Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:46:37 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 81 53 14 2543 1328 194 Max 82 54 15 2548 1345 199 Sum 5875 3829 1069 183281 96265 14107 bravais-lattice index = 14 lattice parameter (alat) = 16.6674 a.u. unit-cell volume = 2018.5861 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 138.00 number of Kohn-Sham states= 166 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 16.667383 celldm(2)= 1.000000 celldm(3)= 0.503401 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 0.503401 ) 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 1.986486 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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) Mo 14.00 95.94000 Mo( 1.00) Rb 9.00 85.46780 Rb( 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 ) ( 0.2517007 ) 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 ) ( 0.2517007 ) 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 ) ( 0.2517007 ) 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 ) ( 0.2517007 ) 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 ) ( 0.2517007 ) 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 ) ( 0.2517007 ) 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= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3972973), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.7945946), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.3972973), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.7945946), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.3972973), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.7945946), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3333333 0.2000000), wk = 0.2666667 k( 6) = ( 0.0000000 0.3333333 0.4000000), wk = 0.2666667 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0888889 k( 9) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0888889 Dense grid: 183281 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 96265 G-vectors FFT dimensions: ( 75, 75, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 354, 166) NL pseudopotentials 1.29 Mb ( 177, 476) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2545) G-vector shells 0.01 Mb ( 1247) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.59 Mb ( 354, 664) Each subspace H/S matrix 0.18 Mb ( 110, 110) Each matrix 2.41 Mb ( 476, 2, 166) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 137.94873, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 78.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 18.1 secs total energy = -1080.25030879 Ry Harris-Foulkes estimate = -1082.49354745 Ry estimated scf accuracy < 2.74981230 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.4 total cpu time spent up to now is 36.1 secs total energy = -1074.37569519 Ry Harris-Foulkes estimate = -1086.63114978 Ry estimated scf accuracy < 56.64380584 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.99E-03, avg # of iterations = 5.0 total cpu time spent up to now is 55.1 secs total energy = -1081.91426085 Ry Harris-Foulkes estimate = -1082.09126433 Ry estimated scf accuracy < 0.86291677 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.25E-04, avg # of iterations = 1.8 total cpu time spent up to now is 64.4 secs total energy = -1081.94946369 Ry Harris-Foulkes estimate = -1081.97637439 Ry estimated scf accuracy < 0.16940496 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-04, avg # of iterations = 4.1 total cpu time spent up to now is 75.6 secs total energy = -1081.94666706 Ry Harris-Foulkes estimate = -1081.95822412 Ry estimated scf accuracy < 0.04999451 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 6.1 total cpu time spent up to now is 89.0 secs total energy = -1081.95299007 Ry Harris-Foulkes estimate = -1081.95300893 Ry estimated scf accuracy < 0.00066016 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-07, avg # of iterations = 5.9 total cpu time spent up to now is 104.4 secs total energy = -1081.95319068 Ry Harris-Foulkes estimate = -1081.95321689 Ry estimated scf accuracy < 0.00004144 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-08, avg # of iterations = 3.7 total cpu time spent up to now is 116.2 secs total energy = -1081.95320499 Ry Harris-Foulkes estimate = -1081.95320848 Ry estimated scf accuracy < 0.00001165 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.44E-09, avg # of iterations = 2.1 total cpu time spent up to now is 125.8 secs total energy = -1081.95320733 Ry Harris-Foulkes estimate = -1081.95320729 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 4.0 total cpu time spent up to now is 138.6 secs total energy = -1081.95320742 Ry Harris-Foulkes estimate = -1081.95320741 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-12, avg # of iterations = 3.0 total cpu time spent up to now is 150.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12073 PWs) bands (ev): -50.3818 -50.3818 -50.1487 -50.1487 -50.1487 -50.1487 -50.0858 -50.0858 -50.0019 -50.0019 -50.0019 -50.0019 -26.2626 -26.2626 -26.2526 -26.2526 -26.2479 -26.2479 -26.0929 -26.0929 -26.0530 -26.0530 -25.6011 -25.6011 -24.1273 -24.1273 -23.9357 -23.9357 -23.8905 -23.8905 -23.7760 -23.7760 -23.7544 -23.7544 -23.6630 -23.6630 -23.5127 -23.5127 -23.4710 -23.4710 -23.1062 -23.1062 -23.0922 -23.0922 -23.0699 -23.0699 -22.9405 -22.9405 -16.1738 -16.1738 -16.1713 -16.1713 -3.3557 -3.3557 -3.0999 -3.0999 -3.0104 -3.0104 -2.9746 -2.9746 -2.9066 -2.9066 -2.6338 -2.6338 -0.7950 -0.7950 -0.7065 -0.7065 -0.0456 -0.0456 -0.0374 -0.0374 0.0011 0.0011 0.0583 0.0583 4.7854 4.7854 5.1207 5.1207 5.2564 5.2564 5.2996 5.2996 5.3365 5.3365 6.1149 6.1149 6.1364 6.1364 6.1388 6.1388 6.1402 6.1402 6.1407 6.1407 6.1705 6.1705 6.1817 6.1817 6.6975 6.6975 6.7205 6.7205 6.7941 6.7941 7.1804 7.1804 7.5989 7.5989 7.6145 7.6145 8.0068 8.0068 8.0077 8.0077 8.6468 8.6468 8.6628 8.6628 9.1765 9.1765 9.2209 9.2209 9.4376 9.4376 9.4751 9.4751 9.5636 9.5636 9.6471 9.6471 9.7627 9.7627 9.7688 9.7688 9.8762 9.8762 11.5732 11.5732 11.5735 11.5735 11.9929 11.9929 12.0852 12.0852 12.2509 12.2509 12.3607 12.3607 13.0565 13.0565 13.3021 13.3021 13.3694 13.3694 13.6436 13.6436 13.7248 13.7248 13.7618 13.7618 13.8045 13.8045 13.9275 13.9276 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3973 ( 12079 PWs) bands (ev): -50.3543 -50.3543 -50.1348 -50.1348 -50.1348 -50.1348 -50.1148 -50.1148 -50.0159 -50.0159 -50.0159 -50.0159 -26.2547 -26.2547 -26.2437 -26.2437 -26.1946 -26.1946 -26.1122 -26.1122 -26.0901 -26.0901 -25.6638 -25.6638 -24.1109 -24.1109 -23.9224 -23.9224 -23.9148 -23.9148 -23.8261 -23.8261 -23.6736 -23.6736 -23.5992 -23.5992 -23.5003 -23.5003 -23.4422 -23.4422 -23.1263 -23.1263 -23.1085 -23.1085 -23.0348 -23.0348 -23.0250 -23.0250 -16.1709 -16.1709 -16.1688 -16.1688 -3.2265 -3.2265 -3.0455 -3.0455 -2.9561 -2.9561 -2.9553 -2.9553 -2.8821 -2.8821 -2.6725 -2.6725 -0.7979 -0.7979 -0.7341 -0.7341 -0.0678 -0.0678 -0.0312 -0.0312 -0.0211 -0.0211 0.0629 0.0629 5.0239 5.0239 5.2543 5.2543 5.2546 5.2546 5.3927 5.3927 5.4188 5.4188 5.4328 5.4328 5.6266 5.6266 5.7992 5.7992 5.9017 5.9017 5.9053 5.9053 6.3005 6.3005 6.7809 6.7809 6.7846 6.7846 6.8630 6.8630 6.9084 6.9084 7.0942 7.0942 7.6156 7.6156 7.6230 7.6230 7.6846 7.6846 7.9769 7.9769 8.8329 8.8329 9.0516 9.0516 9.0610 9.0610 9.1739 9.1739 9.2538 9.2538 9.3227 9.3227 9.3581 9.3581 9.3719 9.3719 9.6449 9.6449 9.7582 9.7582 9.8012 9.8012 11.6726 11.6726 11.6854 11.6854 11.9189 11.9189 12.0335 12.0335 12.2978 12.2978 12.3362 12.3362 12.3693 12.3693 13.2728 13.2728 13.5669 13.5669 13.6832 13.6832 13.7596 13.7596 13.7650 13.7650 13.7725 13.7725 13.9147 13.9147 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7946 ( 12055 PWs) bands (ev): -50.2813 -50.2813 -50.1899 -50.1899 -50.0980 -50.0980 -50.0980 -50.0980 -50.0526 -50.0526 -50.0526 -50.0526 -26.2358 -26.2358 -26.2129 -26.2129 -26.1711 -26.1711 -26.1609 -26.1609 -26.0296 -26.0296 -25.8275 -25.8275 -24.0752 -24.0752 -24.0235 -24.0235 -23.8456 -23.8456 -23.7188 -23.7188 -23.6931 -23.6931 -23.5776 -23.5776 -23.4439 -23.4439 -23.2866 -23.2866 -23.2419 -23.2419 -23.1517 -23.1517 -23.0961 -23.0961 -23.0410 -23.0410 -16.1658 -16.1658 -16.1650 -16.1650 -2.9710 -2.9710 -2.9487 -2.9487 -2.9256 -2.9256 -2.8635 -2.8635 -2.8418 -2.8418 -2.7748 -2.7748 -0.8052 -0.8052 -0.7862 -0.7862 -0.0982 -0.0982 -0.0807 -0.0807 0.0306 0.0306 0.0625 0.0625 4.7756 4.7756 4.7777 4.7777 5.0325 5.0325 5.0335 5.0335 5.2527 5.2527 5.4428 5.4428 5.5897 5.5897 6.0490 6.0490 6.1747 6.1747 6.1957 6.1957 6.6870 6.6870 6.7972 6.7972 6.8092 6.8092 7.0489 7.0489 7.2053 7.2053 7.2946 7.2946 7.3536 7.3536 7.6366 7.6366 7.6668 7.6668 8.1041 8.1041 8.4250 8.4250 8.7275 8.7275 8.7306 8.7306 8.7988 8.7988 8.8896 8.8896 8.9233 8.9233 8.9774 8.9774 9.0365 9.0365 9.1565 9.1565 9.2630 9.2630 10.4058 10.4058 11.9826 11.9826 12.0322 12.0322 12.1065 12.1065 12.1248 12.1248 12.2184 12.2184 12.2267 12.2267 12.8110 12.8110 13.1687 13.1687 13.1724 13.1724 13.2586 13.2586 13.4388 13.4388 13.6791 13.6791 13.6840 13.6841 13.7045 13.7045 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12060 PWs) bands (ev): -50.3818 -50.3818 -50.1487 -50.1487 -50.1487 -50.1487 -50.0859 -50.0859 -50.0018 -50.0018 -50.0018 -50.0018 -26.2626 -26.2626 -26.2525 -26.2525 -26.2478 -26.2478 -26.0929 -26.0929 -26.0530 -26.0530 -25.6011 -25.6011 -24.1273 -24.1273 -23.9357 -23.9357 -23.8905 -23.8905 -23.7760 -23.7760 -23.7543 -23.7543 -23.6630 -23.6630 -23.5126 -23.5126 -23.4710 -23.4710 -23.1062 -23.1062 -23.0922 -23.0922 -23.0699 -23.0699 -22.9405 -22.9405 -16.1732 -16.1732 -16.1718 -16.1718 -3.5397 -3.5397 -3.1664 -3.1664 -3.0550 -3.0550 -2.8509 -2.8509 -2.7782 -2.7782 -2.4499 -2.4499 -0.8128 -0.8128 -0.7618 -0.7618 -0.0983 -0.0983 -0.0647 -0.0647 -0.0068 -0.0068 0.0239 0.0239 4.9054 4.9054 5.1193 5.1193 5.1681 5.1681 5.2759 5.2759 5.4272 5.4272 5.7938 5.7938 5.9874 5.9874 6.0953 6.0953 6.1249 6.1249 6.1813 6.1813 6.2249 6.2249 6.3102 6.3102 6.7838 6.7838 6.8855 6.8855 7.0876 7.0876 7.1475 7.1475 7.4480 7.4480 7.5209 7.5209 7.9946 7.9946 8.0175 8.0175 8.7106 8.7106 8.8157 8.8157 9.2181 9.2181 9.2908 9.2908 9.2977 9.2977 9.4901 9.4901 9.5633 9.5633 9.6473 9.6473 9.6911 9.6911 9.7905 9.7905 9.8700 9.8700 11.5765 11.5765 11.6460 11.6460 11.8825 11.8825 11.9808 11.9808 12.0307 12.0307 12.3113 12.3113 13.3239 13.3239 13.3478 13.3478 13.4727 13.4727 13.5207 13.5207 13.6356 13.6356 13.6883 13.6883 13.7593 13.7593 13.9043 13.9043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3973 ( 12069 PWs) bands (ev): -50.3542 -50.3542 -50.1348 -50.1348 -50.1347 -50.1347 -50.1149 -50.1149 -50.0159 -50.0159 -50.0158 -50.0158 -26.2547 -26.2547 -26.2437 -26.2437 -26.1947 -26.1947 -26.1122 -26.1122 -26.0901 -26.0901 -25.6638 -25.6638 -24.1109 -24.1109 -23.9224 -23.9224 -23.9148 -23.9148 -23.8261 -23.8261 -23.6736 -23.6736 -23.5992 -23.5992 -23.5003 -23.5003 -23.4422 -23.4422 -23.1263 -23.1263 -23.1085 -23.1085 -23.0348 -23.0348 -23.0249 -23.0249 -16.1704 -16.1704 -16.1692 -16.1692 -3.4298 -3.4298 -3.1170 -3.1170 -3.0257 -3.0257 -2.8445 -2.8445 -2.7300 -2.7300 -2.4565 -2.4565 -0.8160 -0.8160 -0.7800 -0.7800 -0.1083 -0.1083 -0.0809 -0.0809 -0.0111 -0.0111 0.0279 0.0279 5.0684 5.0684 5.1762 5.1762 5.2465 5.2465 5.3590 5.3590 5.4010 5.4010 5.5561 5.5561 5.6668 5.6668 5.7926 5.7926 5.8383 5.8383 5.8880 5.8880 6.2926 6.2926 6.5352 6.5352 6.6550 6.6550 7.0463 7.0463 7.0769 7.0769 7.3177 7.3177 7.5113 7.5113 7.5939 7.5939 7.7582 7.7582 8.0250 8.0250 8.8537 8.8537 9.0631 9.0631 9.0986 9.0986 9.2058 9.2058 9.2855 9.2855 9.3317 9.3317 9.3934 9.3934 9.4349 9.4349 9.5660 9.5660 9.6734 9.6734 9.7339 9.7339 11.6953 11.6953 11.7741 11.7741 11.8225 11.8225 11.9557 11.9557 12.2033 12.2033 12.2327 12.2327 12.3284 12.3284 13.2394 13.2394 13.3569 13.3569 13.5851 13.5851 13.6359 13.6359 13.7884 13.7884 13.8558 13.8558 14.0498 14.0498 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7946 ( 12032 PWs) bands (ev): -50.2812 -50.2812 -50.1899 -50.1899 -50.0979 -50.0979 -50.0979 -50.0979 -50.0525 -50.0525 -50.0525 -50.0525 -26.2358 -26.2358 -26.2129 -26.2129 -26.1711 -26.1711 -26.1609 -26.1609 -26.0296 -26.0296 -25.8275 -25.8275 -24.0752 -24.0752 -24.0235 -24.0235 -23.8456 -23.8456 -23.7188 -23.7188 -23.6931 -23.6931 -23.5776 -23.5776 -23.4439 -23.4439 -23.2865 -23.2865 -23.2419 -23.2419 -23.1516 -23.1516 -23.0961 -23.0961 -23.0410 -23.0410 -16.1656 -16.1656 -16.1652 -16.1652 -3.2227 -3.2227 -3.1020 -3.1020 -2.9335 -2.9335 -2.8562 -2.8562 -2.5963 -2.5963 -2.4908 -2.4908 -0.8274 -0.8274 -0.8168 -0.8168 -0.1279 -0.1279 -0.1153 -0.1153 0.0193 0.0193 0.0371 0.0371 4.7297 4.7297 4.8093 4.8093 4.9568 4.9568 5.0414 5.0414 5.2413 5.2413 5.6317 5.6317 5.8157 5.8157 5.8842 5.8842 6.0034 6.0034 6.1185 6.1185 6.4637 6.4637 6.6152 6.6152 6.7763 6.7763 7.0444 7.0444 7.2099 7.2099 7.6086 7.6086 7.6497 7.6497 7.7500 7.7500 7.8127 7.8127 8.1206 8.1206 8.4442 8.4442 8.6136 8.6136 8.7018 8.7018 8.7698 8.7698 8.7951 8.7951 8.9105 8.9105 9.0067 9.0067 9.0925 9.0925 9.1526 9.1526 9.2161 9.2161 10.4551 10.4551 11.9665 11.9665 12.0198 12.0198 12.1545 12.1545 12.1781 12.1781 12.2237 12.2237 12.2735 12.2735 12.9363 12.9363 13.0552 13.0552 13.1386 13.1386 13.2120 13.2120 13.3644 13.3644 13.4479 13.4479 13.5251 13.5251 13.6784 13.6785 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 12051 PWs) bands (ev): -50.3817 -50.3817 -50.1487 -50.1487 -50.1487 -50.1487 -50.0859 -50.0859 -50.0018 -50.0018 -50.0018 -50.0018 -26.2626 -26.2626 -26.2525 -26.2525 -26.2478 -26.2478 -26.0929 -26.0929 -26.0530 -26.0530 -25.6010 -25.6010 -24.1273 -24.1273 -23.9356 -23.9356 -23.8905 -23.8905 -23.7760 -23.7760 -23.7543 -23.7543 -23.6630 -23.6630 -23.5126 -23.5126 -23.4710 -23.4710 -23.1061 -23.1061 -23.0922 -23.0922 -23.0699 -23.0699 -22.9405 -22.9405 -16.1725 -16.1725 -16.1725 -16.1725 -3.6056 -3.6056 -3.1044 -3.1044 -3.0548 -3.0548 -3.0370 -3.0370 -2.4973 -2.4973 -2.4652 -2.4652 -0.8634 -0.8634 -0.7484 -0.7484 -0.1525 -0.1525 -0.0540 -0.0540 -0.0188 -0.0188 0.0138 0.0138 5.0171 5.0171 5.0219 5.0219 5.1181 5.1181 5.2673 5.2673 5.5629 5.5629 5.7710 5.7710 5.8134 5.8134 6.0893 6.0893 6.0990 6.0990 6.2236 6.2236 6.2438 6.2438 6.4187 6.4187 6.7943 6.7943 7.0167 7.0167 7.0204 7.0204 7.0371 7.0371 7.4804 7.4804 7.5353 7.5353 7.9756 7.9756 8.0410 8.0410 8.7420 8.7420 8.8926 8.8926 9.2614 9.2614 9.2665 9.2665 9.3183 9.3183 9.3318 9.3318 9.5629 9.5629 9.6476 9.6476 9.7502 9.7502 9.8033 9.8033 9.8629 9.8629 11.6105 11.6105 11.6153 11.6153 11.7581 11.7581 11.8350 11.8350 12.2581 12.2581 12.3659 12.3659 13.2373 13.2373 13.3338 13.3338 13.4755 13.4755 13.5423 13.5423 13.5795 13.5795 13.5961 13.5961 13.6093 13.6093 13.8967 13.8967 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3973 ( 12036 PWs) bands (ev): -50.3541 -50.3541 -50.1347 -50.1347 -50.1347 -50.1347 -50.1149 -50.1149 -50.0157 -50.0157 -50.0157 -50.0157 -26.2547 -26.2547 -26.2437 -26.2437 -26.1947 -26.1947 -26.1122 -26.1122 -26.0901 -26.0901 -25.6637 -25.6637 -24.1109 -24.1109 -23.9224 -23.9224 -23.9147 -23.9147 -23.8261 -23.8261 -23.6735 -23.6735 -23.5991 -23.5991 -23.5003 -23.5003 -23.4422 -23.4422 -23.1263 -23.1263 -23.1084 -23.1084 -23.0348 -23.0348 -23.0249 -23.0249 -16.1698 -16.1698 -16.1698 -16.1698 -3.4969 -3.4969 -3.0601 -3.0601 -3.0476 -3.0476 -2.9875 -2.9875 -2.4801 -2.4801 -2.4581 -2.4581 -0.8675 -0.8675 -0.7631 -0.7631 -0.1486 -0.1486 -0.0797 -0.0797 -0.0448 -0.0448 0.0401 0.0401 5.1303 5.1303 5.1371 5.1371 5.2983 5.2983 5.3102 5.3102 5.3489 5.3489 5.4991 5.4991 5.6806 5.6806 5.8042 5.8042 5.8192 5.8192 5.9564 5.9564 6.4220 6.4220 6.4624 6.4624 6.5591 6.5591 7.0778 7.0778 7.1671 7.1671 7.1710 7.1710 7.5997 7.5997 7.6413 7.6413 7.7496 7.7496 8.0477 8.0477 8.8680 8.8680 9.0731 9.0731 9.0965 9.0965 9.2678 9.2678 9.2733 9.2733 9.3353 9.3353 9.4531 9.4531 9.4543 9.4543 9.5466 9.5466 9.6230 9.6230 9.6506 9.6506 11.6875 11.6875 11.7302 11.7302 11.8677 11.8677 11.9247 11.9247 12.2409 12.2409 12.2519 12.2519 12.2905 12.2905 13.1908 13.1908 13.3255 13.3255 13.3442 13.3442 13.6088 13.6088 13.9136 13.9136 13.9264 13.9264 14.0438 14.0438 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.7946 ( 12066 PWs) bands (ev): -50.2813 -50.2813 -50.1901 -50.1901 -50.0980 -50.0980 -50.0980 -50.0980 -50.0526 -50.0526 -50.0526 -50.0526 -26.2358 -26.2358 -26.2129 -26.2129 -26.1711 -26.1711 -26.1609 -26.1609 -26.0296 -26.0296 -25.8275 -25.8275 -24.0752 -24.0752 -24.0235 -24.0235 -23.8456 -23.8456 -23.7188 -23.7188 -23.6932 -23.6932 -23.5776 -23.5776 -23.4439 -23.4439 -23.2866 -23.2866 -23.2419 -23.2419 -23.1516 -23.1516 -23.0962 -23.0962 -23.0411 -23.0411 -16.1654 -16.1654 -16.1654 -16.1654 -3.2876 -3.2876 -3.1263 -3.1263 -2.9541 -2.9541 -2.8735 -2.8735 -2.4468 -2.4468 -2.4444 -2.4444 -0.8810 -0.8810 -0.7950 -0.7950 -0.1669 -0.1669 -0.0773 -0.0773 -0.0738 -0.0738 0.0793 0.0793 4.7660 4.7660 4.7761 4.7761 4.9983 4.9983 5.0112 5.0112 5.2034 5.2034 5.7344 5.7344 5.7983 5.7983 5.8968 5.8968 5.9125 5.9125 6.0763 6.0763 6.4382 6.4382 6.4704 6.4704 6.8670 6.8670 7.0676 7.0676 7.3982 7.3982 7.4734 7.4734 7.4971 7.4971 7.9673 7.9673 7.9833 7.9833 8.1268 8.1268 8.4556 8.4556 8.6058 8.6058 8.6944 8.6944 8.7184 8.7184 8.7704 8.7704 8.8259 8.8259 9.0312 9.0312 9.1041 9.1041 9.1820 9.1820 9.2158 9.2158 10.4738 10.4738 11.9727 11.9727 12.0148 12.0148 12.1581 12.1581 12.1900 12.1900 12.2241 12.2241 12.3224 12.3224 12.9761 12.9761 12.9791 12.9791 13.1378 13.1378 13.2342 13.2342 13.2915 13.2915 13.3110 13.3110 13.5358 13.5358 13.6687 13.6687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 11.0542 ev ! total energy = -1081.95320742 Ry Harris-Foulkes estimate = -1081.95320742 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -922.42258630 Ry hartree contribution = 513.35263948 Ry xc contribution = -187.68875500 Ry ewald contribution = -485.19450559 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file RbxMoSx3.save init_run : 4.52s CPU 4.71s WALL ( 1 calls) electrons : 141.96s CPU 142.93s WALL ( 1 calls) Called by init_run: wfcinit : 3.96s CPU 4.00s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 123.19s CPU 123.98s WALL ( 11 calls) sum_band : 16.27s CPU 16.42s WALL ( 11 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 12 calls) v_h : 0.01s CPU 0.01s WALL ( 12 calls) v_xc : 0.10s CPU 0.10s WALL ( 12 calls) newd : 2.38s CPU 2.42s WALL ( 12 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.13s WALL ( 207 calls) cegterg : 120.66s CPU 121.42s WALL ( 99 calls) Called by sum_band: sum_band:bec : 1.75s CPU 1.74s WALL ( 99 calls) addusdens : 1.15s CPU 1.16s WALL ( 11 calls) Called by *egterg: h_psi : 72.26s CPU 72.90s WALL ( 497 calls) s_psi : 7.09s CPU 7.12s WALL ( 497 calls) g_psi : 0.06s CPU 0.06s WALL ( 389 calls) cdiaghg : 34.18s CPU 34.23s WALL ( 488 calls) cegterg:over : 4.47s CPU 4.48s WALL ( 389 calls) cegterg:upda : 2.62s CPU 2.63s WALL ( 389 calls) cegterg:last : 0.98s CPU 0.96s WALL ( 99 calls) cdiaghg:chol : 1.32s CPU 1.33s WALL ( 488 calls) cdiaghg:inve : 1.07s CPU 1.11s WALL ( 488 calls) cdiaghg:para : 2.45s CPU 2.46s WALL ( 976 calls) Called by h_psi: h_psi:vloc : 60.69s CPU 61.39s WALL ( 497 calls) h_psi:vnl : 11.49s CPU 11.43s WALL ( 497 calls) add_vuspsi : 6.02s CPU 5.98s WALL ( 497 calls) General routines calbec : 7.44s CPU 7.42s WALL ( 596 calls) fft : 0.34s CPU 0.37s WALL ( 356 calls) ffts : 0.08s CPU 0.07s WALL ( 92 calls) fftw : 69.38s CPU 70.17s WALL ( 218880 calls) interpolate : 0.18s CPU 0.17s WALL ( 92 calls) Parallel routines fft_scatter : 47.10s CPU 47.82s WALL ( 219328 calls) PWSCF : 2m34.22s CPU 2m36.90s WALL This run was terminated on: 7:49:14 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=