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 83 59 17 1845 1117 171 Max 84 60 18 1847 1134 173 Sum 5995 4315 1237 132951 81095 12435 bravais-lattice index = 14 lattice parameter (alat) = 18.0733 a.u. unit-cell volume = 1805.2499 (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)= 18.073339 celldm(2)= 1.000000 celldm(3)= 0.353095 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 0.353095 ) 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 2.832099 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 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 atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) Nb 13.00 92.90640 Nb( 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 ) ( -0.1765475 ) 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 ) ( -0.1765475 ) 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 ) ( -0.1765475 ) 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 ) ( 0.1765475 ) 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 ) ( 0.1765475 ) 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 ) ( 0.1765475 ) 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 0.4045856), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.8091713), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 1.2137569), wk = 0.0317460 k( 5) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0952381 k( 6) = ( 0.0000000 0.3849002 0.4045856), wk = 0.1904762 k( 7) = ( 0.0000000 0.3849002 0.8091713), wk = 0.1904762 k( 8) = ( 0.0000000 0.3849002 1.2137569), wk = 0.1904762 k( 9) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0317460 k( 10) = ( 0.3333333 0.5773503 0.4045856), wk = 0.0634921 k( 11) = ( 0.3333333 0.5773503 0.8091713), wk = 0.0634921 k( 12) = ( 0.3333333 0.5773503 1.2137569), 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: 132951 G-vectors FFT dimensions: ( 96, 96, 36) Smooth grid: 81095 G-vectors FFT dimensions: ( 80, 80, 30) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.67 Mb ( 288, 152) NL pseudopotentials 1.05 Mb ( 144, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.01 Mb ( 1847) G-vector shells 0.01 Mb ( 916) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.67 Mb ( 288, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 1.12 Mb ( 9216, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 125.99179, renormalised to 126.00000 Starting wfc are 220 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.62E-04, avg # of iterations = 2.0 total cpu time spent up to now is 29.2 secs total energy = -876.63725202 Ry Harris-Foulkes estimate = -877.10352710 Ry estimated scf accuracy < 0.70722669 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.7 total cpu time spent up to now is 44.6 secs total energy = -876.61278746 Ry Harris-Foulkes estimate = -877.13489451 Ry estimated scf accuracy < 1.10098254 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-04, avg # of iterations = 3.2 total cpu time spent up to now is 58.1 secs total energy = -876.83877173 Ry Harris-Foulkes estimate = -876.96646184 Ry estimated scf accuracy < 0.37466893 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.97E-04, avg # of iterations = 2.3 total cpu time spent up to now is 69.3 secs total energy = -876.90043369 Ry Harris-Foulkes estimate = -876.90545485 Ry estimated scf accuracy < 0.01099609 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-06, avg # of iterations = 5.2 total cpu time spent up to now is 85.5 secs total energy = -876.90404970 Ry Harris-Foulkes estimate = -876.90570685 Ry estimated scf accuracy < 0.00376007 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.98E-06, avg # of iterations = 2.5 total cpu time spent up to now is 97.3 secs total energy = -876.90468064 Ry Harris-Foulkes estimate = -876.90474740 Ry estimated scf accuracy < 0.00020731 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-07, avg # of iterations = 4.1 total cpu time spent up to now is 111.4 secs total energy = -876.90474047 Ry Harris-Foulkes estimate = -876.90474472 Ry estimated scf accuracy < 0.00001249 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.91E-09, avg # of iterations = 2.3 total cpu time spent up to now is 123.2 secs total energy = -876.90474166 Ry Harris-Foulkes estimate = -876.90474217 Ry estimated scf accuracy < 0.00000148 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-09, avg # of iterations = 3.2 total cpu time spent up to now is 139.2 secs total energy = -876.90474204 Ry Harris-Foulkes estimate = -876.90474204 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 3.2 total cpu time spent up to now is 155.0 secs total energy = -876.90474204 Ry Harris-Foulkes estimate = -876.90474205 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.00E-12, avg # of iterations = 2.4 total cpu time spent up to now is 166.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10131 PWs) bands (ev): -43.8552 -43.8552 -43.8461 -43.8461 -43.8461 -43.8461 -43.6517 -43.6517 -43.6432 -43.6432 -43.6432 -43.6432 -21.5309 -21.5309 -21.5271 -21.5271 -21.4995 -21.4995 -21.2184 -21.2184 -21.2101 -21.2101 -21.1694 -21.1694 -19.5946 -19.5946 -19.5900 -19.5900 -19.5634 -19.5634 -19.2756 -19.2756 -19.2630 -19.2630 -19.2454 -19.2454 -19.2389 -19.2389 -19.2286 -19.2286 -19.1760 -19.1760 -18.8700 -18.8700 -18.8572 -18.8572 -18.8542 -18.8542 -3.6198 -3.6198 -3.0477 -3.0477 -2.0011 -2.0011 -1.9892 -1.9892 -1.9785 -1.9785 -1.9112 -1.9112 -1.9011 -1.9011 -1.6209 -1.6209 5.0442 5.0442 5.0448 5.0448 5.3038 5.3038 5.3136 5.3136 5.9889 5.9889 6.0105 6.0105 6.0395 6.0395 6.5608 6.5608 6.5934 6.5934 6.7009 6.7009 6.8289 6.8289 7.0021 7.0021 7.7331 7.7331 8.0254 8.0254 8.0788 8.0788 8.0835 8.0835 8.7090 8.7090 8.7136 8.7136 8.8735 8.8735 9.0157 9.0157 9.0245 9.0245 9.0355 9.0355 9.0738 9.0738 9.1872 9.1872 9.8730 9.8730 10.0931 10.0931 10.1021 10.1021 10.1281 10.1281 10.4513 10.4513 10.4746 10.4746 10.9235 10.9235 11.0278 11.0278 11.0570 11.0570 12.5572 12.5572 12.8361 12.8361 12.8943 12.8943 13.0998 13.0998 13.2796 13.2796 13.3163 13.3163 13.4073 13.4073 13.4313 13.4313 13.4577 13.4577 13.4823 13.4823 13.7099 13.7099 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 0.9920 0.9920 0.9355 0.9355 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4046 ( 10100 PWs) bands (ev): -43.8423 -43.8423 -43.8331 -43.8331 -43.8331 -43.8331 -43.6590 -43.6590 -43.6501 -43.6501 -43.6501 -43.6501 -21.5282 -21.5282 -21.5250 -21.5250 -21.4986 -21.4986 -21.2460 -21.2460 -21.2389 -21.2389 -21.2003 -21.2003 -19.6056 -19.6056 -19.6049 -19.6049 -19.5766 -19.5766 -19.3207 -19.3207 -19.3115 -19.3115 -19.2741 -19.2741 -19.2040 -19.2040 -19.1901 -19.1901 -19.1540 -19.1540 -18.8900 -18.8900 -18.8731 -18.8731 -18.8664 -18.8664 -3.4271 -3.4271 -2.9720 -2.9720 -2.0000 -2.0000 -1.9122 -1.9122 -1.8906 -1.8906 -1.8111 -1.8111 -1.8016 -1.8016 -1.5675 -1.5675 5.2197 5.2197 5.2215 5.2215 5.3684 5.3684 5.3752 5.3752 6.0232 6.0232 6.0703 6.0703 6.0974 6.0974 6.1168 6.1168 6.4750 6.4750 6.4984 6.4984 6.5156 6.5156 7.2531 7.2531 7.8020 7.8020 7.9693 7.9693 7.9811 7.9811 7.9945 7.9945 8.1782 8.1782 8.1899 8.1899 8.3916 8.3916 8.8012 8.8012 8.8066 8.8066 8.8225 8.8225 8.8654 8.8654 8.9301 8.9301 9.6657 9.6657 10.1124 10.1124 10.1223 10.1223 10.5243 10.5243 10.5374 10.5374 10.5763 10.5763 10.8622 10.8622 11.0633 11.0633 11.0717 11.0717 12.7146 12.7146 12.7294 12.7294 12.7613 12.7613 13.2891 13.2891 13.3033 13.3033 13.3369 13.3369 13.3407 13.3407 13.5591 13.5592 13.6767 13.6767 13.8996 13.9001 13.9658 13.9659 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 0.9012 0.9012 0.8310 0.8310 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8092 ( 10112 PWs) bands (ev): -43.8076 -43.8076 -43.7986 -43.7986 -43.7986 -43.7986 -43.6808 -43.6808 -43.6719 -43.6719 -43.6719 -43.6719 -21.5155 -21.5155 -21.5134 -21.5134 -21.4893 -21.4893 -21.3199 -21.3199 -21.3150 -21.3150 -21.2822 -21.2822 -19.6164 -19.6164 -19.6120 -19.6120 -19.5849 -19.5849 -19.3988 -19.3988 -19.3915 -19.3915 -19.3613 -19.3613 -19.1486 -19.1486 -19.1351 -19.1351 -19.1030 -19.1030 -18.9368 -18.9368 -18.9156 -18.9156 -18.9018 -18.9018 -2.9504 -2.9504 -2.8000 -2.8000 -2.0087 -2.0087 -1.6934 -1.6934 -1.6761 -1.6761 -1.5868 -1.5868 -1.5803 -1.5803 -1.4570 -1.4570 5.0127 5.0127 5.2034 5.2034 5.2124 5.2124 5.2765 5.2765 5.5125 5.5125 5.5176 5.5176 6.3341 6.3341 6.3436 6.3436 6.6610 6.6610 6.7240 6.7240 6.7343 6.7343 7.0936 7.0936 7.5118 7.5118 7.5236 7.5236 7.6728 7.6728 7.8777 7.8777 7.8811 7.8811 7.9019 7.9019 8.0153 8.0153 8.2248 8.2248 8.2533 8.2533 8.2681 8.2681 8.2861 8.2861 8.3119 8.3119 9.9049 9.9049 9.9274 9.9274 9.9511 9.9511 10.2496 10.2496 10.3045 10.3045 10.8949 10.8949 11.3591 11.3591 11.7231 11.7231 11.7236 11.7236 12.7320 12.7320 12.8331 12.8331 12.8559 12.8559 13.3917 13.3917 13.3980 13.3980 13.4885 13.4885 13.5008 13.5008 13.7144 13.7144 14.1280 14.1280 14.1495 14.1496 14.2880 14.2881 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 1.2138 ( 10184 PWs) bands (ev): -43.7621 -43.7621 -43.7529 -43.7529 -43.7529 -43.7529 -43.7169 -43.7169 -43.7076 -43.7076 -43.7076 -43.7076 -21.4797 -21.4797 -21.4777 -21.4777 -21.4545 -21.4545 -21.4095 -21.4095 -21.4069 -21.4069 -21.3801 -21.3801 -19.5869 -19.5869 -19.5815 -19.5815 -19.5488 -19.5488 -19.4884 -19.4884 -19.4831 -19.4831 -19.4661 -19.4661 -19.0815 -19.0815 -19.0684 -19.0684 -19.0334 -19.0334 -18.9961 -18.9961 -18.9787 -18.9787 -18.9604 -18.9604 -2.6335 -2.6335 -2.5938 -2.5938 -1.8261 -1.8261 -1.4989 -1.4989 -1.4773 -1.4773 -1.4671 -1.4671 -1.4242 -1.4242 -1.4207 -1.4207 4.3339 4.3339 4.5315 4.5315 5.1429 5.1429 5.1595 5.1595 5.4905 5.4905 5.5040 5.5040 6.2148 6.2148 6.2188 6.2188 6.5555 6.5555 6.5636 6.5636 6.7065 6.7065 6.7919 6.7919 7.4264 7.4264 7.5541 7.5541 7.5600 7.5600 7.7079 7.7079 7.7853 7.7853 7.8044 7.8044 8.0874 8.0874 8.1481 8.1481 8.2573 8.2573 8.2621 8.2621 8.2972 8.2972 8.3046 8.3046 9.7150 9.7150 9.7363 9.7363 9.7765 9.7765 9.8148 9.8148 10.2465 10.2465 10.6945 10.6945 12.4887 12.4887 12.5696 12.5696 12.5847 12.5847 12.7950 12.7950 12.8206 12.8206 13.3318 13.3318 13.4425 13.4425 13.4885 13.4885 13.4993 13.4993 13.7050 13.7050 13.7243 13.7243 14.1270 14.1270 14.1773 14.1773 14.3854 14.3854 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 ( 10098 PWs) bands (ev): -43.8532 -43.8532 -43.8479 -43.8479 -43.8460 -43.8460 -43.6499 -43.6499 -43.6449 -43.6449 -43.6430 -43.6430 -21.5293 -21.5293 -21.5233 -21.5233 -21.5066 -21.5066 -21.2148 -21.2148 -21.2033 -21.2033 -21.1781 -21.1781 -19.5922 -19.5922 -19.5858 -19.5858 -19.5697 -19.5697 -19.2762 -19.2762 -19.2697 -19.2697 -19.2549 -19.2549 -19.2325 -19.2325 -19.2097 -19.2097 -19.1830 -19.1830 -18.8674 -18.8674 -18.8596 -18.8596 -18.8559 -18.8559 -3.5090 -3.5090 -3.1810 -3.1810 -2.1832 -2.1832 -2.1381 -2.1381 -1.9608 -1.9608 -1.7812 -1.7812 -1.7014 -1.7014 -1.5857 -1.5857 4.6750 4.6750 4.7471 4.7471 5.2766 5.2766 5.5669 5.5669 5.8726 5.8726 6.2097 6.2097 6.4823 6.4823 6.5218 6.5218 6.7254 6.7254 6.8788 6.8788 6.9314 6.9314 7.3072 7.3072 7.6466 7.6466 8.0292 8.0292 8.0594 8.0594 8.3016 8.3016 8.3958 8.3958 8.5058 8.5058 8.7221 8.7221 8.8291 8.8291 8.8392 8.8392 9.0462 9.0462 9.1752 9.1752 9.1911 9.1911 9.4447 9.4447 9.6120 9.6120 9.9389 9.9389 10.3149 10.3149 10.7575 10.7575 10.7850 10.7850 10.8444 10.8444 10.9597 10.9597 11.2056 11.2056 12.4522 12.4522 12.5320 12.5320 12.9232 12.9232 12.9996 12.9996 13.2314 13.2314 13.3326 13.3326 13.5155 13.5155 13.5803 13.5803 13.6064 13.6064 13.8227 13.8227 14.0244 14.0246 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 0.9999 0.9999 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4046 ( 10127 PWs) bands (ev): -43.8405 -43.8405 -43.8352 -43.8352 -43.8332 -43.8332 -43.6570 -43.6570 -43.6520 -43.6520 -43.6503 -43.6503 -21.5270 -21.5270 -21.5211 -21.5211 -21.5052 -21.5052 -21.2430 -21.2430 -21.2322 -21.2322 -21.2085 -21.2085 -19.6061 -19.6061 -19.6047 -19.6047 -19.5751 -19.5751 -19.3208 -19.3208 -19.3152 -19.3152 -19.2784 -19.2784 -19.1966 -19.1966 -19.1856 -19.1856 -19.1576 -19.1576 -18.8878 -18.8878 -18.8784 -18.8784 -18.8651 -18.8651 -3.3342 -3.3342 -3.0716 -3.0716 -2.1001 -2.1001 -2.0298 -2.0298 -1.9404 -1.9404 -1.7096 -1.7096 -1.6467 -1.6467 -1.5299 -1.5299 4.9172 4.9172 4.9689 4.9689 5.3965 5.3965 5.5856 5.5856 5.9195 5.9195 6.0987 6.0987 6.2248 6.2248 6.3414 6.3414 6.5006 6.5006 6.6665 6.6665 6.8120 6.8120 7.4238 7.4238 7.5543 7.5543 7.7660 7.7660 7.7925 7.7925 8.0504 8.0504 8.1305 8.1305 8.3161 8.3161 8.3355 8.3355 8.4875 8.4875 8.5630 8.5630 8.8990 8.8990 8.9825 8.9825 9.1737 9.1737 9.6671 9.6671 10.0246 10.0246 10.1562 10.1562 10.4835 10.4835 10.6411 10.6411 10.6634 10.6634 10.7882 10.7882 10.9986 10.9986 11.1105 11.1105 12.5788 12.5788 12.6542 12.6542 12.7111 12.7111 13.1669 13.1669 13.1925 13.1925 13.4072 13.4072 13.4999 13.4999 13.6000 13.6000 13.8243 13.8243 13.8717 13.8718 13.9923 13.9923 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 0.9991 0.9991 0.2212 0.2212 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8092 ( 10142 PWs) bands (ev): -43.8060 -43.8060 -43.8007 -43.8007 -43.7987 -43.7987 -43.6789 -43.6789 -43.6737 -43.6737 -43.6720 -43.6720 -21.5151 -21.5151 -21.5094 -21.5094 -21.4953 -21.4953 -21.3181 -21.3181 -21.3087 -21.3087 -21.2888 -21.2888 -19.6182 -19.6182 -19.6127 -19.6127 -19.5796 -19.5796 -19.4004 -19.4004 -19.3955 -19.3955 -19.3607 -19.3607 -19.1448 -19.1448 -19.1373 -19.1373 -19.1005 -19.1005 -18.9345 -18.9345 -18.9225 -18.9225 -18.8991 -18.8991 -2.9145 -2.9145 -2.8280 -2.8280 -1.9591 -1.9591 -1.8166 -1.8166 -1.7552 -1.7552 -1.5662 -1.5662 -1.5012 -1.5012 -1.4105 -1.4105 5.0612 5.0612 5.1924 5.1924 5.2395 5.2395 5.2964 5.2964 5.5025 5.5025 5.5700 5.5700 6.2939 6.2939 6.3502 6.3502 6.5579 6.5579 6.6889 6.6889 6.8022 6.8022 6.9529 6.9529 7.2049 7.2049 7.3717 7.3717 7.6497 7.6497 7.7064 7.7064 7.8664 7.8664 7.9993 7.9993 8.0373 8.0373 8.2655 8.2655 8.3899 8.3899 8.4469 8.4469 8.5700 8.5700 8.6625 8.6625 9.7508 9.7508 9.9141 9.9141 9.9684 9.9684 10.1975 10.1975 10.5238 10.5238 10.8905 10.8905 11.3328 11.3328 11.4764 11.4764 11.5973 11.5973 12.7608 12.7608 12.8367 12.8367 12.9877 12.9877 13.2057 13.2057 13.3199 13.3199 13.5622 13.5622 13.6397 13.6397 13.7703 13.7703 13.9554 13.9554 14.0836 14.0836 14.1411 14.1411 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 1.2138 ( 10172 PWs) bands (ev): -43.7603 -43.7603 -43.7551 -43.7551 -43.7529 -43.7529 -43.7144 -43.7144 -43.7093 -43.7093 -43.7077 -43.7077 -21.4797 -21.4797 -21.4738 -21.4738 -21.4610 -21.4610 -21.4089 -21.4089 -21.4002 -21.4002 -21.3848 -21.3848 -19.5849 -19.5849 -19.5799 -19.5799 -19.5457 -19.5457 -19.4953 -19.4953 -19.4888 -19.4888 -19.4616 -19.4616 -19.0771 -19.0771 -19.0686 -19.0686 -19.0322 -19.0322 -18.9967 -18.9967 -18.9858 -18.9858 -18.9566 -18.9566 -2.6241 -2.6241 -2.6010 -2.6010 -1.7768 -1.7768 -1.6145 -1.6145 -1.4889 -1.4889 -1.4768 -1.4768 -1.3901 -1.3901 -1.3699 -1.3699 4.2652 4.2652 4.3846 4.3846 5.1149 5.1149 5.3169 5.3169 5.5543 5.5543 5.6413 5.6413 6.2580 6.2580 6.3546 6.3546 6.5746 6.5746 6.6350 6.6350 6.8622 6.8622 6.9275 6.9275 7.1572 7.1572 7.2004 7.2004 7.4310 7.4310 7.5362 7.5362 7.7604 7.7604 7.9266 7.9266 7.9785 7.9785 8.0083 8.0083 8.2259 8.2259 8.2624 8.2624 8.4178 8.4178 8.4501 8.4501 9.6891 9.6891 9.7667 9.7667 9.8574 9.8574 9.8926 9.8926 10.3298 10.3298 10.5981 10.5981 12.3456 12.3456 12.3991 12.3991 12.5321 12.5321 12.6705 12.6705 12.9368 12.9368 13.4397 13.4397 13.5183 13.5183 13.5529 13.5529 13.6239 13.6239 13.7545 13.7545 13.8663 13.8663 14.1441 14.1441 14.2247 14.2248 14.4230 14.4231 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 ( 10122 PWs) bands (ev): -43.8508 -43.8508 -43.8508 -43.8508 -43.8458 -43.8458 -43.6474 -43.6474 -43.6474 -43.6474 -43.6432 -43.6432 -21.5292 -21.5292 -21.5167 -21.5167 -21.5143 -21.5143 -21.2140 -21.2140 -21.1924 -21.1924 -21.1888 -21.1888 -19.5915 -19.5915 -19.5791 -19.5791 -19.5771 -19.5771 -19.2771 -19.2771 -19.2712 -19.2712 -19.2586 -19.2586 -19.2294 -19.2294 -19.1956 -19.1956 -19.1936 -19.1936 -18.8642 -18.8642 -18.8627 -18.8627 -18.8567 -18.8567 -3.3514 -3.3514 -3.3484 -3.3484 -2.2867 -2.2867 -2.0476 -2.0476 -2.0457 -2.0457 -1.6930 -1.6930 -1.6789 -1.6789 -1.5740 -1.5740 4.4567 4.4567 4.9917 4.9917 5.0021 5.0021 5.4633 5.4633 6.1218 6.1218 6.1355 6.1355 6.5293 6.5293 6.7820 6.7820 6.7823 6.7823 7.0738 7.0738 7.1084 7.1084 7.1212 7.1212 7.8378 7.8378 7.8399 7.8399 7.9668 7.9668 8.0397 8.0397 8.6569 8.6569 8.7072 8.7072 8.7396 8.7396 8.7788 8.7788 8.7853 8.7853 9.0032 9.0032 9.1432 9.1432 9.1463 9.1463 9.1501 9.1501 9.1558 9.1558 9.8641 9.8641 10.7134 10.7134 10.7314 10.7314 10.8446 10.8446 10.8573 10.8573 10.9323 10.9323 11.2032 11.2032 12.3758 12.3758 12.4014 12.4014 12.7033 12.7033 12.9963 12.9963 13.5162 13.5162 13.5345 13.5345 13.5817 13.5817 13.6990 13.6990 13.7022 13.7022 13.8270 13.8270 14.1849 14.1862 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 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4046 ( 10116 PWs) bands (ev): -43.8379 -43.8379 -43.8379 -43.8379 -43.8332 -43.8332 -43.6544 -43.6544 -43.6544 -43.6544 -43.6503 -43.6503 -21.5269 -21.5269 -21.5147 -21.5147 -21.5126 -21.5126 -21.2424 -21.2424 -21.2219 -21.2219 -21.2186 -21.2186 -19.6066 -19.6066 -19.6042 -19.6042 -19.5743 -19.5743 -19.3202 -19.3202 -19.3175 -19.3175 -19.2804 -19.2804 -19.1933 -19.1933 -19.1823 -19.1823 -19.1604 -19.1604 -18.8850 -18.8850 -18.8823 -18.8823 -18.8647 -18.8647 -3.2054 -3.2054 -3.2031 -3.2031 -2.1692 -2.1692 -1.9940 -1.9940 -1.9903 -1.9903 -1.6465 -1.6465 -1.6315 -1.6315 -1.5123 -1.5123 4.7424 4.7424 5.1613 5.1613 5.1685 5.1685 5.5538 5.5538 6.0699 6.0699 6.0718 6.0718 6.2686 6.2686 6.4316 6.4316 6.4389 6.4389 6.9545 6.9545 7.0810 7.0810 7.0890 7.0890 7.6721 7.6721 7.6796 7.6796 7.7592 7.7592 7.9757 7.9757 8.0952 8.0952 8.1019 8.1019 8.3943 8.3943 8.3978 8.3978 8.5479 8.5479 9.0548 9.0548 9.0833 9.0833 9.1157 9.1157 9.8425 9.8425 9.8619 9.8619 9.9692 9.9692 10.6204 10.6204 10.6239 10.6239 10.7258 10.7258 10.9020 10.9020 10.9210 10.9210 11.0297 11.0297 12.5281 12.5281 12.5485 12.5485 12.5776 12.5776 13.2493 13.2493 13.4062 13.4062 13.4205 13.4205 13.5668 13.5668 13.7320 13.7320 13.7356 13.7356 13.8386 13.8386 14.0352 14.0354 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 0.9908 0.9908 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.8092 ( 10182 PWs) bands (ev): -43.8036 -43.8036 -43.8036 -43.8036 -43.7989 -43.7989 -43.6764 -43.6764 -43.6764 -43.6764 -43.6721 -43.6721 -21.5151 -21.5151 -21.5036 -21.5036 -21.5018 -21.5018 -21.3179 -21.3179 -21.2999 -21.2999 -21.2972 -21.2972 -19.6199 -19.6199 -19.6119 -19.6119 -19.5774 -19.5774 -19.4000 -19.4000 -19.3988 -19.3988 -19.3605 -19.3605 -19.1430 -19.1430 -19.1382 -19.1382 -19.0994 -19.0994 -18.9316 -18.9316 -18.9273 -18.9273 -18.8982 -18.8982 -2.8695 -2.8695 -2.8688 -2.8688 -1.8747 -1.8747 -1.8634 -1.8634 -1.8563 -1.8563 -1.5199 -1.5199 -1.5064 -1.5064 -1.3915 -1.3915 5.1447 5.1447 5.1449 5.1449 5.1892 5.1892 5.4340 5.4340 5.4390 5.4390 5.5581 5.5581 6.3308 6.3308 6.3994 6.3994 6.4007 6.4007 6.7549 6.7549 6.8269 6.8269 6.8307 6.8307 7.0687 7.0687 7.5042 7.5042 7.5099 7.5099 7.6984 7.6984 7.8013 7.8013 7.8082 7.8082 8.3077 8.3077 8.3107 8.3107 8.5065 8.5065 8.5151 8.5151 8.5475 8.5475 8.8048 8.8048 9.7956 9.7956 9.8067 9.8067 10.0087 10.0087 10.1360 10.1360 10.7389 10.7389 10.7534 10.7534 11.3998 11.3998 11.4003 11.4003 11.4505 11.4505 12.6466 12.6466 13.0005 13.0005 13.0040 13.0040 13.2506 13.2506 13.2571 13.2571 13.3977 13.3977 13.7620 13.7620 13.7824 13.7824 13.8713 13.8713 14.1294 14.1294 14.2364 14.2365 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 1.2138 ( 10167 PWs) bands (ev): -43.7578 -43.7578 -43.7578 -43.7578 -43.7530 -43.7530 -43.7117 -43.7117 -43.7117 -43.7117 -43.7076 -43.7076 -21.4797 -21.4797 -21.4691 -21.4691 -21.4669 -21.4669 -21.4090 -21.4090 -21.3929 -21.3929 -21.3909 -21.3909 -19.5856 -19.5856 -19.5767 -19.5767 -19.5448 -19.5448 -19.4955 -19.4955 -19.4946 -19.4946 -19.4597 -19.4597 -19.0750 -19.0750 -19.0687 -19.0687 -19.0314 -19.0314 -18.9948 -18.9948 -18.9914 -18.9914 -18.9550 -18.9550 -2.6122 -2.6122 -2.6119 -2.6119 -1.7004 -1.7004 -1.6993 -1.6993 -1.5468 -1.5468 -1.4073 -1.4073 -1.3997 -1.3997 -1.3649 -1.3649 4.2786 4.2786 4.2801 4.2801 5.0787 5.0787 5.5464 5.5464 5.5577 5.5577 5.5740 5.5740 6.3805 6.3805 6.3944 6.3944 6.5438 6.5438 6.7439 6.7439 6.9399 6.9399 6.9411 6.9411 7.0617 7.0617 7.1901 7.1901 7.1908 7.1908 7.4275 7.4275 7.7749 7.7749 7.7859 7.7859 8.0756 8.0756 8.0816 8.0816 8.1581 8.1581 8.2764 8.2764 8.3058 8.3058 8.6008 8.6008 9.7239 9.7239 9.7366 9.7366 9.8633 9.8633 9.8982 9.8982 10.4737 10.4737 10.4768 10.4768 12.2626 12.2626 12.4300 12.4300 12.4527 12.4527 12.5509 12.5509 13.2192 13.2192 13.2205 13.2205 13.6026 13.6026 13.6255 13.6255 13.7150 13.7150 13.8568 13.8568 13.9813 13.9813 13.9908 13.9908 14.3435 14.3435 14.3471 14.3471 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 11.0934 ev ! total energy = -876.90474204 Ry Harris-Foulkes estimate = -876.90474204 Ry estimated scf accuracy < 1.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -473.71652245 Ry hartree contribution = 288.45825023 Ry xc contribution = -152.97793706 Ry ewald contribution = -538.66826279 Ry smearing contrib. (-TS) = -0.00026998 Ry convergence has been achieved in 11 iterations Writing output data file Nb3S4.save init_run : 5.28s CPU 5.39s WALL ( 1 calls) electrons : 157.28s CPU 158.63s WALL ( 1 calls) Called by init_run: wfcinit : 4.83s CPU 4.90s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 135.06s CPU 136.18s WALL ( 12 calls) sum_band : 20.12s CPU 20.27s WALL ( 12 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.09s CPU 0.10s WALL ( 12 calls) newd : 2.01s CPU 2.02s WALL ( 12 calls) mix_rho : 0.08s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.14s WALL ( 300 calls) cegterg : 132.05s CPU 133.08s WALL ( 144 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.48s WALL ( 144 calls) addusdens : 0.64s CPU 0.65s WALL ( 12 calls) Called by *egterg: h_psi : 88.59s CPU 89.67s WALL ( 602 calls) s_psi : 8.52s CPU 8.55s WALL ( 602 calls) g_psi : 0.06s CPU 0.07s WALL ( 446 calls) cdiaghg : 29.04s CPU 29.13s WALL ( 578 calls) cegterg:over : 4.40s CPU 4.37s WALL ( 446 calls) cegterg:upda : 2.42s CPU 2.40s WALL ( 446 calls) cegterg:last : 1.07s CPU 1.06s WALL ( 144 calls) cdiaghg:chol : 1.18s CPU 1.17s WALL ( 578 calls) cdiaghg:inve : 0.91s CPU 0.91s WALL ( 578 calls) cdiaghg:para : 2.03s CPU 2.08s WALL ( 1156 calls) Called by h_psi: h_psi:vloc : 75.16s CPU 76.15s WALL ( 602 calls) h_psi:vnl : 13.35s CPU 13.42s WALL ( 602 calls) add_vuspsi : 7.05s CPU 7.13s WALL ( 602 calls) General routines calbec : 8.64s CPU 8.66s WALL ( 746 calls) fft : 0.32s CPU 0.32s WALL ( 366 calls) ffts : 0.08s CPU 0.06s WALL ( 96 calls) fftw : 86.14s CPU 87.40s WALL ( 282828 calls) interpolate : 0.16s CPU 0.14s WALL ( 96 calls) Parallel routines fft_scatter : 57.76s CPU 58.50s WALL ( 283290 calls) PWSCF : 2m49.33s CPU 2m52.26s WALL This run was terminated on: 8:10:10 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=