Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 5:31:21 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D 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 2479 1505 231 Max 105 75 22 2480 1517 234 Sum 7471 5377 1531 178529 108787 16739 bravais-lattice index = 14 lattice parameter (alat) = 20.1388 a.u. unit-cell volume = 2422.6459 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 152.00 number of Kohn-Sham states= 182 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)= 20.138810 celldm(2)= 1.000000 celldm(3)= 0.342498 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 0.342498 ) 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 2.919726 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf 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 1241 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) In 13.00 114.81800 In( 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 ) ( 0.1712489 ) 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 ) ( 0.1712489 ) 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 ) ( 0.1712489 ) 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 ) ( 0.1712489 ) 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 ) ( 0.1712489 ) 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 ) ( 0.1712489 ) 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 0.3649658), wk = 0.0277778 k( 3) = ( 0.0000000 0.0000000 0.7299315), wk = 0.0277778 k( 4) = ( 0.0000000 0.0000000 1.0948973), wk = 0.0277778 k( 5) = ( 0.0000000 0.0000000 -1.4598630), wk = 0.0138889 k( 6) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0833333 k( 7) = ( 0.0000000 0.3849002 0.3649658), wk = 0.1666667 k( 8) = ( 0.0000000 0.3849002 0.7299315), wk = 0.1666667 k( 9) = ( 0.0000000 0.3849002 1.0948973), wk = 0.1666667 k( 10) = ( 0.0000000 0.3849002 -1.4598630), wk = 0.0833333 k( 11) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0277778 k( 12) = ( 0.3333333 0.5773503 0.3649658), wk = 0.0555556 k( 13) = ( 0.3333333 0.5773503 0.7299315), wk = 0.0555556 k( 14) = ( 0.3333333 0.5773503 1.0948973), wk = 0.0555556 k( 15) = ( 0.3333333 0.5773503 -1.4598630), 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: 178529 G-vectors FFT dimensions: ( 108, 108, 36) Smooth grid: 108787 G-vectors FFT dimensions: ( 90, 90, 32) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.04 Mb ( 374, 182) NL pseudopotentials 1.55 Mb ( 187, 544) Each V/rho on FFT grid 0.18 Mb ( 11664) Each G-vector array 0.02 Mb ( 2480) G-vector shells 0.01 Mb ( 1221) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.15 Mb ( 374, 728) Each subspace H/S matrix 0.22 Mb ( 121, 121) Each matrix 3.02 Mb ( 544, 2, 182) Arrays for rho mixing 1.42 Mb ( 11664, 8) Initial potential from superposition of free atoms starting charge 151.98444, renormalised to 152.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 14.1 secs per-process dynamical memory: 88.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 total cpu time spent up to now is 32.6 secs total energy = -1214.63017725 Ry Harris-Foulkes estimate = -1216.15066330 Ry estimated scf accuracy < 1.84327887 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.9 total cpu time spent up to now is 60.7 secs total energy = -1211.40524300 Ry Harris-Foulkes estimate = -1220.92652046 Ry estimated scf accuracy < 47.55189150 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 7.0 total cpu time spent up to now is 90.7 secs total energy = -1215.86725123 Ry Harris-Foulkes estimate = -1215.99685237 Ry estimated scf accuracy < 0.32760301 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-04, avg # of iterations = 3.4 total cpu time spent up to now is 109.4 secs total energy = -1215.93095569 Ry Harris-Foulkes estimate = -1215.94164313 Ry estimated scf accuracy < 0.03409590 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-05, avg # of iterations = 4.6 total cpu time spent up to now is 129.5 secs total energy = -1215.93625962 Ry Harris-Foulkes estimate = -1215.93880468 Ry estimated scf accuracy < 0.00794023 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.22E-06, avg # of iterations = 3.6 total cpu time spent up to now is 147.3 secs total energy = -1215.93740591 Ry Harris-Foulkes estimate = -1215.93784905 Ry estimated scf accuracy < 0.00117418 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-07, avg # of iterations = 4.4 total cpu time spent up to now is 167.0 secs total energy = -1215.93764392 Ry Harris-Foulkes estimate = -1215.93767686 Ry estimated scf accuracy < 0.00008259 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-08, avg # of iterations = 3.0 total cpu time spent up to now is 185.3 secs total energy = -1215.93766360 Ry Harris-Foulkes estimate = -1215.93766595 Ry estimated scf accuracy < 0.00000629 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 203.7 secs total energy = -1215.93766516 Ry Harris-Foulkes estimate = -1215.93766527 Ry estimated scf accuracy < 0.00000026 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 4.0 total cpu time spent up to now is 227.1 secs total energy = -1215.93766527 Ry Harris-Foulkes estimate = -1215.93766528 Ry estimated scf accuracy < 0.00000004 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-11, avg # of iterations = 2.5 total cpu time spent up to now is 244.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 13599 PWs) bands (ev): -42.4812 -42.4812 -42.4779 -42.4779 -42.4779 -42.4779 -42.4412 -42.4412 -42.4382 -42.4382 -42.4382 -42.4382 -20.0980 -20.0980 -20.0951 -20.0951 -20.0823 -20.0823 -20.0097 -20.0097 -20.0064 -20.0064 -19.9893 -19.9893 -18.0769 -18.0769 -18.0591 -18.0591 -18.0410 -18.0410 -17.9983 -17.9983 -17.9797 -17.9797 -17.9588 -17.9588 -17.9553 -17.9553 -17.9464 -17.9464 -17.9422 -17.9422 -17.8039 -17.8039 -17.7929 -17.7929 -17.7899 -17.7899 -11.5426 -11.5426 -8.5621 -8.5621 -8.2791 -8.2791 -4.9080 -4.9080 -4.2269 -4.2269 -3.4962 -3.4962 -2.7994 -2.7994 -1.4722 -1.4722 -1.0466 -1.0466 -0.8947 -0.8947 -0.1585 -0.1585 0.0024 0.0024 0.4590 0.4590 0.4683 0.4683 0.6257 0.6257 0.6964 0.6964 0.7023 0.7023 1.1655 1.1655 3.2689 3.2689 6.7812 6.7812 6.8468 6.8468 7.0676 7.0676 7.1397 7.1397 7.3330 7.3330 7.4048 7.4048 7.5678 7.5678 7.8777 7.8777 8.2115 8.2115 8.7647 8.7647 9.0409 9.0409 9.3365 9.3365 9.6030 9.6030 9.8193 9.8193 10.2284 10.2284 10.2406 10.2406 10.4034 10.4034 10.4568 10.4568 10.6019 10.6019 10.6277 10.6277 10.7385 10.7385 10.7554 10.7554 10.8340 10.8340 11.1375 11.1375 11.2079 11.2079 11.2571 11.2571 11.6464 11.6464 11.7353 11.7353 11.7768 11.7768 11.9172 11.9172 12.5262 12.5262 12.5278 12.5278 12.5322 12.5322 12.5472 12.5472 12.6108 12.6108 13.2142 13.2142 13.2921 13.2921 13.4896 13.4896 13.5358 13.5358 13.9789 13.9789 14.0132 14.0132 14.1856 14.1856 14.4256 14.4256 14.5661 14.5661 14.5828 14.5828 14.6714 14.6714 14.7302 14.7302 15.0401 15.0403 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3650 ( 13695 PWs) bands (ev): -42.4791 -42.4791 -42.4757 -42.4757 -42.4757 -42.4757 -42.4422 -42.4422 -42.4392 -42.4392 -42.4392 -42.4392 -20.0977 -20.0977 -20.0948 -20.0948 -20.0824 -20.0824 -20.0159 -20.0159 -20.0127 -20.0127 -19.9964 -19.9964 -18.0790 -18.0790 -18.0628 -18.0628 -18.0459 -18.0459 -18.0063 -18.0063 -17.9909 -17.9909 -17.9725 -17.9725 -17.9514 -17.9514 -17.9368 -17.9368 -17.9355 -17.9355 -17.8134 -17.8134 -17.8003 -17.8003 -17.7983 -17.7983 -11.1415 -11.1415 -8.3626 -8.3626 -8.0750 -8.0750 -4.8634 -4.8634 -4.1763 -4.1763 -3.5505 -3.5505 -2.8582 -2.8582 -1.8709 -1.8709 -1.4460 -1.4460 -0.7355 -0.7355 -0.4395 -0.4395 -0.0697 -0.0697 0.5635 0.5635 0.5719 0.5719 0.6723 0.6723 0.7972 0.7972 0.8022 0.8022 1.2337 1.2337 3.4035 3.4035 6.9070 6.9070 6.9455 6.9455 7.1529 7.1529 7.2356 7.2356 7.4711 7.4711 7.5727 7.5727 7.6081 7.6081 7.8810 7.8810 8.2178 8.2178 8.4001 8.4001 8.7524 8.7524 9.0787 9.0787 9.5637 9.5637 9.8439 9.8439 9.8508 9.8508 9.8773 9.8773 10.0679 10.0679 10.1606 10.1606 10.1829 10.1829 10.4263 10.4263 10.4982 10.4982 10.5223 10.5223 10.6875 10.6875 11.1307 11.1307 11.2738 11.2738 11.3312 11.3312 11.5291 11.5291 11.7465 11.7465 11.8106 11.8106 11.8717 11.8717 12.0418 12.0418 12.4323 12.4323 12.4345 12.4345 12.7638 12.7638 12.8295 12.8295 12.9574 12.9574 13.3009 13.3009 13.3908 13.3908 13.6178 13.6178 13.8989 13.8989 13.9100 13.9100 14.1788 14.1788 14.2193 14.2193 14.3213 14.3213 14.3918 14.3918 14.6740 14.6740 14.7063 14.7063 15.0625 15.0625 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 0.1191 0.1191 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7299 ( 13629 PWs) bands (ev): -42.4728 -42.4728 -42.4691 -42.4691 -42.4691 -42.4691 -42.4445 -42.4445 -42.4413 -42.4413 -42.4413 -42.4413 -20.0954 -20.0954 -20.0927 -20.0927 -20.0812 -20.0812 -20.0327 -20.0327 -20.0298 -20.0298 -20.0152 -20.0152 -18.0847 -18.0847 -18.0722 -18.0722 -18.0566 -18.0566 -18.0257 -18.0257 -18.0140 -18.0140 -17.9987 -17.9987 -17.9394 -17.9394 -17.9221 -17.9221 -17.9201 -17.9201 -17.8361 -17.8361 -17.8193 -17.8193 -17.8189 -17.8189 -9.9792 -9.9792 -7.7772 -7.7772 -7.4764 -7.4764 -4.7416 -4.7416 -4.0308 -4.0308 -3.7013 -3.7013 -3.0226 -3.0226 -2.8944 -2.8944 -2.4664 -2.4664 -1.7122 -1.7122 -0.2864 -0.2864 0.1618 0.1618 0.7759 0.7759 0.8365 0.8365 0.8442 0.8442 1.0544 1.0544 1.0571 1.0571 1.3888 1.3888 3.8211 3.8211 7.0311 7.0311 7.1234 7.1234 7.1519 7.1519 7.2340 7.2340 7.2637 7.2637 7.5606 7.5606 7.8363 7.8363 7.9413 7.9413 8.0063 8.0063 8.2488 8.2488 8.3488 8.3488 8.8819 8.8819 9.1415 9.1415 9.3857 9.3857 9.4450 9.4450 9.4497 9.4497 9.5594 9.5594 9.5793 9.5793 9.7204 9.7204 9.9474 9.9474 9.9477 9.9477 9.9877 9.9877 10.1425 10.1425 10.1629 10.1629 11.1516 11.1516 11.4404 11.4404 11.4620 11.4620 11.5640 11.5640 11.5983 11.5983 11.6569 11.6569 11.8995 11.8995 12.0962 12.0962 12.6461 12.6461 12.8624 12.8624 13.1181 13.1181 13.1969 13.1969 13.3824 13.3824 13.4406 13.4406 13.5761 13.5761 13.8889 13.8889 13.9086 13.9086 14.0766 14.0766 14.5224 14.5224 14.5529 14.5529 14.6222 14.6222 14.6867 14.6867 14.8986 14.8986 14.9450 14.9450 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 0.9987 0.9987 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 1.0949 ( 13581 PWs) bands (ev): -42.4642 -42.4642 -42.4607 -42.4607 -42.4606 -42.4606 -42.4488 -42.4488 -42.4456 -42.4456 -42.4456 -42.4456 -20.0887 -20.0887 -20.0861 -20.0861 -20.0752 -20.0752 -20.0547 -20.0547 -20.0520 -20.0520 -20.0394 -20.0394 -18.0881 -18.0881 -18.0795 -18.0795 -18.0623 -18.0623 -18.0492 -18.0492 -18.0403 -18.0403 -18.0294 -18.0294 -17.9188 -17.9188 -17.9028 -17.9028 -17.8969 -17.8969 -17.8623 -17.8623 -17.8457 -17.8457 -17.8431 -17.8431 -8.1886 -8.1886 -6.8575 -6.8575 -6.5318 -6.5318 -4.6265 -4.6265 -4.2124 -4.2124 -3.9165 -3.9165 -3.8088 -3.8088 -3.7189 -3.7189 -3.6334 -3.6334 -3.2635 -3.2635 0.3376 0.3376 0.4425 0.4425 0.8633 0.8633 1.1720 1.1720 1.1778 1.1778 1.3222 1.3222 1.3223 1.3223 1.4422 1.4422 4.5604 4.5604 6.2677 6.2677 6.6881 6.6881 6.8583 6.8583 6.9172 6.9172 7.1207 7.1207 7.1807 7.1807 7.2332 7.2332 7.9772 7.9772 8.0822 8.0822 8.3632 8.3632 8.4896 8.4896 8.5252 8.5252 8.6319 8.6319 9.0662 9.0662 9.1395 9.1395 9.2788 9.2788 9.3317 9.3317 9.5002 9.5002 9.5247 9.5247 9.7104 9.7104 9.7130 9.7130 9.7836 9.7836 9.8972 9.8972 9.9032 9.9032 10.3770 10.3770 11.1727 11.1727 11.2222 11.2222 11.2376 11.2376 11.2474 11.2474 11.6762 11.6762 12.3820 12.3820 12.5588 12.5588 12.6723 12.6723 13.2304 13.2304 13.2565 13.2565 13.5657 13.5657 13.5739 13.5739 13.6377 13.6377 13.8636 13.8636 14.1358 14.1358 14.1582 14.1582 14.2830 14.2830 14.5589 14.5589 14.6238 14.6239 14.6838 14.6838 14.7504 14.7504 14.9243 14.9243 15.1462 15.1465 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 0.9912 0.9912 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-1.4599 ( 13564 PWs) bands (ev): -42.4556 -42.4556 -42.4556 -42.4556 -42.4523 -42.4523 -42.4523 -42.4523 -42.4523 -42.4523 -42.4523 -42.4523 -20.0750 -20.0750 -20.0750 -20.0750 -20.0724 -20.0724 -20.0724 -20.0724 -20.0612 -20.0612 -20.0612 -20.0612 -18.0835 -18.0835 -18.0835 -18.0835 -18.0582 -18.0582 -18.0582 -18.0582 -18.0535 -18.0535 -18.0535 -18.0535 -17.8950 -17.8950 -17.8950 -17.8950 -17.8714 -17.8714 -17.8714 -17.8714 -17.8700 -17.8700 -17.8700 -17.8700 -6.1667 -6.1667 -6.1667 -6.1667 -5.3880 -5.3880 -5.3880 -5.3880 -5.3526 -5.3526 -5.3526 -5.3526 -4.1239 -4.1239 -4.1239 -4.1239 -3.5400 -3.5400 -3.5400 -3.5400 0.6330 0.6330 0.6330 0.6330 1.1407 1.1407 1.1407 1.1407 1.3862 1.3862 1.3862 1.3862 1.3898 1.3898 1.3898 1.3898 5.6583 5.6583 5.6583 5.6583 6.1450 6.1450 6.1450 6.1450 6.8678 6.8678 6.8678 6.8678 6.8832 6.8832 6.8832 6.8832 8.1848 8.1848 8.1848 8.1848 8.2491 8.2491 8.2491 8.2491 8.4295 8.4295 8.4295 8.4295 9.1504 9.1504 9.1504 9.1504 9.3380 9.3380 9.3380 9.3380 9.5284 9.5284 9.5284 9.5284 9.7759 9.7759 9.7759 9.7759 9.8551 9.8551 9.8551 9.8551 10.0799 10.0799 10.0799 10.0799 11.0178 11.0178 11.0178 11.0178 11.0335 11.0335 11.0335 11.0335 11.9795 11.9795 11.9795 11.9795 13.0327 13.0327 13.0327 13.0327 13.0667 13.0667 13.0667 13.0667 14.0032 14.0032 14.0032 14.0032 14.0280 14.0280 14.0280 14.0280 14.0882 14.0882 14.0882 14.0882 14.5070 14.5070 14.5070 14.5070 14.6889 14.6889 14.6890 14.6890 14.7565 14.7565 14.7565 14.7565 15.4695 15.4695 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 k = 0.0000 0.3849-0.0000 ( 13624 PWs) bands (ev): -42.4806 -42.4806 -42.4786 -42.4786 -42.4779 -42.4779 -42.4406 -42.4406 -42.4390 -42.4390 -42.4382 -42.4382 -20.0970 -20.0970 -20.0938 -20.0938 -20.0858 -20.0858 -20.0082 -20.0082 -20.0033 -20.0033 -19.9928 -19.9928 -18.0731 -18.0731 -18.0608 -18.0608 -18.0482 -18.0482 -17.9901 -17.9901 -17.9780 -17.9780 -17.9648 -17.9648 -17.9519 -17.9519 -17.9465 -17.9465 -17.9440 -17.9440 -17.8013 -17.8013 -17.7945 -17.7945 -17.7912 -17.7912 -11.5425 -11.5425 -8.5622 -8.5622 -8.2792 -8.2792 -4.9079 -4.9079 -4.2268 -4.2268 -3.4963 -3.4963 -2.7995 -2.7995 -1.4722 -1.4722 -1.0467 -1.0467 -0.7580 -0.7580 -0.3577 -0.3577 0.0022 0.0022 0.1996 0.1996 0.3451 0.3451 0.7407 0.7407 0.8818 0.8818 0.9646 0.9646 1.1247 1.1247 3.2359 3.2359 6.2704 6.2704 6.5355 6.5355 6.9674 6.9674 7.0892 7.0892 7.3924 7.3924 7.9021 7.9021 8.0917 8.0917 8.2237 8.2237 8.5619 8.5619 8.7291 8.7291 9.0752 9.0752 9.2055 9.2055 9.4251 9.4251 9.6688 9.6688 9.9388 9.9388 10.0734 10.0734 10.2298 10.2298 10.3655 10.3655 10.5293 10.5293 10.6153 10.6153 10.7599 10.7599 10.8339 10.8339 10.9547 10.9547 11.1243 11.1243 11.2645 11.2645 11.3333 11.3333 11.4305 11.4305 11.6874 11.6874 11.8159 11.8159 11.9999 11.9999 12.3240 12.3240 12.4003 12.4003 12.4744 12.4744 12.5667 12.5667 12.7637 12.7637 13.3065 13.3065 13.4183 13.4183 13.5600 13.5600 13.7206 13.7206 13.9033 13.9033 14.0621 14.0621 14.1625 14.1625 14.3358 14.3358 14.4549 14.4549 14.7255 14.7255 14.8188 14.8188 14.9705 14.9705 15.0696 15.0696 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 0.1201 0.1201 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3650 ( 13621 PWs) bands (ev): -42.4783 -42.4783 -42.4762 -42.4762 -42.4755 -42.4755 -42.4413 -42.4413 -42.4396 -42.4396 -42.4389 -42.4389 -20.0966 -20.0966 -20.0935 -20.0935 -20.0858 -20.0858 -20.0145 -20.0145 -20.0097 -20.0097 -19.9997 -19.9997 -18.0756 -18.0756 -18.0654 -18.0654 -18.0498 -18.0498 -18.0010 -18.0010 -17.9924 -17.9924 -17.9728 -17.9728 -17.9490 -17.9490 -17.9408 -17.9408 -17.9340 -17.9340 -17.8107 -17.8107 -17.8029 -17.8029 -17.7986 -17.7986 -11.1415 -11.1415 -8.3624 -8.3624 -8.0748 -8.0748 -4.8633 -4.8633 -4.1762 -4.1762 -3.5504 -3.5504 -2.8581 -2.8581 -1.8708 -1.8708 -1.4460 -1.4460 -0.6055 -0.6055 -0.4394 -0.4394 -0.2399 -0.2399 0.3008 0.3008 0.4595 0.4595 0.7909 0.7909 0.9646 0.9646 1.0277 1.0277 1.1956 1.1956 3.3864 3.3864 6.4522 6.4522 6.6914 6.6914 7.0967 7.0967 7.2091 7.2091 7.4629 7.4629 7.8542 7.8542 8.1315 8.1315 8.2454 8.2454 8.4520 8.4520 8.5989 8.5989 8.7649 8.7649 8.8695 8.8695 9.3370 9.3370 9.5617 9.5617 9.7344 9.7344 9.7983 9.7983 9.9794 9.9794 10.0325 10.0325 10.1488 10.1488 10.2636 10.2636 10.4371 10.4371 10.6028 10.6028 10.8194 10.8194 11.0520 11.0520 11.4159 11.4159 11.4722 11.4722 11.5667 11.5667 11.7068 11.7068 11.7609 11.7609 12.0511 12.0511 12.1163 12.1163 12.2672 12.2672 12.5092 12.5092 12.5994 12.5994 12.7722 12.7722 12.9665 12.9665 13.4529 13.4529 13.5027 13.5027 13.6339 13.6339 13.9009 13.9009 14.0254 14.0254 14.1956 14.1956 14.2697 14.2697 14.4255 14.4255 14.5499 14.5499 14.5844 14.5844 14.8192 14.8192 14.9936 14.9936 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 0.0680 0.0680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7299 ( 13615 PWs) bands (ev): -42.4720 -42.4720 -42.4700 -42.4700 -42.4691 -42.4691 -42.4437 -42.4437 -42.4419 -42.4419 -42.4413 -42.4413 -20.0945 -20.0945 -20.0915 -20.0915 -20.0845 -20.0845 -20.0314 -20.0314 -20.0270 -20.0270 -20.0181 -20.0181 -18.0821 -18.0821 -18.0750 -18.0750 -18.0569 -18.0569 -18.0235 -18.0235 -18.0169 -18.0169 -17.9979 -17.9979 -17.9367 -17.9367 -17.9274 -17.9274 -17.9170 -17.9170 -17.8331 -17.8331 -17.8241 -17.8241 -17.8172 -17.8172 -9.9791 -9.9791 -7.7773 -7.7773 -7.4764 -7.4764 -4.7414 -4.7414 -4.0306 -4.0306 -3.7014 -3.7014 -3.0227 -3.0227 -2.8943 -2.8943 -2.4664 -2.4664 -1.7123 -1.7123 -0.1835 -0.1835 0.0686 0.0686 0.5723 0.5723 0.7599 0.7599 0.9099 0.9099 1.1678 1.1678 1.1933 1.1933 1.3583 1.3583 3.8396 3.8396 6.9023 6.9023 7.0244 7.0244 7.1732 7.1732 7.2416 7.2416 7.3614 7.3614 7.5164 7.5164 7.7660 7.7660 8.0146 8.0146 8.2196 8.2196 8.3423 8.3423 8.4959 8.4959 8.7519 8.7519 8.9367 8.9367 9.1011 9.1011 9.2653 9.2653 9.3605 9.3605 9.4785 9.4785 9.6248 9.6248 9.7016 9.7016 9.8755 9.8755 10.0483 10.0483 10.2065 10.2065 10.3091 10.3091 10.5396 10.5396 10.8659 10.8659 11.3554 11.3554 11.4838 11.4838 11.6030 11.6030 11.6437 11.6437 11.8298 11.8298 11.9714 11.9714 12.1010 12.1010 12.6684 12.6684 12.7446 12.7446 12.9820 12.9820 13.0921 13.0921 13.5419 13.5419 13.6551 13.6551 13.7396 13.7396 13.9730 13.9730 14.0766 14.0766 14.2144 14.2144 14.4390 14.4390 14.5365 14.5365 14.5984 14.5984 14.8013 14.8013 14.8441 14.8441 14.9834 14.9834 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 0.9934 0.9934 0.3580 0.3580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0949 ( 13587 PWs) bands (ev): -42.4636 -42.4636 -42.4616 -42.4616 -42.4606 -42.4606 -42.4481 -42.4481 -42.4462 -42.4462 -42.4456 -42.4456 -20.0878 -20.0878 -20.0851 -20.0851 -20.0787 -20.0787 -20.0535 -20.0535 -20.0492 -20.0492 -20.0417 -20.0417 -18.0859 -18.0859 -18.0808 -18.0808 -18.0619 -18.0619 -18.0490 -18.0490 -18.0438 -18.0438 -18.0283 -18.0283 -17.9160 -17.9160 -17.9068 -17.9068 -17.8950 -17.8950 -17.8594 -17.8594 -17.8505 -17.8505 -17.8412 -17.8412 -8.1886 -8.1886 -6.8576 -6.8576 -6.5319 -6.5319 -4.6264 -4.6264 -4.2124 -4.2124 -3.9166 -3.9166 -3.8087 -3.8087 -3.7189 -3.7189 -3.6335 -3.6335 -3.2636 -3.2636 0.3741 0.3741 0.4296 0.4296 0.8902 0.8902 1.0736 1.0736 1.1371 1.1371 1.3287 1.3287 1.3827 1.3827 1.4508 1.4508 4.6004 4.6004 6.2719 6.2719 6.4792 6.4792 6.7219 6.7219 7.1308 7.1308 7.3056 7.3056 7.3870 7.3870 7.5038 7.5038 7.7682 7.7682 7.9649 7.9649 8.1300 8.1300 8.4120 8.4120 8.5901 8.5901 8.6895 8.6895 8.9725 8.9725 9.0379 9.0379 9.1842 9.1842 9.2126 9.2126 9.4043 9.4043 9.5149 9.5149 9.5882 9.5882 9.6394 9.6394 9.9017 9.9017 9.9910 9.9910 10.1840 10.1840 10.4264 10.4264 11.0873 11.0873 11.1559 11.1559 11.3201 11.3201 11.3738 11.3738 11.7476 11.7476 12.0138 12.0138 12.6569 12.6569 13.1057 13.1057 13.1415 13.1415 13.2770 13.2770 13.5088 13.5088 13.6679 13.6679 13.7801 13.7801 14.0629 14.0629 14.2049 14.2049 14.2846 14.2846 14.3601 14.3601 14.4212 14.4212 14.5812 14.5812 14.6422 14.6422 14.8199 14.8199 14.8934 14.8934 15.2439 15.2440 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 0.9972 0.9972 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3849-1.4599 ( 13582 PWs) bands (ev): -42.4558 -42.4558 -42.4558 -42.4558 -42.4523 -42.4523 -42.4523 -42.4523 -42.4522 -42.4522 -42.4522 -42.4522 -20.0750 -20.0750 -20.0750 -20.0750 -20.0723 -20.0723 -20.0723 -20.0723 -20.0612 -20.0612 -20.0612 -20.0612 -18.0815 -18.0815 -18.0815 -18.0815 -18.0620 -18.0620 -18.0620 -18.0620 -18.0520 -18.0520 -18.0520 -18.0520 -17.8921 -17.8921 -17.8921 -17.8921 -17.8775 -17.8775 -17.8775 -17.8775 -17.8664 -17.8664 -17.8664 -17.8664 -6.1668 -6.1668 -6.1668 -6.1668 -5.3880 -5.3880 -5.3880 -5.3880 -5.3526 -5.3526 -5.3526 -5.3526 -4.1240 -4.1240 -4.1240 -4.1240 -3.5400 -3.5400 -3.5400 -3.5400 0.6346 0.6346 0.6346 0.6346 1.1680 1.1680 1.1680 1.1680 1.3470 1.3470 1.3470 1.3470 1.3958 1.3958 1.3958 1.3958 5.6538 5.6538 5.6553 5.6553 5.9867 5.9867 5.9898 5.9898 7.0232 7.0232 7.0331 7.0331 7.1823 7.1823 7.1853 7.1853 7.8384 7.8384 7.8710 7.8710 8.3042 8.3042 8.4067 8.4067 8.6067 8.6067 8.7323 8.7323 8.9494 8.9494 8.9966 8.9966 9.1444 9.1444 9.1704 9.1704 9.3829 9.3829 9.4603 9.4603 9.6050 9.6050 9.6774 9.6774 9.8115 9.8115 9.8216 9.8216 10.1060 10.1060 10.1373 10.1373 11.0880 11.0880 11.0995 11.0995 11.1573 11.1573 11.1647 11.1647 11.8461 11.8461 11.8475 11.8475 13.0592 13.0592 13.0625 13.0625 13.2993 13.2993 13.3080 13.3080 14.0674 14.0674 14.1003 14.1003 14.1453 14.1453 14.1511 14.1511 14.3112 14.3112 14.3243 14.3243 14.4783 14.4783 14.4928 14.4928 14.5594 14.5594 14.5692 14.5692 14.6868 14.6868 14.6924 14.6924 15.1531 15.1532 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 k = 0.3333 0.5774-0.0000 ( 13626 PWs) bands (ev): -42.4796 -42.4796 -42.4796 -42.4796 -42.4779 -42.4779 -42.4398 -42.4398 -42.4398 -42.4398 -42.4382 -42.4382 -20.0966 -20.0966 -20.0911 -20.0911 -20.0893 -20.0893 -20.0080 -20.0080 -19.9986 -19.9986 -19.9972 -19.9972 -18.0694 -18.0694 -18.0636 -18.0636 -18.0511 -18.0511 -17.9869 -17.9869 -17.9734 -17.9734 -17.9706 -17.9706 -17.9496 -17.9496 -17.9482 -17.9482 -17.9445 -17.9445 -17.7986 -17.7986 -17.7967 -17.7967 -17.7917 -17.7917 -11.5425 -11.5425 -8.5622 -8.5622 -8.2792 -8.2792 -4.9078 -4.9078 -4.2267 -4.2267 -3.4963 -3.4963 -2.7996 -2.7996 -1.4723 -1.4723 -1.0467 -1.0467 -0.5597 -0.5597 -0.5573 -0.5573 -0.0091 -0.0091 0.0021 0.0021 0.5874 0.5874 0.5896 0.5896 1.0235 1.0235 1.0272 1.0272 1.0767 1.0767 3.2198 3.2198 6.2277 6.2277 6.4789 6.4789 6.5515 6.5515 7.4229 7.4229 7.4714 7.4714 7.5908 7.5908 8.4615 8.4615 8.7489 8.7489 8.7815 8.7815 8.9919 8.9919 9.0304 9.0304 9.0712 9.0712 9.1336 9.1336 9.2298 9.2298 9.9717 9.9717 10.0401 10.0401 10.2115 10.2115 10.3730 10.3730 10.3890 10.3890 10.7367 10.7367 10.7399 10.7399 10.8101 10.8101 10.8633 10.8633 10.8650 10.8650 11.2707 11.2707 11.3696 11.3696 11.3797 11.3797 11.7778 11.7778 11.8653 11.8653 12.1728 12.1728 12.2621 12.2621 12.4014 12.4014 12.5339 12.5339 12.5389 12.5389 12.6777 12.6777 13.4519 13.4519 13.4584 13.4584 13.4612 13.4612 13.5924 13.5924 13.8906 13.8906 14.1498 14.1498 14.1941 14.1941 14.5748 14.5748 14.6700 14.6700 14.7074 14.7074 14.9627 14.9628 15.0093 15.0094 15.0805 15.0805 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 0.9870 0.9870 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3650 ( 13626 PWs) bands (ev): -42.4773 -42.4773 -42.4773 -42.4773 -42.4756 -42.4756 -42.4405 -42.4405 -42.4405 -42.4405 -42.4388 -42.4388 -20.0963 -20.0963 -20.0909 -20.0909 -20.0892 -20.0892 -20.0143 -20.0143 -20.0052 -20.0052 -20.0039 -20.0039 -18.0719 -18.0719 -18.0690 -18.0690 -18.0514 -18.0514 -17.9977 -17.9977 -17.9940 -17.9940 -17.9729 -17.9729 -17.9467 -17.9467 -17.9435 -17.9435 -17.9336 -17.9336 -17.8079 -17.8079 -17.8056 -17.8056 -17.7987 -17.7987 -11.1415 -11.1415 -8.3624 -8.3624 -8.0748 -8.0748 -4.8633 -4.8633 -4.1762 -4.1762 -3.5504 -3.5504 -2.8581 -2.8581 -1.8708 -1.8708 -1.4461 -1.4461 -0.4394 -0.4394 -0.4210 -0.4210 -0.4191 -0.4191 0.1131 0.1131 0.6637 0.6637 0.6655 0.6655 1.0820 1.0820 1.0864 1.0864 1.1518 1.1518 3.3771 3.3771 6.4237 6.4237 6.6562 6.6562 6.7259 6.7259 7.4894 7.4894 7.4985 7.4985 7.5936 7.5936 8.4540 8.4540 8.5514 8.5514 8.5805 8.5805 8.8305 8.8305 8.8964 8.8964 8.9291 8.9291 9.1230 9.1230 9.1253 9.1253 9.7259 9.7259 9.7931 9.7931 9.8614 9.8614 9.9439 9.9439 10.0845 10.0845 10.1663 10.1663 10.2541 10.2541 10.7254 10.7254 10.8871 10.8871 10.9961 10.9961 11.3658 11.3658 11.5729 11.5729 11.5865 11.5865 11.8131 11.8131 11.9123 11.9123 12.0627 12.0627 12.2811 12.2811 12.2902 12.2902 12.4321 12.4321 12.5187 12.5187 12.6433 12.6433 12.8446 12.8446 13.2689 13.2689 13.6393 13.6393 13.6880 13.6880 13.9153 13.9153 14.2508 14.2508 14.2850 14.2850 14.4617 14.4617 14.4617 14.4617 14.6559 14.6559 14.6707 14.6707 14.7209 14.7209 14.8697 14.8698 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 0.9990 0.9990 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 k = 0.3333 0.5774 0.7299 ( 13584 PWs) bands (ev): -42.4710 -42.4710 -42.4710 -42.4710 -42.4690 -42.4690 -42.4426 -42.4426 -42.4426 -42.4426 -42.4412 -42.4412 -20.0942 -20.0942 -20.0893 -20.0893 -20.0875 -20.0875 -20.0312 -20.0312 -20.0230 -20.0230 -20.0218 -20.0218 -18.0787 -18.0787 -18.0784 -18.0784 -18.0571 -18.0571 -18.0207 -18.0207 -18.0202 -18.0202 -17.9975 -17.9975 -17.9343 -17.9343 -17.9302 -17.9302 -17.9163 -17.9163 -17.8299 -17.8299 -17.8274 -17.8274 -17.8170 -17.8170 -9.9791 -9.9791 -7.7772 -7.7772 -7.4763 -7.4763 -4.7413 -4.7413 -4.0306 -4.0306 -3.7014 -3.7014 -3.0227 -3.0227 -2.8942 -2.8942 -2.4663 -2.4663 -1.7122 -1.7122 -0.0489 -0.0489 -0.0477 -0.0477 0.4531 0.4531 0.8507 0.8507 0.8512 0.8512 1.2322 1.2322 1.2373 1.2373 1.3262 1.3262 3.8470 3.8470 6.9261 6.9261 7.0393 7.0393 7.1212 7.1212 7.2574 7.2574 7.2944 7.2944 7.4182 7.4182 7.9042 7.9042 7.9984 7.9984 8.3279 8.3279 8.4005 8.4005 8.4020 8.4020 8.7549 8.7549 8.9097 8.9097 9.1085 9.1085 9.1994 9.1994 9.3745 9.3745 9.3892 9.3892 9.5489 9.5489 9.7608 9.7608 9.8715 9.8715 9.9410 9.9410 10.3524 10.3524 10.4014 10.4014 10.5424 10.5424 10.7990 10.7990 11.4105 11.4105 11.4603 11.4603 11.4845 11.4845 11.7921 11.7921 11.8947 11.8947 11.9559 11.9559 12.4132 12.4132 12.4950 12.4950 12.7987 12.7987 12.8768 12.8768 12.9065 12.9065 13.2910 13.2910 13.8633 13.8633 13.9282 13.9282 14.1646 14.1646 14.2835 14.2835 14.2877 14.2877 14.4303 14.4303 14.4500 14.4500 14.6906 14.6906 14.8436 14.8436 14.8574 14.8574 14.9297 14.9297 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 0.0103 0.0103 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.0949 ( 13602 PWs) bands (ev): -42.4627 -42.4627 -42.4627 -42.4627 -42.4607 -42.4607 -42.4471 -42.4471 -42.4471 -42.4471 -42.4457 -42.4457 -20.0875 -20.0875 -20.0834 -20.0834 -20.0815 -20.0815 -20.0533 -20.0533 -20.0457 -20.0457 -20.0447 -20.0447 -18.0839 -18.0839 -18.0822 -18.0822 -18.0618 -18.0618 -18.0474 -18.0474 -18.0469 -18.0469 -18.0279 -18.0279 -17.9132 -17.9132 -17.9099 -17.9099 -17.8943 -17.8943 -17.8564 -17.8564 -17.8539 -17.8539 -17.8408 -17.8408 -8.1886 -8.1886 -6.8576 -6.8576 -6.5319 -6.5319 -4.6264 -4.6264 -4.2124 -4.2124 -3.9167 -3.9167 -3.8087 -3.8087 -3.7189 -3.7189 -3.6335 -3.6335 -3.2637 -3.2637 0.4081 0.4081 0.4084 0.4084 0.9169 0.9169 1.0615 1.0615 1.0618 1.0618 1.3759 1.3759 1.3804 1.3804 1.4474 1.4474 4.6216 4.6216 6.3313 6.3313 6.3362 6.3362 6.6876 6.6876 7.2761 7.2761 7.3588 7.3588 7.3932 7.3932 7.7267 7.7267 7.8555 7.8555 7.8722 7.8722 8.1794 8.1794 8.1865 8.1865 8.3247 8.3247 8.8238 8.8238 8.9039 8.9039 8.9917 8.9917 9.0107 9.0107 9.1727 9.1727 9.3017 9.3017 9.5766 9.5766 9.6483 9.6483 9.8556 9.8556 9.9032 9.9032 9.9603 9.9603 10.1224 10.1224 10.5893 10.5893 11.1427 11.1427 11.1746 11.1746 11.2065 11.2065 11.3863 11.3863 11.8658 11.8658 11.8675 11.8675 12.7965 12.7965 12.9022 12.9022 13.1729 13.1729 13.2711 13.2711 13.5735 13.5735 13.6183 13.6183 14.1007 14.1007 14.1245 14.1245 14.3011 14.3011 14.3071 14.3071 14.3549 14.3549 14.4234 14.4234 14.4246 14.4246 14.7001 14.7001 14.9186 14.9186 15.0406 15.0406 15.0803 15.0803 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 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5774-1.4599 ( 13590 PWs) bands (ev): -42.4559 -42.4559 -42.4559 -42.4559 -42.4523 -42.4523 -42.4523 -42.4523 -42.4522 -42.4522 -42.4522 -42.4522 -20.0751 -20.0751 -20.0749 -20.0749 -20.0724 -20.0724 -20.0721 -20.0721 -20.0613 -20.0613 -20.0613 -20.0613 -18.0817 -18.0817 -18.0788 -18.0788 -18.0639 -18.0639 -18.0638 -18.0638 -18.0537 -18.0537 -18.0498 -18.0498 -17.8900 -17.8900 -17.8900 -17.8900 -17.8832 -17.8832 -17.8755 -17.8755 -17.8699 -17.8699 -17.8632 -17.8632 -6.1667 -6.1667 -6.1667 -6.1667 -5.3880 -5.3880 -5.3880 -5.3880 -5.3526 -5.3526 -5.3526 -5.3526 -4.1240 -4.1240 -4.1240 -4.1240 -3.5401 -3.5401 -3.5401 -3.5401 0.6352 0.6352 0.6354 0.6354 1.1899 1.1899 1.1901 1.1901 1.3152 1.3152 1.3173 1.3173 1.4005 1.4005 1.4029 1.4029 5.6459 5.6459 5.6649 5.6649 5.9181 5.9181 5.9330 5.9330 7.1737 7.1737 7.2186 7.2186 7.2879 7.2879 7.3509 7.3509 7.6027 7.6027 7.6172 7.6172 8.4698 8.4698 8.5728 8.5728 8.7621 8.7621 8.7784 8.7784 8.7796 8.7796 8.8869 8.8869 9.0716 9.0716 9.2536 9.2536 9.2758 9.2758 9.2823 9.2823 9.3210 9.3210 9.5252 9.5252 9.7572 9.7572 9.8917 9.8917 10.1892 10.1892 10.3215 10.3215 11.0658 11.0658 11.0993 11.0993 11.1880 11.1880 11.2649 11.2649 11.7896 11.7896 11.8040 11.8040 13.0556 13.0556 13.1061 13.1061 13.3390 13.3390 13.3718 13.3718 14.0309 14.0309 14.1359 14.1359 14.3498 14.3498 14.3667 14.3667 14.3728 14.3728 14.4023 14.4023 14.4407 14.4407 14.5019 14.5019 14.5095 14.5095 14.5230 14.5230 14.8393 14.8393 14.8537 14.8537 15.0146 15.0146 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 the Fermi energy is 12.7366 ev ! total energy = -1215.93766527 Ry Harris-Foulkes estimate = -1215.93766528 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -367.38984750 Ry hartree contribution = 264.68191399 Ry xc contribution = -338.72364786 Ry ewald contribution = -774.50565953 Ry smearing contrib. (-TS) = -0.00042438 Ry convergence has been achieved in 11 iterations Writing output data file Nb3InTe4.save init_run : 8.10s CPU 8.26s WALL ( 1 calls) electrons : 227.67s CPU 230.22s WALL ( 1 calls) Called by init_run: wfcinit : 7.42s CPU 7.52s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 198.37s CPU 199.72s WALL ( 11 calls) sum_band : 26.56s CPU 26.83s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 12 calls) v_h : 0.00s CPU 0.01s WALL ( 12 calls) v_xc : 0.11s CPU 0.11s WALL ( 12 calls) newd : 2.66s CPU 2.69s WALL ( 12 calls) mix_rho : 0.09s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.29s WALL ( 345 calls) cegterg : 193.13s CPU 194.41s WALL ( 165 calls) Called by sum_band: sum_band:bec : 3.43s CPU 3.41s WALL ( 165 calls) addusdens : 1.16s CPU 1.17s WALL ( 11 calls) Called by *egterg: h_psi : 121.19s CPU 122.48s WALL ( 826 calls) s_psi : 17.12s CPU 17.08s WALL ( 826 calls) g_psi : 0.18s CPU 0.13s WALL ( 646 calls) cdiaghg : 43.35s CPU 43.46s WALL ( 811 calls) cegterg:over : 7.33s CPU 7.29s WALL ( 646 calls) cegterg:upda : 5.05s CPU 5.07s WALL ( 646 calls) cegterg:last : 1.86s CPU 1.91s WALL ( 165 calls) cdiaghg:chol : 2.23s CPU 2.27s WALL ( 811 calls) cdiaghg:inve : 1.84s CPU 1.82s WALL ( 811 calls) cdiaghg:para : 3.53s CPU 3.58s WALL ( 1622 calls) Called by h_psi: h_psi:vloc : 97.54s CPU 98.89s WALL ( 826 calls) h_psi:vnl : 23.45s CPU 23.36s WALL ( 826 calls) add_vuspsi : 12.67s CPU 12.70s WALL ( 826 calls) General routines calbec : 14.53s CPU 14.42s WALL ( 991 calls) fft : 0.33s CPU 0.30s WALL ( 356 calls) ffts : 0.05s CPU 0.05s WALL ( 92 calls) fftw : 109.69s CPU 111.25s WALL ( 395584 calls) interpolate : 0.14s CPU 0.13s WALL ( 92 calls) Parallel routines fft_scatter : 55.38s CPU 56.37s WALL ( 396032 calls) PWSCF : 4m 5.40s CPU 4m13.19s WALL This run was terminated on: 5:35:34 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=