Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 8: 7:18 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 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 91 65 18 2074 1262 190 Max 93 66 19 2076 1274 193 Sum 6613 4741 1345 149351 91325 13839 bravais-lattice index = 14 lattice parameter (alat) = 18.9112 a.u. unit-cell volume = 2029.0181 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 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)= 18.911244 celldm(2)= 1.000000 celldm(3)= 0.346414 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 0.346414 ) 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 2.886722 ) 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 Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Nb 13.00 92.90640 Nb( 1.00) Se 6.00 78.96000 Se( 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 ) ( 0.1732068 ) 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 ) ( 0.1732068 ) 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 ) ( 0.1732068 ) 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 ) ( 0.1732068 ) 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 ) ( 0.1732068 ) 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 ) ( 0.1732068 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.4123889), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8247778), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2371667), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4123889), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8247778), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2371667), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4123889), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8247778), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2371667), wk = 0.0634921 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1904762 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1904762 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1904762 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.0634921 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.0634921 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.0634921 Dense grid: 149351 G-vectors FFT dimensions: ( 100, 100, 36) Smooth grid: 91325 G-vectors FFT dimensions: ( 90, 90, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 312, 152) NL pseudopotentials 0.75 Mb ( 156, 316) Each V/rho on FFT grid 0.15 Mb ( 10000) Each G-vector array 0.02 Mb ( 2075) G-vector shells 0.01 Mb ( 965) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.89 Mb ( 312, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.47 Mb ( 316, 2, 152) Arrays for rho mixing 1.22 Mb ( 10000, 8) Initial potential from superposition of free atoms starting charge 125.99145, renormalised to 126.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 55.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 1.2 total cpu time spent up to now is 27.8 secs total energy = -875.45086329 Ry Harris-Foulkes estimate = -876.00820349 Ry estimated scf accuracy < 0.78152093 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 4.3 total cpu time spent up to now is 45.2 secs total energy = -875.28719020 Ry Harris-Foulkes estimate = -876.33972210 Ry estimated scf accuracy < 2.74990381 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.20E-04, avg # of iterations = 4.3 total cpu time spent up to now is 61.1 secs total energy = -875.77979481 Ry Harris-Foulkes estimate = -875.85383643 Ry estimated scf accuracy < 0.19443849 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-04, avg # of iterations = 2.5 total cpu time spent up to now is 73.1 secs total energy = -875.81652311 Ry Harris-Foulkes estimate = -875.82346320 Ry estimated scf accuracy < 0.01586997 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 2.9 total cpu time spent up to now is 86.1 secs total energy = -875.81996149 Ry Harris-Foulkes estimate = -875.82093275 Ry estimated scf accuracy < 0.00210515 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-06, avg # of iterations = 5.4 total cpu time spent up to now is 100.9 secs total energy = -875.82040545 Ry Harris-Foulkes estimate = -875.82041377 Ry estimated scf accuracy < 0.00004643 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.68E-08, avg # of iterations = 3.8 total cpu time spent up to now is 115.5 secs total energy = -875.82042189 Ry Harris-Foulkes estimate = -875.82042370 Ry estimated scf accuracy < 0.00000563 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-09, avg # of iterations = 2.4 total cpu time spent up to now is 127.4 secs total energy = -875.82042274 Ry Harris-Foulkes estimate = -875.82042276 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.56E-11, avg # of iterations = 4.7 total cpu time spent up to now is 147.0 secs total energy = -875.82042281 Ry Harris-Foulkes estimate = -875.82042282 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-11, avg # of iterations = 2.2 total cpu time spent up to now is 158.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11379 PWs) bands (ev): -44.2545 -44.2545 -44.2481 -44.2481 -44.2481 -44.2481 -44.1581 -44.1581 -44.1522 -44.1522 -44.1522 -44.1522 -21.8931 -21.8931 -21.8887 -21.8887 -21.8689 -21.8689 -21.7143 -21.7143 -21.7079 -21.7079 -21.6800 -21.6800 -19.9090 -19.9090 -19.8977 -19.8977 -19.8748 -19.8748 -19.7230 -19.7230 -19.6993 -19.6993 -19.6990 -19.6990 -19.6981 -19.6981 -19.6832 -19.6832 -19.6647 -19.6647 -19.4560 -19.4560 -19.4419 -19.4419 -19.4389 -19.4389 -4.1249 -4.1249 -3.6057 -3.6057 -2.6999 -2.6999 -2.6834 -2.6834 -2.6202 -2.6202 -2.5889 -2.5889 -2.5797 -2.5797 -2.2837 -2.2837 4.8619 4.8619 4.9214 4.9214 5.0124 5.0124 5.0538 5.0538 5.6637 5.6637 5.8362 5.8362 5.9024 5.9024 6.2626 6.2626 6.3175 6.3175 6.3679 6.3679 6.7288 6.7288 7.0584 7.0584 7.5591 7.5591 7.7261 7.7261 8.0323 8.0323 8.0398 8.0398 8.5665 8.5665 8.6031 8.6031 8.7115 8.7115 8.7468 8.7468 8.8237 8.8237 8.8758 8.8758 9.0640 9.0640 9.1107 9.1107 9.7887 9.7887 9.8412 9.8412 9.9624 9.9624 10.0399 10.0399 10.1189 10.1189 10.1469 10.1469 10.7212 10.7212 10.7373 10.7373 10.7620 10.7620 11.9115 11.9115 11.9701 11.9701 11.9813 11.9813 12.5284 12.5284 12.8293 12.8293 12.8513 12.8513 12.8649 12.8649 12.9032 12.9032 13.0420 13.0420 13.0743 13.0743 13.3165 13.3169 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 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 k = 0.0000 0.0000 0.4124 ( 11379 PWs) bands (ev): -44.2477 -44.2477 -44.2413 -44.2413 -44.2413 -44.2413 -44.1608 -44.1608 -44.1548 -44.1548 -44.1548 -44.1548 -21.8918 -21.8918 -21.8878 -21.8878 -21.8688 -21.8688 -21.7303 -21.7303 -21.7246 -21.7246 -21.6981 -21.6981 -19.9151 -19.9151 -19.9073 -19.9073 -19.8848 -19.8848 -19.7477 -19.7477 -19.7418 -19.7418 -19.7108 -19.7108 -19.6830 -19.6830 -19.6666 -19.6666 -19.6497 -19.6497 -19.4742 -19.4742 -19.4542 -19.4542 -19.4540 -19.4540 -3.9384 -3.9384 -3.5191 -3.5191 -2.6184 -2.6184 -2.6064 -2.6064 -2.5900 -2.5900 -2.4896 -2.4896 -2.4811 -2.4811 -2.2259 -2.2259 5.0313 5.0313 5.0856 5.0856 5.1084 5.1084 5.1565 5.1565 5.7011 5.7011 5.8933 5.8933 5.9602 5.9602 6.0270 6.0270 6.1975 6.1975 6.3032 6.3032 6.4360 6.4360 6.8720 6.8720 7.5708 7.5708 7.7141 7.7141 7.8332 7.8332 7.8343 7.8343 8.0246 8.0246 8.0442 8.0442 8.1776 8.1776 8.5164 8.5164 8.5260 8.5260 8.5708 8.5708 8.8123 8.8123 8.8472 8.8472 9.6693 9.6693 9.8120 9.8120 9.8191 9.8191 10.1590 10.1590 10.2075 10.2075 10.3901 10.3901 10.6855 10.6855 10.8500 10.8500 10.8711 10.8711 11.9618 11.9618 12.0363 12.0363 12.1745 12.1745 12.6384 12.6384 12.6413 12.6413 12.8234 12.8234 12.8735 12.8735 12.9634 12.9634 12.9823 12.9823 13.3030 13.3030 13.4112 13.4112 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 0.8788 0.8788 0.6067 0.6067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8248 ( 11390 PWs) bands (ev): -44.2295 -44.2295 -44.2235 -44.2235 -44.2235 -44.2235 -44.1694 -44.1694 -44.1636 -44.1636 -44.1636 -44.1636 -21.8848 -21.8848 -21.8818 -21.8818 -21.8642 -21.8642 -21.7726 -21.7726 -21.7683 -21.7683 -21.7456 -21.7456 -19.9243 -19.9243 -19.9213 -19.9213 -19.8987 -19.8987 -19.7991 -19.7991 -19.7953 -19.7953 -19.7712 -19.7712 -19.6544 -19.6544 -19.6367 -19.6367 -19.6197 -19.6197 -19.5137 -19.5137 -19.4907 -19.4907 -19.4847 -19.4847 -3.4703 -3.4703 -3.3212 -3.3212 -2.6004 -2.6004 -2.3757 -2.3757 -2.3630 -2.3630 -2.2643 -2.2643 -2.2587 -2.2587 -2.1027 -2.1027 4.8318 4.8318 5.0262 5.0262 5.0717 5.0717 5.0790 5.0790 5.3390 5.3390 5.3535 5.3535 6.2320 6.2320 6.2424 6.2424 6.2949 6.2949 6.4727 6.4727 6.4991 6.4991 6.7625 6.7625 7.3139 7.3139 7.3440 7.3440 7.3489 7.3489 7.5442 7.5442 7.6063 7.6063 7.6844 7.6844 7.8216 7.8216 7.8989 7.8989 7.9645 7.9645 7.9790 7.9790 8.0081 8.0081 8.1042 8.1042 9.5727 9.5727 9.5871 9.5871 9.7735 9.7735 9.8525 9.8525 9.9243 9.9243 10.6923 10.6923 11.2114 11.2114 11.4220 11.4220 11.4389 11.4389 12.1296 12.1296 12.1693 12.1693 12.2124 12.2124 12.6716 12.6716 12.6773 12.6773 12.8776 12.8776 12.9903 12.9903 13.0220 13.0220 13.3226 13.3226 13.4258 13.4258 13.5265 13.5265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2372 ( 11396 PWs) bands (ev): -44.2063 -44.2063 -44.2006 -44.2006 -44.2006 -44.2006 -44.1849 -44.1849 -44.1791 -44.1791 -44.1791 -44.1791 -21.8642 -21.8642 -21.8616 -21.8616 -21.8445 -21.8445 -21.8240 -21.8240 -21.8210 -21.8210 -21.8020 -21.8020 -19.9159 -19.9159 -19.9146 -19.9146 -19.8876 -19.8876 -19.8565 -19.8565 -19.8540 -19.8540 -19.8404 -19.8404 -19.6128 -19.6128 -19.5972 -19.5972 -19.5754 -19.5754 -19.5560 -19.5560 -19.5373 -19.5373 -19.5269 -19.5269 -3.1344 -3.1344 -3.0999 -3.0999 -2.4217 -2.4217 -2.1491 -2.1491 -2.1419 -2.1419 -2.1228 -2.1228 -2.0966 -2.0966 -2.0924 -2.0924 4.1016 4.1016 4.2930 4.2930 4.9430 4.9430 4.9942 4.9942 5.2583 5.2583 5.2907 5.2907 6.1235 6.1235 6.1270 6.1270 6.3755 6.3755 6.3912 6.3912 6.3980 6.3980 6.4379 6.4379 7.1277 7.1277 7.3045 7.3045 7.4023 7.4023 7.4228 7.4228 7.4850 7.4850 7.5868 7.5868 7.7294 7.7294 7.7476 7.7476 7.9835 7.9835 7.9983 7.9983 8.0171 8.0171 8.0523 8.0523 9.3293 9.3293 9.3420 9.3420 9.3715 9.3715 9.4190 9.4190 9.9739 9.9739 10.4079 10.4079 12.0454 12.0454 12.0534 12.0534 12.0813 12.0813 12.1101 12.1101 12.1840 12.1840 12.6319 12.6319 12.9641 12.9641 12.9795 12.9795 13.0430 13.0430 13.0603 13.0603 13.0740 13.0740 13.3978 13.3978 13.4302 13.4302 13.8302 13.8302 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11402 PWs) bands (ev): -44.2532 -44.2532 -44.2495 -44.2495 -44.2483 -44.2483 -44.1569 -44.1569 -44.1536 -44.1536 -44.1522 -44.1522 -21.8915 -21.8915 -21.8865 -21.8865 -21.8743 -21.8743 -21.7116 -21.7116 -21.7033 -21.7033 -21.6859 -21.6859 -19.9055 -19.9055 -19.8964 -19.8964 -19.8816 -19.8816 -19.7179 -19.7179 -19.7060 -19.7060 -19.6975 -19.6975 -19.6963 -19.6963 -19.6788 -19.6788 -19.6681 -19.6681 -19.4529 -19.4529 -19.4444 -19.4444 -19.4404 -19.4404 -4.0253 -4.0253 -3.7284 -3.7284 -2.8525 -2.8525 -2.8099 -2.8099 -2.6043 -2.6043 -2.4598 -2.4598 -2.4017 -2.4017 -2.2802 -2.2802 4.4233 4.4233 4.5274 4.5274 5.0335 5.0335 5.3286 5.3286 5.7060 5.7060 6.0560 6.0560 6.2369 6.2369 6.3179 6.3179 6.5964 6.5964 6.7580 6.7580 6.9098 6.9098 6.9435 6.9435 7.4233 7.4233 7.7413 7.7413 8.0155 8.0155 8.1642 8.1642 8.2038 8.2038 8.3383 8.3383 8.5920 8.5920 8.6699 8.6699 8.7081 8.7081 8.7817 8.7817 9.0465 9.0465 9.1218 9.1218 9.3765 9.3765 9.5325 9.5325 9.6661 9.6661 10.0260 10.0260 10.5146 10.5146 10.5658 10.5658 10.6209 10.6209 10.7357 10.7357 10.9062 10.9062 11.8128 11.8128 11.9504 11.9504 12.0214 12.0214 12.6192 12.6192 12.6582 12.6582 12.7342 12.7342 12.8388 12.8388 12.9328 12.9328 13.2473 13.2473 13.2685 13.2685 13.3753 13.3754 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 0.1049 0.1049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124 ( 11383 PWs) bands (ev): -44.2464 -44.2464 -44.2427 -44.2427 -44.2414 -44.2414 -44.1595 -44.1595 -44.1561 -44.1561 -44.1548 -44.1548 -21.8904 -21.8904 -21.8856 -21.8856 -21.8739 -21.8739 -21.7279 -21.7279 -21.7201 -21.7201 -21.7037 -21.7037 -19.9130 -19.9130 -19.9084 -19.9084 -19.8859 -19.8859 -19.7474 -19.7474 -19.7440 -19.7440 -19.7114 -19.7114 -19.6775 -19.6775 -19.6679 -19.6679 -19.6503 -19.6503 -19.4710 -19.4710 -19.4603 -19.4603 -19.4520 -19.4520 -3.8536 -3.8536 -3.6122 -3.6122 -2.7616 -2.7616 -2.7001 -2.7001 -2.5788 -2.5788 -2.3825 -2.3825 -2.3441 -2.3441 -2.2195 -2.2195 4.6658 4.6658 4.7490 4.7490 5.1714 5.1714 5.3772 5.3772 5.7702 5.7702 5.9829 5.9829 6.0817 6.0817 6.2733 6.2733 6.3288 6.3288 6.4438 6.4438 6.6076 6.6076 7.0530 7.0530 7.3502 7.3502 7.5499 7.5499 7.6242 7.6242 7.8191 7.8191 7.9323 7.9323 8.0500 8.0500 8.1152 8.1152 8.2078 8.2078 8.4086 8.4086 8.7060 8.7060 8.7844 8.7844 9.0288 9.0288 9.5992 9.5992 9.7543 9.7543 9.9130 9.9130 10.2050 10.2050 10.3548 10.3548 10.4800 10.4800 10.5791 10.5791 10.7900 10.7900 10.8928 10.8928 11.8844 11.8844 11.9988 11.9988 12.1007 12.1007 12.5536 12.5536 12.6596 12.6596 12.7883 12.7883 12.9415 12.9415 13.0482 13.0482 13.1081 13.1081 13.2213 13.2213 13.3311 13.3311 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 0.9983 0.9983 0.2389 0.2389 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8248 ( 11390 PWs) bands (ev): -44.2283 -44.2283 -44.2249 -44.2249 -44.2236 -44.2236 -44.1681 -44.1681 -44.1647 -44.1647 -44.1635 -44.1635 -21.8838 -21.8838 -21.8795 -21.8795 -21.8689 -21.8689 -21.7708 -21.7708 -21.7641 -21.7641 -21.7502 -21.7502 -19.9246 -19.9246 -19.9218 -19.9218 -19.8962 -19.8962 -19.8007 -19.8007 -19.7983 -19.7983 -19.7698 -19.7698 -19.6508 -19.6508 -19.6408 -19.6408 -19.6167 -19.6167 -19.5102 -19.5102 -19.4975 -19.4975 -19.4823 -19.4823 -3.4347 -3.4347 -3.3489 -3.3489 -2.5734 -2.5734 -2.4664 -2.4664 -2.4285 -2.4285 -2.2259 -2.2259 -2.1879 -2.1879 -2.0893 -2.0893 4.8855 4.8855 5.0261 5.0261 5.0791 5.0791 5.1501 5.1501 5.3036 5.3036 5.3802 5.3802 6.1000 6.1000 6.1416 6.1416 6.3530 6.3530 6.4808 6.4808 6.5644 6.5644 6.6802 6.6802 7.0311 7.0311 7.1460 7.1460 7.3526 7.3526 7.4127 7.4127 7.5790 7.5790 7.6762 7.6762 7.7848 7.7848 7.9789 7.9789 8.1477 8.1477 8.1983 8.1983 8.2686 8.2686 8.3890 8.3890 9.4801 9.4801 9.5570 9.5570 9.6759 9.6759 9.8484 9.8484 10.2118 10.2118 10.6768 10.6768 11.1102 11.1102 11.1940 11.1940 11.3115 11.3115 12.0731 12.0731 12.2648 12.2648 12.3790 12.3790 12.6440 12.6440 12.6807 12.6807 12.9258 12.9258 12.9653 12.9653 13.1117 13.1117 13.3179 13.3179 13.3337 13.3337 13.4742 13.4742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2372 ( 11409 PWs) bands (ev): -44.2055 -44.2055 -44.2021 -44.2021 -44.2006 -44.2006 -44.1833 -44.1833 -44.1802 -44.1802 -44.1791 -44.1791 -21.8635 -21.8635 -21.8596 -21.8596 -21.8501 -21.8501 -21.8227 -21.8227 -21.8161 -21.8161 -21.8052 -21.8052 -19.9146 -19.9146 -19.9126 -19.9126 -19.8862 -19.8862 -19.8613 -19.8613 -19.8580 -19.8580 -19.8375 -19.8375 -19.6088 -19.6088 -19.5988 -19.5988 -19.5748 -19.5748 -19.5542 -19.5542 -19.5438 -19.5438 -19.5240 -19.5240 -3.1271 -3.1271 -3.1072 -3.1072 -2.3770 -2.3770 -2.2399 -2.2399 -2.1583 -2.1583 -2.1394 -2.1394 -2.0664 -2.0664 -2.0440 -2.0440 4.0458 4.0458 4.1601 4.1601 4.9543 4.9543 5.1471 5.1471 5.3528 5.3528 5.4530 5.4530 6.0015 6.0015 6.1524 6.1524 6.2824 6.2824 6.4526 6.4526 6.5836 6.5836 6.7140 6.7140 6.9379 6.9379 7.0376 7.0376 7.1977 7.1977 7.3046 7.3046 7.4834 7.4834 7.5571 7.5571 7.6755 7.6755 7.7199 7.7199 7.9205 7.9205 7.9802 7.9802 8.1165 8.1165 8.1693 8.1693 9.2986 9.2986 9.3585 9.3585 9.4584 9.4584 9.5075 9.5075 10.0449 10.0449 10.3109 10.3109 11.8989 11.8989 11.9448 11.9448 12.0279 12.0279 12.0494 12.0494 12.4368 12.4368 12.8828 12.8828 12.9327 12.9327 12.9913 12.9913 13.0600 13.0600 13.1315 13.1315 13.1650 13.1650 13.4855 13.4855 13.5663 13.5663 13.6489 13.6490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11361 PWs) bands (ev): -44.2513 -44.2513 -44.2513 -44.2513 -44.2482 -44.2482 -44.1551 -44.1551 -44.1551 -44.1551 -44.1520 -44.1520 -21.8910 -21.8910 -21.8823 -21.8823 -21.8796 -21.8796 -21.7110 -21.7110 -21.6958 -21.6958 -21.6931 -21.6931 -19.9035 -19.9035 -19.8938 -19.8938 -19.8870 -19.8870 -19.7149 -19.7149 -19.7076 -19.7076 -19.6996 -19.6996 -19.6944 -19.6944 -19.6748 -19.6748 -19.6718 -19.6718 -19.4495 -19.4495 -19.4476 -19.4476 -19.4411 -19.4411 -3.8830 -3.8830 -3.8806 -3.8806 -2.9567 -2.9567 -2.6990 -2.6990 -2.6969 -2.6969 -2.3789 -2.3789 -2.3689 -2.3689 -2.2859 -2.2859 4.2202 4.2202 4.7121 4.7121 4.7560 4.7560 5.2608 5.2608 5.9524 5.9524 5.9554 5.9554 6.4142 6.4142 6.8044 6.8044 6.8085 6.8085 6.8089 6.8089 6.8512 6.8512 6.8549 6.8549 7.4248 7.4248 7.4768 7.4768 7.9095 7.9095 8.0030 8.0030 8.3910 8.3910 8.5135 8.5135 8.5250 8.5250 8.6512 8.6512 8.6588 8.6588 8.6767 8.6767 9.0073 9.0073 9.0155 9.0155 9.1703 9.1703 9.1860 9.1860 9.6010 9.6010 10.4299 10.4299 10.4532 10.4532 10.6391 10.6391 10.6724 10.6724 10.7168 10.7168 10.8952 10.8952 11.8048 11.8048 11.8448 11.8448 12.0811 12.0811 12.2805 12.2805 12.8002 12.8002 12.8066 12.8066 12.9231 12.9231 13.3587 13.3587 13.3670 13.3670 13.3705 13.3705 13.4013 13.4013 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 0.2081 0.2081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4124 ( 11409 PWs) bands (ev): -44.2446 -44.2446 -44.2446 -44.2446 -44.2415 -44.2415 -44.1579 -44.1579 -44.1579 -44.1579 -44.1548 -44.1548 -21.8900 -21.8900 -21.8815 -21.8815 -21.8790 -21.8790 -21.7274 -21.7274 -21.7130 -21.7130 -21.7105 -21.7105 -19.9109 -19.9109 -19.9101 -19.9101 -19.8865 -19.8865 -19.7467 -19.7467 -19.7457 -19.7457 -19.7117 -19.7117 -19.6730 -19.6730 -19.6703 -19.6703 -19.6506 -19.6506 -19.4676 -19.4676 -19.4643 -19.4643 -19.4519 -19.4519 -3.7355 -3.7355 -3.7336 -3.7336 -2.8389 -2.8389 -2.6382 -2.6382 -2.6348 -2.6348 -2.3276 -2.3276 -2.3166 -2.3166 -2.2191 -2.2191 4.4982 4.4982 4.9003 4.9003 4.9406 4.9406 5.3560 5.3560 5.9211 5.9211 5.9479 5.9479 6.1966 6.1966 6.3509 6.3509 6.3635 6.3635 6.7389 6.7389 6.8266 6.8266 6.8319 6.8319 7.3352 7.3352 7.3562 7.3562 7.6565 7.6565 7.7938 7.7938 7.8507 7.8507 7.8920 7.8920 8.1374 8.1374 8.1521 8.1521 8.2499 8.2499 8.8246 8.8246 8.9083 8.9083 9.0153 9.0153 9.6423 9.6423 9.7397 9.7397 9.7671 9.7671 10.3674 10.3674 10.4219 10.4219 10.4435 10.4435 10.6543 10.6543 10.6721 10.6721 10.8594 10.8594 11.8329 11.8329 11.9418 11.9418 11.9942 11.9942 12.5157 12.5157 12.8454 12.8454 12.8557 12.8557 13.0240 13.0240 13.0431 13.0431 13.1386 13.1386 13.2159 13.2159 13.3698 13.3698 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 0.7843 0.7843 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8248 ( 11397 PWs) bands (ev): -44.2267 -44.2267 -44.2267 -44.2267 -44.2235 -44.2235 -44.1664 -44.1664 -44.1664 -44.1664 -44.1635 -44.1635 -21.8836 -21.8836 -21.8757 -21.8757 -21.8736 -21.8736 -21.7705 -21.7705 -21.7579 -21.7579 -21.7560 -21.7560 -19.9253 -19.9253 -19.9213 -19.9213 -19.8951 -19.8951 -19.8006 -19.8006 -19.8006 -19.8006 -19.7692 -19.7692 -19.6484 -19.6484 -19.6433 -19.6433 -19.6156 -19.6156 -19.5062 -19.5062 -19.5025 -19.5025 -19.4817 -19.4817 -3.3900 -3.3900 -3.3894 -3.3894 -2.5409 -2.5409 -2.4908 -2.4908 -2.4860 -2.4860 -2.1916 -2.1916 -2.1814 -2.1814 -2.0840 -2.0840 4.9636 4.9636 4.9678 4.9678 5.0718 5.0718 5.2557 5.2557 5.2911 5.2911 5.3246 5.3246 6.1072 6.1072 6.1798 6.1798 6.1816 6.1816 6.5345 6.5345 6.5958 6.5958 6.6536 6.6536 6.8909 6.8909 7.2573 7.2573 7.2712 7.2712 7.3945 7.3945 7.4904 7.4904 7.4915 7.4915 7.9589 7.9589 8.0317 8.0317 8.2411 8.2411 8.2637 8.2637 8.3475 8.3475 8.4866 8.4866 9.5173 9.5173 9.5410 9.5410 9.5894 9.5894 9.8243 9.8243 10.4859 10.4859 10.4995 10.4995 11.1293 11.1293 11.1400 11.1400 11.1829 11.1829 11.9605 11.9605 12.3631 12.3631 12.3900 12.3900 12.7082 12.7082 12.8138 12.8138 12.8285 12.8285 13.0115 13.0115 13.0352 13.0352 13.2455 13.2455 13.4897 13.4897 13.5149 13.5149 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 1.2372 ( 11379 PWs) bands (ev): -44.2039 -44.2039 -44.2039 -44.2039 -44.2005 -44.2005 -44.1815 -44.1815 -44.1815 -44.1815 -44.1791 -44.1791 -21.8633 -21.8633 -21.8566 -21.8566 -21.8544 -21.8544 -21.8226 -21.8226 -21.8107 -21.8107 -21.8095 -21.8095 -19.9152 -19.9152 -19.9099 -19.9099 -19.8857 -19.8857 -19.8624 -19.8624 -19.8614 -19.8614 -19.8362 -19.8362 -19.6056 -19.6056 -19.6010 -19.6010 -19.5739 -19.5739 -19.5516 -19.5516 -19.5488 -19.5488 -19.5230 -19.5230 -3.1172 -3.1172 -3.1171 -3.1171 -2.3086 -2.3086 -2.3075 -2.3075 -2.2136 -2.2136 -2.0804 -2.0804 -2.0747 -2.0747 -2.0404 -2.0404 4.0609 4.0609 4.0639 4.0639 4.9399 4.9399 5.3516 5.3516 5.3796 5.3796 5.4252 5.4252 6.0378 6.0378 6.0656 6.0656 6.2818 6.2818 6.5599 6.5599 6.7057 6.7057 6.7270 6.7270 6.9201 6.9201 6.9684 6.9684 7.0060 7.0060 7.2230 7.2230 7.4647 7.4647 7.4814 7.4814 7.7424 7.7424 7.7912 7.7912 7.8745 7.8745 7.9158 7.9158 8.0262 8.0262 8.3049 8.3049 9.3519 9.3519 9.3752 9.3752 9.4065 9.4065 9.5219 9.5219 10.1815 10.1815 10.1874 10.1874 11.8495 11.8495 11.9640 11.9640 11.9765 11.9765 11.9855 11.9855 12.7114 12.7114 12.7209 12.7209 13.0641 13.0641 13.0718 13.0718 13.1038 13.1038 13.1957 13.1957 13.2633 13.2633 13.2647 13.2647 13.6246 13.6246 13.6411 13.6411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.8770 ev ! total energy = -875.82042281 Ry Harris-Foulkes estimate = -875.82042281 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -489.90619719 Ry hartree contribution = 294.00783365 Ry xc contribution = -163.80693466 Ry ewald contribution = -516.11468169 Ry smearing contrib. (-TS) = -0.00044293 Ry convergence has been achieved in 10 iterations Writing output data file Nb3Se4.save init_run : 5.41s CPU 5.51s WALL ( 1 calls) electrons : 150.44s CPU 151.66s WALL ( 1 calls) Called by init_run: wfcinit : 5.05s CPU 5.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 131.09s CPU 132.09s WALL ( 11 calls) sum_band : 18.22s CPU 18.38s WALL ( 11 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.09s CPU 0.10s WALL ( 11 calls) newd : 0.92s CPU 0.94s WALL ( 11 calls) mix_rho : 0.11s CPU 0.10s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.10s WALL ( 276 calls) cegterg : 129.40s CPU 130.35s WALL ( 132 calls) Called by sum_band: sum_band:bec : 1.14s CPU 1.15s WALL ( 132 calls) addusdens : 0.39s CPU 0.39s WALL ( 11 calls) Called by *egterg: h_psi : 89.52s CPU 90.42s WALL ( 573 calls) s_psi : 4.62s CPU 4.66s WALL ( 573 calls) g_psi : 0.06s CPU 0.07s WALL ( 429 calls) cdiaghg : 29.47s CPU 29.60s WALL ( 549 calls) cegterg:over : 4.34s CPU 4.35s WALL ( 429 calls) cegterg:upda : 2.53s CPU 2.56s WALL ( 429 calls) cegterg:last : 1.02s CPU 1.02s WALL ( 132 calls) cdiaghg:chol : 1.13s CPU 1.17s WALL ( 549 calls) cdiaghg:inve : 0.92s CPU 0.92s WALL ( 549 calls) cdiaghg:para : 2.04s CPU 2.02s WALL ( 1098 calls) Called by h_psi: h_psi:vloc : 81.34s CPU 82.18s WALL ( 573 calls) h_psi:vnl : 8.04s CPU 8.10s WALL ( 573 calls) add_vuspsi : 3.99s CPU 4.01s WALL ( 573 calls) General routines calbec : 5.48s CPU 5.53s WALL ( 705 calls) fft : 0.33s CPU 0.34s WALL ( 335 calls) ffts : 0.07s CPU 0.06s WALL ( 88 calls) fftw : 93.05s CPU 93.77s WALL ( 262424 calls) interpolate : 0.16s CPU 0.16s WALL ( 88 calls) Parallel routines fft_scatter : 57.07s CPU 57.75s WALL ( 262847 calls) PWSCF : 2m42.22s CPU 2m47.34s WALL This run was terminated on: 8:10: 6 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=