12.9862 13.2611 13.2611 13.2873 13.2873 13.5387 13.5387 13.6044 13.6044 13.8291 13.8291 13.8631 13.8631 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9975 0.9975 0.0017 0.0017 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 k = 0.0000 0.0000 0.7318 ( 13575 PWs) bands (ev): -43.4420 -43.4420 -43.4383 -43.4383 -43.4383 -43.4383 -43.4131 -43.4131 -43.4099 -43.4099 -43.4099 -43.4099 -21.0669 -21.0669 -21.0641 -21.0641 -21.0525 -21.0525 -21.0018 -21.0018 -20.9986 -20.9986 -20.9841 -20.9841 -19.0610 -19.0610 -19.0490 -19.0490 -19.0342 -19.0342 -18.9923 -18.9923 -18.9786 -18.9786 -18.9634 -18.9634 -18.9042 -18.9042 -18.8874 -18.8874 -18.8844 -18.8844 -18.8112 -18.8112 -18.7928 -18.7928 -18.7924 -18.7924 -1.1955 -1.1955 -0.8210 -0.8210 -0.0186 -0.0186 0.0084 0.0084 0.0184 0.0184 0.1781 0.1781 0.1819 0.1819 0.5196 0.5196 5.8294 5.8294 6.0742 6.0742 6.2167 6.2167 6.2668 6.2668 6.2941 6.2941 6.3886 6.3886 6.4344 6.4344 7.0956 7.0956 7.1873 7.1873 7.1929 7.1929 7.2539 7.2539 7.2963 7.2963 7.3839 7.3839 7.3896 7.3896 7.4993 7.4993 8.3411 8.3411 8.4674 8.4674 8.5267 8.5267 8.5679 8.5679 8.6036 8.6036 8.6760 8.6760 8.9171 8.9171 9.0196 9.0196 9.0232 9.0232 9.0752 9.0752 9.2738 9.2738 9.2939 9.2939 9.4483 9.4483 9.5537 9.5537 9.8827 9.8827 9.9510 9.9510 10.0935 10.0935 10.3050 10.3050 10.3992 10.3992 10.5480 10.5480 10.5497 10.5497 10.6397 10.6397 10.6603 10.6603 10.6936 10.6936 10.7552 10.7552 11.9156 11.9156 11.9602 11.9602 12.0631 12.0631 12.0938 12.0938 12.5268 12.5268 12.5892 12.5892 12.6510 12.6510 12.9656 12.9656 12.9837 12.9837 12.9843 12.9843 13.0513 13.0513 13.1242 13.1242 13.5433 13.5433 13.6299 13.6299 13.7032 13.7032 13.7684 13.7684 14.0671 14.0671 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0977 ( 13521 PWs) bands (ev): -43.4332 -43.4332 -43.4296 -43.4296 -43.4296 -43.4296 -43.4175 -43.4175 -43.4142 -43.4142 -43.4142 -43.4142 -21.0600 -21.0600 -21.0573 -21.0573 -21.0464 -21.0464 -21.0247 -21.0247 -21.0218 -21.0218 -21.0093 -21.0093 -19.0623 -19.0623 -19.0533 -19.0533 -19.0372 -19.0372 -19.0188 -19.0188 -19.0084 -19.0084 -18.9978 -18.9978 -18.8864 -18.8864 -18.8703 -18.8703 -18.8637 -18.8637 -18.8348 -18.8348 -18.8170 -18.8170 -18.8146 -18.8146 -0.6013 -0.6013 -0.5332 -0.5332 0.0512 0.0512 0.3353 0.3353 0.3421 0.3421 0.4594 0.4594 0.4600 0.4600 0.5919 0.5919 5.2891 5.2891 5.5717 5.5717 5.9414 5.9414 6.0166 6.0166 6.3354 6.3354 6.3417 6.3417 6.9757 6.9757 7.1812 7.1812 7.2070 7.2070 7.2233 7.2233 7.3327 7.3327 7.4916 7.4916 7.5300 7.5300 7.8379 7.8379 7.9638 7.9638 8.0143 8.0143 8.1166 8.1166 8.3835 8.3835 8.4129 8.4129 8.4241 8.4241 8.5777 8.5777 8.7243 8.7243 8.7423 8.7423 8.7474 8.7474 8.8420 8.8420 8.8718 8.8718 8.9734 8.9734 9.4877 9.4877 9.5283 9.5283 9.6303 9.6303 9.6459 9.6459 9.7742 9.7742 9.8118 9.8118 9.9176 9.9176 10.2614 10.2614 10.2686 10.2686 10.3117 10.3117 10.3229 10.3229 10.3702 10.3702 10.6866 10.6866 11.8096 11.8096 12.3557 12.3557 12.3605 12.3605 12.3718 12.3718 12.4584 12.4584 12.4857 12.4857 12.6306 12.6306 12.9141 12.9141 13.2126 13.2126 13.2563 13.2563 13.2606 13.2606 13.2892 13.2892 13.3445 13.3445 13.6454 13.6454 13.8511 13.8511 13.9079 13.9079 14.3401 14.3401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0036 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.4636 ( 13504 PWs) bands (ev): -43.4244 -43.4244 -43.4244 -43.4244 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -21.0458 -21.0458 -21.0458 -21.0458 -21.0430 -21.0430 -21.0430 -21.0430 -21.0319 -21.0319 -21.0319 -21.0319 -19.0554 -19.0554 -19.0554 -19.0554 -19.0296 -19.0296 -19.0296 -19.0296 -19.0254 -19.0254 -19.0254 -19.0254 -18.8649 -18.8649 -18.8649 -18.8649 -18.8410 -18.8410 -18.8410 -18.8410 -18.8391 -18.8391 -18.8391 -18.8391 -0.3449 -0.3449 -0.3449 -0.3449 0.3278 0.3278 0.3278 0.3278 0.5381 0.5381 0.5381 0.5381 0.5419 0.5419 0.5419 0.5419 5.1110 5.1110 5.1110 5.1110 5.9681 5.9681 5.9681 5.9681 6.0079 6.0079 6.0079 6.0079 7.0177 7.0177 7.0177 7.0177 7.3216 7.3216 7.3216 7.3216 7.3465 7.3465 7.3465 7.3465 8.1814 8.1814 8.1814 8.1814 8.2472 8.2472 8.2472 8.2472 8.4800 8.4800 8.4800 8.4800 8.5040 8.5040 8.5040 8.5040 8.6373 8.6373 8.6373 8.6373 8.6827 8.6827 8.6827 8.6827 8.7048 8.7048 8.7048 8.7048 8.9969 8.9969 8.9969 8.9969 9.0376 9.0376 9.0376 9.0376 9.6572 9.6572 9.6572 9.6572 9.7864 9.7864 9.7864 9.7864 10.1060 10.1060 10.1060 10.1060 10.1431 10.1431 10.1431 10.1431 10.6372 10.6372 10.6372 10.6372 11.6180 11.6180 11.6180 11.6180 12.4525 12.4525 12.4525 12.4525 12.4632 12.4632 12.4632 12.4632 13.0594 13.0594 13.0594 13.0594 13.3863 13.3863 13.3863 13.3863 13.4062 13.4062 13.4062 13.4062 13.5802 13.5802 13.5802 13.5802 14.1736 14.1736 14.1736 14.1736 14.1914 14.1914 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13562 PWs) bands (ev): -43.4501 -43.4501 -43.4481 -43.4481 -43.4474 -43.4474 -43.4092 -43.4092 -43.4076 -43.4076 -43.4068 -43.4068 -21.0683 -21.0683 -21.0651 -21.0651 -21.0571 -21.0571 -20.9762 -20.9762 -20.9711 -20.9711 -20.9606 -20.9606 -19.0512 -19.0512 -19.0400 -19.0400 -19.0282 -19.0282 -18.9551 -18.9551 -18.9412 -18.9412 -18.9279 -18.9279 -18.9129 -18.9129 -18.9069 -18.9069 -18.9051 -18.9051 -18.7776 -18.7776 -18.7704 -18.7704 -18.7661 -18.7661 -1.6854 -1.6854 -1.3217 -1.3217 -0.5295 -0.5295 -0.4801 -0.4801 -0.1055 -0.1055 0.0047 0.0047 0.0793 0.0793 0.2488 0.2488 4.8998 4.8998 5.4154 5.4154 5.5303 5.5303 6.0090 6.0090 6.3486 6.3486 6.5477 6.5477 6.7782 6.7782 6.8656 6.8656 6.9523 6.9523 7.2064 7.2064 7.3144 7.3144 7.4715 7.4715 7.8277 7.8277 8.1220 8.1220 8.2525 8.2525 8.3852 8.3852 8.6657 8.6657 8.8756 8.8756 8.9841 8.9841 9.0784 9.0784 9.3249 9.3249 9.4161 9.4161 9.5412 9.5412 9.6639 9.6639 9.7041 9.7041 9.8319 9.8319 9.8937 9.8937 9.9806 9.9806 10.0303 10.0303 10.0633 10.0633 10.2684 10.2684 10.3060 10.3060 10.4113 10.4113 10.5209 10.5209 10.7753 10.7753 10.9166 10.9166 11.3192 11.3192 11.3518 11.3518 11.3826 11.3826 11.4292 11.4292 11.5095 11.5095 11.5173 11.5173 11.6448 11.6448 11.8348 11.8348 12.1104 12.1104 12.2123 12.2123 12.4513 12.4513 12.8748 12.8748 12.9623 12.9623 13.0678 13.0678 13.1481 13.1481 13.3807 13.3807 13.6347 13.6347 13.7546 13.7546 13.8422 13.8422 13.9405 13.9405 14.1450 14.1450 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 0.9985 0.9985 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 k = 0.0000 0.3849 0.3659 ( 13549 PWs) bands (ev): -43.4477 -43.4477 -43.4456 -43.4456 -43.4449 -43.4449 -43.4100 -43.4100 -43.4082 -43.4082 -43.4074 -43.4074 -21.0680 -21.0680 -21.0648 -21.0648 -21.0571 -21.0571 -20.9827 -20.9827 -20.9779 -20.9779 -20.9678 -20.9678 -19.0534 -19.0534 -19.0439 -19.0439 -19.0296 -19.0296 -18.9656 -18.9656 -18.9556 -18.9556 -18.9354 -18.9354 -18.9114 -18.9114 -18.9037 -18.9037 -18.8961 -18.8961 -18.7867 -18.7867 -18.7782 -18.7782 -18.7732 -18.7732 -1.5340 -1.5340 -1.2055 -1.2055 -0.4322 -0.4322 -0.3697 -0.3697 -0.0612 -0.0612 0.0892 0.0892 0.1434 0.1434 0.3209 0.3209 5.1490 5.1490 5.5913 5.5913 5.6982 5.6982 6.1286 6.1286 6.4238 6.4238 6.6058 6.6058 6.8889 6.8889 6.9416 6.9416 6.9844 6.9844 7.1679 7.1679 7.3327 7.3327 7.4507 7.4507 7.6273 7.6273 7.7855 7.7855 7.9442 7.9442 8.4164 8.4164 8.4810 8.4810 8.7626 8.7626 8.8140 8.8140 9.0084 9.0084 9.1111 9.1111 9.1626 9.1626 9.3006 9.3006 9.3568 9.3568 9.4471 9.4471 9.5129 9.5129 9.6472 9.6472 9.8647 9.8647 9.9999 9.9999 10.0572 10.0572 10.2110 10.2110 10.2856 10.2856 10.4996 10.4996 10.5980 10.5980 10.8564 10.8564 10.9385 10.9385 11.0545 11.0545 11.1388 11.1388 11.1591 11.1591 11.2335 11.2335 11.3087 11.3087 11.5447 11.5447 11.6672 11.6672 11.8236 11.8236 12.2101 12.2101 12.3903 12.3903 12.6389 12.6389 12.9388 12.9388 13.0171 13.0171 13.1532 13.1532 13.2911 13.2911 13.3468 13.3468 13.5104 13.5104 13.5854 13.5854 13.6906 13.6906 13.7940 13.7940 14.0277 14.0277 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 0.9922 0.9922 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 k = 0.0000 0.3849 0.7318 ( 13552 PWs) bands (ev): -43.4413 -43.4413 -43.4391 -43.4391 -43.4383 -43.4383 -43.4123 -43.4123 -43.4105 -43.4105 -43.4098 -43.4098 -21.0659 -21.0659 -21.0629 -21.0629 -21.0558 -21.0558 -21.0004 -21.0004 -20.9960 -20.9960 -20.9870 -20.9870 -19.0585 -19.0585 -19.0516 -19.0516 -19.0348 -19.0348 -18.9896 -18.9896 -18.9819 -18.9819 -18.9626 -18.9626 -18.9016 -18.9016 -18.8924 -18.8924 -18.8817 -18.8817 -18.8078 -18.8078 -18.7979 -18.7979 -18.7905 -18.7905 -1.1163 -1.1163 -0.9011 -0.9011 -0.1717 -0.1717 -0.0738 -0.0738 0.0456 0.0456 0.2972 0.2972 0.3170 0.3170 0.4910 0.4910 5.8164 5.8164 6.0006 6.0006 6.1134 6.1134 6.2587 6.2587 6.3125 6.3125 6.4375 6.4375 6.5138 6.5138 6.9881 6.9881 7.0738 7.0738 7.1992 7.1992 7.2772 7.2772 7.3639 7.3639 7.4743 7.4743 7.5415 7.5415 7.6873 7.6873 8.1925 8.1925 8.2470 8.2470 8.4004 8.4004 8.4916 8.4916 8.5445 8.5445 8.6757 8.6757 8.8297 8.8297 9.0082 9.0082 9.1151 9.1151 9.1981 9.1981 9.3177 9.3177 9.4394 9.4394 9.4875 9.4875 9.6780 9.6780 9.8914 9.8914 10.0421 10.0421 10.1093 10.1093 10.3206 10.3206 10.3965 10.3965 10.4289 10.4289 10.4606 10.4606 10.6334 10.6334 10.7021 10.7021 10.7248 10.7248 11.0445 11.0445 11.5551 11.5551 11.7281 11.7281 11.7980 11.7980 12.0267 12.0267 12.4061 12.4061 12.6075 12.6075 12.8067 12.8067 13.0169 13.0169 13.0539 13.0539 13.2426 13.2426 13.2880 13.2880 13.4915 13.4915 13.5701 13.5701 13.6268 13.6268 13.7481 13.7481 13.8400 13.8400 14.0377 14.0377 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5894 0.5894 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0977 ( 13524 PWs) bands (ev): -43.4326 -43.4326 -43.4305 -43.4305 -43.4295 -43.4295 -43.4167 -43.4167 -43.4148 -43.4148 -43.4142 -43.4142 -21.0591 -21.0591 -21.0563 -21.0563 -21.0499 -21.0499 -21.0234 -21.0234 -21.0192 -21.0192 -21.0116 -21.0116 -19.0601 -19.0601 -19.0548 -19.0548 -19.0368 -19.0368 -19.0181 -19.0181 -19.0120 -19.0120 -18.9967 -18.9967 -18.8835 -18.8835 -18.8743 -18.8743 -18.8620 -18.8620 -18.8317 -18.8317 -18.8222 -18.8222 -18.8125 -18.8125 -0.5823 -0.5823 -0.5441 -0.5441 0.0999 0.0999 0.2364 0.2364 0.2975 0.2975 0.4662 0.4662 0.5224 0.5224 0.6055 0.6055 5.3014 5.3014 5.4841 5.4841 5.9966 5.9966 6.1789 6.1789 6.3775 6.3775 6.5047 6.5047 6.8710 6.8710 7.0038 7.0038 7.0632 7.0632 7.2216 7.2216 7.3520 7.3520 7.4853 7.4853 7.6309 7.6309 7.7560 7.7560 7.8484 7.8484 8.0103 8.0103 8.0801 8.0801 8.2179 8.2179 8.2737 8.2737 8.4793 8.4793 8.5631 8.5631 8.6893 8.6893 8.7445 8.7445 8.8720 8.8720 8.9860 8.9860 9.0745 9.0745 9.1526 9.1526 9.4618 9.4618 9.5450 9.5450 9.6188 9.6188 9.6625 9.6625 9.7456 9.7456 9.8061 9.8061 9.9206 9.9206 10.1312 10.1312 10.1847 10.1847 10.3255 10.3255 10.4020 10.4020 10.4248 10.4248 10.8745 10.8745 11.3728 11.3728 12.0329 12.0329 12.2482 12.2482 12.3358 12.3358 12.3926 12.3926 12.5764 12.5764 12.8851 12.8851 13.1310 13.1310 13.2177 13.2177 13.3243 13.3243 13.3760 13.3760 13.4666 13.4666 13.5721 13.5721 13.6999 13.6999 13.9023 13.9023 13.9548 13.9548 14.2069 14.2069 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.4636 ( 13514 PWs) bands (ev): -43.4245 -43.4245 -43.4245 -43.4245 -43.4211 -43.4211 -43.4211 -43.4211 -43.4210 -43.4210 -43.4210 -43.4210 -21.0458 -21.0458 -21.0458 -21.0458 -21.0429 -21.0429 -21.0429 -21.0429 -21.0320 -21.0320 -21.0320 -21.0320 -19.0535 -19.0535 -19.0535 -19.0535 -19.0335 -19.0335 -19.0334 -19.0334 -19.0238 -19.0238 -19.0238 -19.0238 -18.8620 -18.8620 -18.8620 -18.8620 -18.8470 -18.8470 -18.8470 -18.8470 -18.8356 -18.8356 -18.8356 -18.8356 -0.3441 -0.3441 -0.3441 -0.3441 0.3316 0.3316 0.3316 0.3316 0.5268 0.5268 0.5268 0.5268 0.5486 0.5486 0.5486 0.5486 5.0002 5.0002 5.0002 5.0002 5.9901 5.9901 5.9927 5.9927 6.2364 6.2364 6.2393 6.2393 6.8712 6.8712 6.8813 6.8813 7.3467 7.3467 7.3961 7.3961 7.5839 7.5839 7.6416 7.6416 8.0188 8.0188 8.0521 8.0521 8.1292 8.1292 8.1502 8.1502 8.2891 8.2891 8.3626 8.3626 8.4220 8.4220 8.4554 8.4554 8.5250 8.5250 8.5561 8.5561 8.6610 8.6610 8.6619 8.6619 8.7723 8.7723 8.8406 8.8406 9.0175 9.0175 9.0542 9.0542 9.1168 9.1168 9.1174 9.1174 9.5562 9.5562 9.5729 9.5729 9.7259 9.7259 9.7331 9.7331 10.1341 10.1341 10.1341 10.1341 10.2146 10.2146 10.2192 10.2192 10.7936 10.7936 10.7972 10.7972 11.3097 11.3097 11.3153 11.3153 12.4462 12.4462 12.4488 12.4488 12.5687 12.5687 12.5721 12.5721 13.2085 13.2085 13.2101 13.2101 13.4676 13.4676 13.4752 13.4752 13.4933 13.4933 13.5005 13.5005 13.6409 13.6409 13.6449 13.6449 13.9874 13.9874 13.9900 13.9900 14.2705 14.2724 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 k = 0.3333 0.5774-0.0000 ( 13590 PWs) bands (ev): -43.4491 -43.4491 -43.4491 -43.4491 -43.4475 -43.4475 -43.4085 -43.4085 -43.4085 -43.4085 -43.4068 -43.4068 -21.0680 -21.0680 -21.0624 -21.0624 -21.0606 -21.0606 -20.9759 -20.9759 -20.9664 -20.9664 -20.9650 -20.9650 -19.0479 -19.0479 -19.0420 -19.0420 -19.0312 -19.0312 -18.9508 -18.9508 -18.9387 -18.9387 -18.9332 -18.9332 -18.9115 -18.9115 -18.9082 -18.9082 -18.9049 -18.9049 -18.7751 -18.7751 -18.7721 -18.7721 -18.7670 -18.7670 -1.5147 -1.5147 -1.5125 -1.5125 -0.6918 -0.6918 -0.2633 -0.2633 -0.2629 -0.2629 0.1354 0.1354 0.1410 0.1410 0.2084 0.2084 4.8604 4.8604 5.2403 5.2403 5.6670 5.6670 5.7508 5.7508 6.1083 6.1083 6.7738 6.7738 6.8643 6.8643 6.8990 6.8990 6.9409 6.9409 7.4766 7.4766 7.6588 7.6588 7.8210 7.8210 7.8351 7.8351 8.1216 8.1216 8.1771 8.1771 8.2955 8.2955 8.3226 8.3226 8.8623 8.8623 9.0692 9.0692 9.1583 9.1583 9.1974 9.1974 9.3303 9.3303 9.4111 9.4111 9.7047 9.7047 9.8204 9.8204 9.8216 9.8216 9.8431 9.8431 9.9116 9.9116 9.9447 9.9447 10.0596 10.0596 10.0678 10.0678 10.2695 10.2695 10.3348 10.3348 10.4983 10.4983 10.5223 10.5223 11.2093 11.2093 11.2125 11.2125 11.3177 11.3177 11.3823 11.3823 11.5166 11.5166 11.5364 11.5364 11.6069 11.6069 11.6381 11.6381 11.7465 11.7465 12.1315 12.1315 12.1673 12.1673 12.5554 12.5554 12.6505 12.6505 13.0354 13.0354 13.0392 13.0392 13.6082 13.6082 13.6341 13.6341 13.6657 13.6657 13.7583 13.7583 13.7837 13.7837 14.1633 14.1633 14.1714 14.1714 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9991 0.9991 0.2718 0.2718 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3659 ( 13560 PWs) bands (ev): -43.4467 -43.4467 -43.4467 -43.4467 -43.4450 -43.4450 -43.4091 -43.4091 -43.4091 -43.4091 -43.4075 -43.4075 -21.0677 -21.0677 -21.0623 -21.0623 -21.0605 -21.0605 -20.9825 -20.9825 -20.9734 -20.9734 -20.9720 -20.9720 -19.0500 -19.0500 -19.0468 -19.0468 -19.0312 -19.0312 -18.9616 -18.9616 -18.9578 -18.9578 -18.9357 -18.9357 -18.9091 -18.9091 -18.9067 -18.9067 -18.8957 -18.8957 -18.7839 -18.7839 -18.7807 -18.7807 -18.7735 -18.7735 -1.3777 -1.3777 -1.3758 -1.3758 -0.5746 -0.5746 -0.1908 -0.1908 -0.1899 -0.1899 0.1963 0.1963 0.2024 0.2024 0.2840 0.2840 5.1021 5.1021 5.4502 5.4502 5.8195 5.8195 5.8991 5.8991 6.2258 6.2258 6.8879 6.8879 6.8937 6.8937 6.9736 6.9736 6.9818 6.9818 7.3286 7.3286 7.5730 7.5730 7.6156 7.6156 7.6601 7.6601 7.9312 7.9312 7.9471 7.9471 8.2414 8.2414 8.3351 8.3351 8.7422 8.7422 8.8966 8.8966 8.9669 8.9669 9.0680 9.0680 9.1871 9.1871 9.1927 9.1927 9.3033 9.3033 9.3118 9.3118 9.3985 9.3985 9.5027 9.5027 9.9498 9.9498 9.9796 9.9796 10.1415 10.1415 10.1687 10.1687 10.3007 10.3007 10.4541 10.4541 10.6552 10.6552 10.6960 10.6960 11.0422 11.0422 11.1070 11.1070 11.1397 11.1397 11.2769 11.2769 11.2976 11.2976 11.3679 11.3679 11.4419 11.4419 11.4619 11.4619 11.8532 11.8532 12.3022 12.3022 12.3087 12.3087 12.3612 12.3612 12.9092 12.9092 13.1655 13.1655 13.1815 13.1815 13.4526 13.4526 13.4676 13.4676 13.6776 13.6776 13.6976 13.6976 13.8176 13.8176 13.9102 13.9102 14.1951 14.1951 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0001 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 k = 0.3333 0.5774 0.7318 ( 13524 PWs) bands (ev): -43.4402 -43.4402 -43.4402 -43.4402 -43.4382 -43.4382 -43.4112 -43.4112 -43.4112 -43.4112 -43.4098 -43.4098 -21.0655 -21.0655 -21.0606 -21.0606 -21.0588 -21.0588 -21.0002 -21.0002 -20.9919 -20.9919 -20.9907 -20.9907 -19.0551 -19.0551 -19.0550 -19.0550 -19.0350 -19.0350 -18.9861 -18.9861 -18.9855 -18.9855 -18.9622 -18.9622 -18.8991 -18.8991 -18.8955 -18.8955 -18.8810 -18.8810 -18.8045 -18.8045 -18.8013 -18.8013 -18.7903 -18.7903 -1.0085 -1.0085 -1.0074 -1.0074 -0.2533 -0.2533 -0.0082 -0.0082 -0.0067 -0.0067 0.3547 0.3547 0.3612 0.3612 0.4644 0.4644 5.7582 5.7582 6.0383 6.0383 6.1124 6.1124 6.2196 6.2196 6.3149 6.3149 6.4552 6.4552 6.5157 6.5157 6.9785 6.9785 7.1347 7.1347 7.1947 7.1947 7.2503 7.2503 7.3007 7.3007 7.5716 7.5716 7.6288 7.6288 7.6818 7.6818 8.0568 8.0568 8.3097 8.3097 8.3271 8.3271 8.4892 8.4892 8.5349 8.5349 8.5482 8.5482 8.8464 8.8464 8.9400 8.9400 9.2141 9.2141 9.2547 9.2547 9.3831 9.3831 9.4532 9.4532 9.5378 9.5378 9.7070 9.7070 9.9095 9.9095 10.0238 10.0238 10.1269 10.1269 10.3322 10.3322 10.3443 10.3443 10.4305 10.4305 10.5048 10.5048 10.5401 10.5401 10.6462 10.6462 10.8254 10.8254 11.3082 11.3082 11.3242 11.3242 11.6985 11.6985 11.7238 11.7238 11.9136 11.9136 12.3246 12.3246 12.6410 12.6410 12.6949 12.6949 13.0779 13.0779 13.2137 13.2137 13.2506 13.2506 13.3924 13.3924 13.4079 13.4079 13.5736 13.5736 13.8384 13.8384 13.8511 13.8511 13.8745 13.8745 14.1994 14.1994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9267 0.9267 0.6646 0.6646 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0977 ( 13527 PWs) bands (ev): -43.4316 -43.4316 -43.4316 -43.4316 -43.4296 -43.4296 -43.4157 -43.4157 -43.4157 -43.4157 -43.4142 -43.4142 -21.0587 -21.0587 -21.0546 -21.0546 -21.0527 -21.0527 -21.0232 -21.0232 -21.0156 -21.0156 -21.0146 -21.0146 -19.0580 -19.0580 -19.0565 -19.0565 -19.0367 -19.0367 -19.0159 -19.0159 -19.0156 -19.0156 -18.9962 -18.9962 -18.8806 -18.8806 -18.8776 -18.8776 -18.8612 -18.8612 -18.8287 -18.8287 -18.8257 -18.8257 -18.8120 -18.8120 -0.5613 -0.5613 -0.5611 -0.5611 0.1722 0.1722 0.2051 0.2051 0.2063 0.2063 0.5134 0.5134 0.5187 0.5187 0.6062 0.6062 5.3718 5.3718 5.3777 5.3777 6.0151 6.0151 6.3467 6.3467 6.4390 6.4390 6.4975 6.4975 6.7531 6.7531 6.9628 6.9628 6.9928 6.9928 7.2040 7.2040 7.4430 7.4430 7.4733 7.4733 7.5710 7.5710 7.7557 7.7557 7.7989 7.7989 8.0263 8.0263 8.1436 8.1436 8.1885 8.1885 8.2582 8.2582 8.3570 8.3570 8.4467 8.4467 8.7552 8.7552 8.7601 8.7601 8.9611 8.9611 8.9726 8.9726 9.0953 9.0953 9.3932 9.3932 9.4033 9.4033 9.5305 9.5305 9.6147 9.6147 9.6456 9.6456 9.7239 9.7239 9.8099 9.8099 9.9154 9.9154 10.1417 10.1417 10.2256 10.2256 10.2505 10.2505 10.3981 10.3981 10.4530 10.4530 11.0893 11.0893 11.1015 11.1015 11.9589 11.9589 12.2625 12.2625 12.2771 12.2771 12.3416 12.3416 12.5264 12.5264 13.0913 13.0913 13.1268 13.1268 13.2976 13.2976 13.3055 13.3055 13.4381 13.4381 13.4906 13.4906 13.5066 13.5066 13.8537 13.8537 13.9064 13.9064 13.9301 13.9301 14.3174 14.3174 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.4636 ( 13518 PWs) bands (ev): -43.4246 -43.4246 -43.4246 -43.4246 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -43.4210 -21.0459 -21.0459 -21.0457 -21.0457 -21.0431 -21.0431 -21.0428 -21.0428 -21.0320 -21.0320 -21.0320 -21.0320 -19.0536 -19.0536 -19.0508 -19.0508 -19.0353 -19.0353 -19.0352 -19.0352 -19.0253 -19.0253 -19.0215 -19.0215 -18.8600 -18.8600 -18.8599 -18.8599 -18.8527 -18.8527 -18.8450 -18.8450 -18.8390 -18.8390 -18.8324 -18.8324 -0.3438 -0.3438 -0.3436 -0.3436 0.3342 0.3342 0.3344 0.3344 0.5172 0.5172 0.5193 0.5193 0.5530 0.5530 0.5551 0.5551 4.9497 4.9497 4.9583 4.9583 5.9704 5.9704 6.0818 6.0818 6.2994 6.2994 6.4202 6.4202 6.7516 6.7516 6.7643 6.7643 7.4164 7.4164 7.5259 7.5259 7.7212 7.7212 7.8661 7.8661 7.8862 7.8862 7.9112 7.9112 8.0315 8.0315 8.0474 8.0474 8.2003 8.2003 8.2866 8.2866 8.2989 8.2989 8.3710 8.3710 8.5564 8.5564 8.5768 8.5768 8.7965 8.7965 8.8315 8.8315 8.8493 8.8493 8.8960 8.8960 8.9232 8.9232 9.0037 9.0037 9.0306 9.0306 9.0763 9.0763 9.4909 9.4909 9.5481 9.5481 9.6782 9.6782 9.7190 9.7190 10.1434 10.1434 10.1777 10.1777 10.2057 10.2057 10.2768 10.2768 10.9789 10.9789 10.9944 10.9944 11.0861 11.0861 11.1037 11.1037 12.4804 12.4804 12.4995 12.4995 12.5272 12.5272 12.5733 12.5733 13.3003 13.3003 13.3178 13.3178 13.4444 13.4444 13.4547 13.4547 13.5858 13.5858 13.5862 13.5862 13.6424 13.6424 13.6797 13.6797 13.9330 13.9330 13.9568 13.9568 14.3268 14.3268 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 the Fermi energy is 11.7331 ev ! total energy = -1182.14279295 Ry Harris-Foulkes estimate = -1182.14279295 Ry estimated scf accuracy < 6.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -394.11683114 Ry hartree contribution = 283.90202743 Ry xc contribution = -334.75291672 Ry ewald contribution = -737.17467264 Ry smearing contrib. (-TS) = -0.00039989 Ry convergence has been achieved in 20 iterations Writing output data file Nb3CuTe4.save init_run : 8.76s CPU 8.91s WALL ( 1 calls) electrons : 394.34s CPU 397.07s WALL ( 1 calls) Called by init_run: wfcinit : 8.12s CPU 8.20s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 336.65s CPU 338.96s WALL ( 21 calls) sum_band : 52.66s CPU 53.03s WALL ( 21 calls) v_of_rho : 0.26s CPU 0.23s WALL ( 21 calls) v_h : 0.02s CPU 0.02s WALL ( 21 calls) v_xc : 0.24s CPU 0.21s WALL ( 21 calls) newd : 4.67s CPU 4.70s WALL ( 21 calls) mix_rho : 0.15s CPU 0.17s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.49s CPU 0.50s WALL ( 645 calls) cegterg : 326.52s CPU 328.71s WALL ( 315 calls) Called by sum_band: sum_band:bec : 6.48s CPU 6.48s WALL ( 315 calls) addusdens : 2.20s CPU 2.22s WALL ( 21 calls) Called by *egterg: h_psi : 213.20s CPU 215.37s WALL ( 1298 calls) s_psi : 28.56s CPU 28.52s WALL ( 1298 calls) g_psi : 0.25s CPU 0.21s WALL ( 968 calls) cdiaghg : 63.74s CPU 63.88s WALL ( 1268 calls) cegterg:over : 10.70s CPU 10.75s WALL ( 968 calls) cegterg:upda : 7.36s CPU 7.30s WALL ( 968 calls) cegterg:last : 3.28s CPU 3.27s WALL ( 315 calls) cdiaghg:chol : 3.03s CPU 3.00s WALL ( 1268 calls) cdiaghg:inve : 2.40s CPU 2.41s WALL ( 1268 calls) cdiaghg:para : 4.95s CPU 4.96s WALL ( 2536 calls) Called by h_psi: h_psi:vloc : 174.44s CPU 176.54s WALL ( 1298 calls) h_psi:vnl : 38.36s CPU 38.47s WALL ( 1298 calls) add_vuspsi : 20.84s CPU 20.79s WALL ( 1298 calls) General routines calbec : 24.58s CPU 24.78s WALL ( 1613 calls) fft : 0.54s CPU 0.55s WALL ( 645 calls) ffts : 0.11s CPU 0.12s WALL ( 168 calls) fftw : 200.64s CPU 203.27s WALL ( 665184 calls) interpolate : 0.28s CPU 0.27s WALL ( 168 calls) Parallel routines fft_scatter : 109.15s CPU 110.87s WALL ( 665997 calls) PWSCF : 6m53.17s CPU 7m 0.18s WALL This run was terminated on: 16:50:10 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=