Program PWSCF v.5.4.0 starts on 29Mar2017 at 6:38:32 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 85 55 15 2686 1406 207 Max 87 56 16 2688 1426 210 Sum 6157 4021 1123 193487 101775 14955 bravais-lattice index = 14 lattice parameter (alat) = 17.0491 a.u. unit-cell volume = 2131.6099 (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)= 17.049108 celldm(2)= 1.000000 celldm(3)= 0.496675 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 0.496675 ) 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 2.013390 ) PseudoPot. # 1 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. # 2 for K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 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 1165 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 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 Mo 14.00 95.94000 Mo( 1.00) K 9.00 39.09830 K( 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 ) ( -0.2483374 ) 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 ) ( -0.2483374 ) 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 ) ( -0.2483374 ) 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 ) ( 0.2483374 ) 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 ) ( 0.2483374 ) 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 ) ( 0.2483374 ) 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 0.4026780), wk = 0.0444444 k( 3) = ( 0.0000000 0.0000000 0.8053559), wk = 0.0444444 k( 4) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.1333333 k( 5) = ( 0.0000000 0.3849002 0.4026780), wk = 0.2666667 k( 6) = ( 0.0000000 0.3849002 0.8053559), wk = 0.2666667 k( 7) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0444444 k( 8) = ( 0.3333333 0.5773503 0.4026780), wk = 0.0888889 k( 9) = ( 0.3333333 0.5773503 0.8053559), 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: 193487 G-vectors FFT dimensions: ( 96, 96, 48) Smooth grid: 101775 G-vectors FFT dimensions: ( 80, 80, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.90 Mb ( 354, 166) NL pseudopotentials 0.96 Mb ( 177, 356) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.02 Mb ( 2687) G-vector shells 0.01 Mb ( 1312) 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 1.80 Mb ( 356, 2, 166) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 137.95650, renormalised to 138.00000 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 11.0 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -1077.81349885 Ry Harris-Foulkes estimate = -1080.78588563 Ry estimated scf accuracy < 3.54591050 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 6.3 total cpu time spent up to now is 38.9 secs total energy = -1066.06133836 Ry Harris-Foulkes estimate = -1089.27027328 Ry estimated scf accuracy < 135.77326873 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-03, avg # of iterations = 5.0 total cpu time spent up to now is 55.3 secs total energy = -1080.24347863 Ry Harris-Foulkes estimate = -1080.38626978 Ry estimated scf accuracy < 0.62542199 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-04, avg # of iterations = 2.0 total cpu time spent up to now is 64.4 secs total energy = -1080.24039420 Ry Harris-Foulkes estimate = -1080.27993341 Ry estimated scf accuracy < 0.26311252 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-04, avg # of iterations = 1.3 total cpu time spent up to now is 72.2 secs total energy = -1080.23086709 Ry Harris-Foulkes estimate = -1080.24898338 Ry estimated scf accuracy < 0.09929226 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-05, avg # of iterations = 3.7 total cpu time spent up to now is 83.1 secs total energy = -1080.23529587 Ry Harris-Foulkes estimate = -1080.23847524 Ry estimated scf accuracy < 0.00838063 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-06, avg # of iterations = 7.0 total cpu time spent up to now is 98.8 secs total energy = -1080.23759281 Ry Harris-Foulkes estimate = -1080.23789511 Ry estimated scf accuracy < 0.00084171 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.10E-07, avg # of iterations = 2.0 total cpu time spent up to now is 108.7 secs total energy = -1080.23767984 Ry Harris-Foulkes estimate = -1080.23769253 Ry estimated scf accuracy < 0.00004541 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-08, avg # of iterations = 2.9 total cpu time spent up to now is 118.7 secs total energy = -1080.23768696 Ry Harris-Foulkes estimate = -1080.23768709 Ry estimated scf accuracy < 0.00000068 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-10, avg # of iterations = 4.0 total cpu time spent up to now is 130.6 secs total energy = -1080.23768731 Ry Harris-Foulkes estimate = -1080.23768730 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 2.1 total cpu time spent up to now is 139.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12793 PWs) bands (ev): -50.8068 -50.8068 -50.6203 -50.6203 -50.6203 -50.6203 -50.5562 -50.5562 -50.4958 -50.4958 -50.4958 -50.4958 -26.6554 -26.6554 -26.6529 -26.6529 -26.6514 -26.6514 -26.5043 -26.5043 -26.4720 -26.4720 -26.0964 -26.0964 -24.4782 -24.4782 -24.2984 -24.2984 -24.2626 -24.2626 -24.1869 -24.1869 -24.1621 -24.1621 -24.0991 -24.0991 -23.9669 -23.9669 -23.9120 -23.9120 -23.6157 -23.6157 -23.5825 -23.5825 -23.5821 -23.5821 -23.4363 -23.4363 -20.1545 -20.1545 -20.1538 -20.1538 -4.7013 -4.7013 -4.6692 -4.6692 -4.5863 -4.5863 -4.5451 -4.5451 -3.6594 -3.6594 -3.6551 -3.6551 -3.6279 -3.6279 -2.8422 -2.8422 -2.4037 -2.4037 -2.3376 -2.3376 -2.1991 -2.1991 -2.1623 -2.1623 4.4458 4.4458 5.1382 5.1382 5.1534 5.1534 5.2104 5.2104 5.2781 5.2781 5.8890 5.8890 5.9397 5.9397 6.1772 6.1772 6.3131 6.3131 6.3294 6.3294 6.3674 6.3674 6.4030 6.4030 6.4064 6.4064 6.4924 6.4924 6.5121 6.5121 7.2376 7.2376 7.6997 7.6997 7.7372 7.7372 7.9137 7.9137 7.9715 7.9715 8.2944 8.2944 8.6686 8.6686 8.8253 8.8253 8.8311 8.8311 9.0745 9.0745 9.1368 9.1368 9.2731 9.2731 9.3255 9.3255 9.3537 9.3537 9.4760 9.4760 9.5542 9.5542 10.8371 10.8371 10.8384 10.8384 11.6000 11.6000 11.6398 11.6398 11.6858 11.6858 11.7337 11.7337 12.4028 12.4028 12.4187 12.4187 12.6793 12.6793 12.9453 12.9453 13.0093 13.0093 13.0888 13.0888 13.0932 13.0933 13.1245 13.1245 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 0.4027 ( 12763 PWs) bands (ev): -50.7832 -50.7832 -50.6083 -50.6083 -50.6083 -50.6083 -50.5806 -50.5806 -50.5076 -50.5076 -50.5076 -50.5076 -26.6537 -26.6537 -26.6458 -26.6458 -26.5956 -26.5956 -26.5220 -26.5220 -26.5036 -26.5036 -26.1485 -26.1485 -24.4586 -24.4586 -24.3054 -24.3054 -24.3018 -24.3018 -24.2107 -24.2107 -24.0997 -24.0997 -24.0415 -24.0415 -23.9353 -23.9353 -23.8938 -23.8938 -23.6402 -23.6401 -23.5948 -23.5948 -23.5480 -23.5480 -23.5117 -23.5117 -20.1536 -20.1536 -20.1530 -20.1530 -4.6888 -4.6888 -4.6610 -4.6610 -4.5716 -4.5716 -4.5363 -4.5363 -3.6890 -3.6890 -3.6806 -3.6806 -3.4948 -3.4948 -2.8900 -2.8900 -2.3511 -2.3511 -2.2885 -2.2885 -2.1930 -2.1930 -2.1535 -2.1535 4.7261 4.7261 5.1526 5.1526 5.2586 5.2586 5.3064 5.3064 5.3497 5.3497 5.3957 5.3957 5.6887 5.6887 5.7619 5.7619 6.1095 6.1095 6.1133 6.1133 6.3264 6.3264 6.5563 6.5563 6.6715 6.6715 6.7596 6.7596 6.7617 6.7617 6.8998 6.8998 7.5219 7.5219 7.7456 7.7456 7.7495 7.7495 7.9805 7.9805 8.5626 8.5626 8.5677 8.5677 8.6689 8.6689 8.9160 8.9160 8.9441 8.9441 8.9923 8.9923 9.0051 9.0051 9.0225 9.0225 9.2821 9.2821 9.4223 9.4223 9.4421 9.4421 11.1013 11.1013 11.1073 11.1073 11.3510 11.3510 11.4518 11.4518 11.8097 11.8097 11.8528 11.8528 12.0168 12.0168 12.4752 12.4752 12.5548 12.5548 12.8597 12.8597 12.9230 12.9230 12.9450 12.9451 12.9950 12.9950 13.1214 13.1214 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 0.8054 ( 12661 PWs) bands (ev): -50.7212 -50.7212 -50.6439 -50.6439 -50.5769 -50.5769 -50.5769 -50.5769 -50.5384 -50.5384 -50.5384 -50.5384 -26.6315 -26.6315 -26.6151 -26.6151 -26.5732 -26.5732 -26.5666 -26.5666 -26.4560 -26.4560 -26.2856 -26.2856 -24.4314 -24.4314 -24.3944 -24.3944 -24.2506 -24.2506 -24.1410 -24.1410 -24.1023 -24.1023 -24.0033 -24.0033 -23.8973 -23.8973 -23.7486 -23.7486 -23.7080 -23.7080 -23.6305 -23.6305 -23.6114 -23.6114 -23.5564 -23.5564 -20.1519 -20.1519 -20.1517 -20.1517 -4.6641 -4.6641 -4.6524 -4.6524 -4.5423 -4.5423 -4.5276 -4.5276 -3.7198 -3.7198 -3.7158 -3.7158 -3.2400 -3.2400 -3.0217 -3.0217 -2.2491 -2.2491 -2.1946 -2.1946 -2.1939 -2.1939 -2.1477 -2.1477 4.8526 4.8526 4.8755 4.8755 5.0923 5.0923 5.1086 5.1086 5.2145 5.2145 5.3019 5.3019 5.3991 5.3991 5.8458 5.8458 6.2627 6.2627 6.3058 6.3058 6.6468 6.6468 6.8417 6.8417 6.8935 6.8935 6.9565 6.9565 7.0697 7.0697 7.1399 7.1399 7.1520 7.1520 7.5401 7.5401 7.6809 7.6809 8.0271 8.0271 8.1815 8.1815 8.1946 8.1946 8.2948 8.2948 8.4149 8.4149 8.4797 8.4797 8.4871 8.4871 8.5831 8.5831 8.6681 8.6681 8.8783 8.8783 8.9958 8.9958 9.9972 9.9972 11.5326 11.5326 11.5818 11.5818 11.5888 11.5888 11.6030 11.6030 11.7962 11.7962 11.8102 11.8102 11.9054 11.9054 12.4370 12.4370 12.4739 12.4739 12.5345 12.5345 12.6556 12.6556 12.7633 12.7633 12.8425 12.8425 13.0880 13.0881 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 ( 12751 PWs) bands (ev): -50.8068 -50.8068 -50.6202 -50.6202 -50.6202 -50.6202 -50.5561 -50.5561 -50.4957 -50.4957 -50.4956 -50.4956 -26.6554 -26.6554 -26.6528 -26.6528 -26.6514 -26.6514 -26.5042 -26.5042 -26.4719 -26.4719 -26.0964 -26.0964 -24.4782 -24.4782 -24.2984 -24.2984 -24.2626 -24.2626 -24.1868 -24.1868 -24.1621 -24.1621 -24.0991 -24.0991 -23.9669 -23.9669 -23.9119 -23.9119 -23.6158 -23.6158 -23.5825 -23.5825 -23.5820 -23.5820 -23.4363 -23.4363 -20.1544 -20.1544 -20.1539 -20.1539 -4.7408 -4.7408 -4.7190 -4.7190 -4.5775 -4.5775 -4.5484 -4.5484 -3.6590 -3.6590 -3.6577 -3.6577 -3.3403 -3.3403 -2.8798 -2.8798 -2.5019 -2.5019 -2.3630 -2.3630 -2.2657 -2.2657 -2.1699 -2.1699 4.7273 4.7273 5.0036 5.0036 5.1648 5.1648 5.1837 5.1837 5.4896 5.4896 5.5640 5.5640 5.7270 5.7270 6.0790 6.0790 6.2504 6.2504 6.3130 6.3130 6.3947 6.3947 6.4543 6.4543 6.4802 6.4802 6.5544 6.5544 6.9747 6.9747 7.1439 7.1439 7.4880 7.4880 7.6275 7.6275 7.9129 7.9129 7.9844 7.9844 8.3515 8.3515 8.7886 8.7886 8.8787 8.8787 8.9222 8.9222 8.9841 8.9841 9.1431 9.1431 9.2271 9.2271 9.2729 9.2729 9.3545 9.3545 9.4933 9.4933 9.5814 9.5814 10.8702 10.8702 11.0103 11.0103 11.4354 11.4354 11.4986 11.4986 11.6324 11.6324 11.7138 11.7138 12.5839 12.5839 12.6021 12.6021 12.6538 12.6538 12.6725 12.6725 12.8355 12.8355 12.9341 12.9341 12.9993 12.9993 13.2093 13.2094 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 0.4027 ( 12740 PWs) bands (ev): -50.7833 -50.7833 -50.6082 -50.6082 -50.6082 -50.6082 -50.5806 -50.5806 -50.5076 -50.5076 -50.5074 -50.5074 -26.6536 -26.6536 -26.6457 -26.6457 -26.5956 -26.5956 -26.5220 -26.5220 -26.5036 -26.5036 -26.1486 -26.1486 -24.4586 -24.4586 -24.3054 -24.3054 -24.3018 -24.3018 -24.2107 -24.2107 -24.0997 -24.0997 -24.0414 -24.0414 -23.9353 -23.9353 -23.8938 -23.8938 -23.6402 -23.6402 -23.5948 -23.5948 -23.5480 -23.5480 -23.5117 -23.5117 -20.1534 -20.1534 -20.1531 -20.1531 -4.7163 -4.7163 -4.7010 -4.7010 -4.5689 -4.5689 -4.5449 -4.5449 -3.6808 -3.6808 -3.6796 -3.6796 -3.2517 -3.2517 -2.8840 -2.8840 -2.4528 -2.4528 -2.3212 -2.3212 -2.2627 -2.2627 -2.1641 -2.1641 4.9193 4.9193 5.0523 5.0523 5.2058 5.2058 5.2711 5.2711 5.3502 5.3502 5.6003 5.6003 5.7549 5.7549 5.8055 5.8055 5.9313 5.9313 6.0659 6.0659 6.2070 6.2070 6.3338 6.3338 6.6764 6.6764 6.7466 6.7466 6.9028 6.9028 7.1512 7.1512 7.5334 7.5334 7.6694 7.6694 7.7019 7.7019 7.9781 7.9781 8.5953 8.5953 8.6520 8.6520 8.6907 8.6907 8.8611 8.8611 8.9206 8.9206 8.9826 8.9826 9.0332 9.0332 9.1553 9.1553 9.2229 9.2229 9.3344 9.3344 9.4138 9.4138 11.1145 11.1145 11.1912 11.1912 11.2359 11.2359 11.4047 11.4047 11.7556 11.7556 11.7909 11.7909 11.9505 11.9505 12.4707 12.4707 12.5419 12.5419 12.7214 12.7214 12.8146 12.8146 12.9617 12.9617 13.0177 13.0177 13.2621 13.2621 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 0.8054 ( 12723 PWs) bands (ev): -50.7213 -50.7213 -50.6440 -50.6440 -50.5771 -50.5771 -50.5770 -50.5770 -50.5387 -50.5387 -50.5386 -50.5386 -26.6316 -26.6316 -26.6152 -26.6152 -26.5733 -26.5733 -26.5667 -26.5667 -26.4560 -26.4560 -26.2857 -26.2856 -24.4314 -24.4314 -24.3945 -24.3945 -24.2506 -24.2506 -24.1411 -24.1411 -24.1023 -24.1023 -24.0033 -24.0033 -23.8974 -23.8974 -23.7486 -23.7486 -23.7080 -23.7080 -23.6306 -23.6306 -23.6115 -23.6115 -23.5564 -23.5564 -20.1519 -20.1519 -20.1518 -20.1518 -4.6780 -4.6780 -4.6726 -4.6726 -4.5526 -4.5526 -4.5426 -4.5426 -3.7144 -3.7144 -3.7132 -3.7132 -3.0686 -3.0686 -2.9319 -2.9319 -2.3516 -2.3516 -2.2947 -2.2947 -2.2101 -2.2101 -2.1639 -2.1639 4.8305 4.8305 4.9375 4.9375 5.0265 5.0265 5.0958 5.0958 5.2247 5.2247 5.5301 5.5301 5.6205 5.6205 5.6733 5.6733 6.0912 6.0912 6.2836 6.2836 6.4088 6.4088 6.6018 6.6018 6.7187 6.7187 7.0009 7.0009 7.0963 7.0963 7.3734 7.3734 7.5512 7.5512 7.6474 7.6474 7.7937 7.7937 8.0399 8.0399 8.1330 8.1330 8.1597 8.1597 8.2472 8.2472 8.3473 8.3473 8.4128 8.4128 8.5208 8.5208 8.6022 8.6022 8.6885 8.6885 8.8179 8.8179 8.9421 8.9421 10.0691 10.0691 11.5323 11.5323 11.5697 11.5697 11.6243 11.6243 11.7093 11.7093 11.7922 11.7922 11.8071 11.8071 12.1291 12.1291 12.2208 12.2208 12.3509 12.3509 12.4359 12.4359 12.5613 12.5613 12.6588 12.6588 12.8570 12.8570 13.0855 13.0855 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 ( 12735 PWs) bands (ev): -50.8068 -50.8068 -50.6202 -50.6202 -50.6202 -50.6202 -50.5561 -50.5561 -50.4955 -50.4955 -50.4955 -50.4955 -26.6553 -26.6553 -26.6528 -26.6528 -26.6514 -26.6514 -26.5042 -26.5042 -26.4719 -26.4719 -26.0964 -26.0964 -24.4782 -24.4782 -24.2983 -24.2983 -24.2625 -24.2625 -24.1868 -24.1868 -24.1620 -24.1620 -24.0991 -24.0991 -23.9669 -23.9669 -23.9119 -23.9119 -23.6158 -23.6158 -23.5824 -23.5824 -23.5820 -23.5820 -23.4363 -23.4363 -20.1542 -20.1541 -20.1541 -20.1541 -4.7926 -4.7926 -4.6942 -4.6942 -4.5785 -4.5785 -4.5560 -4.5560 -3.6590 -3.6590 -3.6578 -3.6578 -3.0295 -3.0295 -3.0277 -3.0277 -2.6649 -2.6649 -2.3080 -2.3080 -2.2628 -2.2628 -2.2079 -2.2079 4.8914 4.8914 5.0646 5.0646 5.1360 5.1360 5.1942 5.1942 5.2830 5.2830 5.5812 5.5812 5.6581 5.6581 6.1333 6.1333 6.2342 6.2342 6.2560 6.2560 6.4708 6.4708 6.4760 6.4760 6.5098 6.5098 6.6903 6.6903 6.8241 6.8241 7.0735 7.0735 7.5417 7.5417 7.5542 7.5542 7.8587 7.8587 8.0626 8.0626 8.3810 8.3810 8.8608 8.8608 8.8705 8.8705 8.9041 8.9041 8.9781 8.9781 9.0230 9.0230 9.2721 9.2721 9.3548 9.3548 9.3651 9.3651 9.4842 9.4842 9.5880 9.5880 10.9565 10.9565 10.9579 10.9579 11.3854 11.3854 11.4538 11.4538 11.7192 11.7192 11.8286 11.8286 12.4545 12.4545 12.6119 12.6119 12.6305 12.6305 12.6798 12.6798 12.7842 12.7842 12.7893 12.7893 12.8425 12.8425 12.9151 12.9151 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 0.4027 ( 12711 PWs) bands (ev): -50.7833 -50.7833 -50.6082 -50.6082 -50.6082 -50.6082 -50.5804 -50.5804 -50.5074 -50.5074 -50.5074 -50.5074 -26.6536 -26.6536 -26.6457 -26.6457 -26.5955 -26.5955 -26.5220 -26.5220 -26.5036 -26.5036 -26.1486 -26.1486 -24.4586 -24.4585 -24.3054 -24.3054 -24.3018 -24.3018 -24.2106 -24.2106 -24.0997 -24.0997 -24.0414 -24.0414 -23.9353 -23.9353 -23.8938 -23.8938 -23.6402 -23.6402 -23.5948 -23.5948 -23.5480 -23.5480 -23.5117 -23.5117 -20.1533 -20.1533 -20.1533 -20.1533 -4.7587 -4.7587 -4.6816 -4.6815 -4.5639 -4.5639 -4.5595 -4.5595 -3.6799 -3.6799 -3.6787 -3.6787 -2.9862 -2.9862 -2.9856 -2.9856 -2.5921 -2.5921 -2.3200 -2.3200 -2.2446 -2.2446 -2.1916 -2.1916 4.9628 4.9628 5.1291 5.1291 5.1903 5.1903 5.2337 5.2337 5.4069 5.4069 5.4739 5.4739 5.7467 5.7467 5.9261 5.9261 5.9508 5.9508 5.9798 5.9798 6.3384 6.3384 6.3510 6.3510 6.3673 6.3673 6.8922 6.8922 6.9765 6.9765 7.0176 7.0176 7.5970 7.5970 7.6650 7.6650 7.6743 7.6743 7.9902 7.9902 8.6451 8.6451 8.6506 8.6506 8.6843 8.6844 8.9171 8.9171 8.9319 8.9319 8.9763 8.9763 9.0689 9.0689 9.0702 9.0702 9.2256 9.2256 9.3128 9.3128 9.3813 9.3813 11.1328 11.1328 11.1576 11.1576 11.3046 11.3046 11.3722 11.3722 11.7952 11.7952 11.8401 11.8401 11.8853 11.8853 12.4544 12.4544 12.4647 12.4647 12.5227 12.5227 12.7909 12.7909 13.0813 13.0813 13.1326 13.1326 13.1630 13.1630 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 0.8054 ( 12720 PWs) bands (ev): -50.7214 -50.7214 -50.6440 -50.6440 -50.5770 -50.5770 -50.5770 -50.5770 -50.5386 -50.5386 -50.5386 -50.5386 -26.6316 -26.6316 -26.6152 -26.6152 -26.5733 -26.5733 -26.5667 -26.5667 -26.4560 -26.4560 -26.2857 -26.2857 -24.4314 -24.4314 -24.3945 -24.3945 -24.2506 -24.2506 -24.1411 -24.1411 -24.1023 -24.1023 -24.0033 -24.0033 -23.8974 -23.8974 -23.7486 -23.7486 -23.7080 -23.7080 -23.6306 -23.6306 -23.6115 -23.6115 -23.5564 -23.5564 -20.1518 -20.1518 -20.1518 -20.1518 -4.7015 -4.7015 -4.6617 -4.6617 -4.5707 -4.5707 -4.5398 -4.5398 -3.7129 -3.7129 -3.7118 -3.7117 -2.9144 -2.9144 -2.9132 -2.9132 -2.4551 -2.4550 -2.3507 -2.3507 -2.2124 -2.2124 -2.1623 -2.1623 4.8856 4.8856 4.9148 4.9148 5.1100 5.1100 5.1224 5.1224 5.1445 5.1445 5.3897 5.3897 5.6897 5.6897 5.9287 5.9287 5.9912 5.9912 6.0639 6.0639 6.4396 6.4396 6.5150 6.5150 6.6993 6.6993 7.0526 7.0526 7.2552 7.2552 7.3671 7.3671 7.3814 7.3814 7.7979 7.7979 7.9117 7.9117 8.0452 8.0452 8.1544 8.1544 8.1702 8.1702 8.1949 8.1949 8.3253 8.3253 8.4024 8.4024 8.4368 8.4368 8.6262 8.6262 8.6608 8.6608 8.8495 8.8495 8.9149 8.9149 10.0958 10.0958 11.5550 11.5550 11.5798 11.5798 11.6097 11.6097 11.7508 11.7508 11.8010 11.8010 11.8248 11.8248 12.1765 12.1765 12.1911 12.1911 12.3050 12.3050 12.4143 12.4143 12.4856 12.4856 12.5435 12.5435 12.9032 12.9032 13.1112 13.1130 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 10.5340 ev ! total energy = -1080.23768732 Ry Harris-Foulkes estimate = -1080.23768733 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -890.14930742 Ry hartree contribution = 493.95270774 Ry xc contribution = -179.23248491 Ry ewald contribution = -504.80860273 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file KxMoSex3.save init_run : 8.54s CPU 5.00s WALL ( 1 calls) electrons : 182.78s CPU 129.25s WALL ( 1 calls) Called by init_run: wfcinit : 6.78s CPU 3.98s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 138.84s CPU 106.01s WALL ( 11 calls) sum_band : 37.31s CPU 19.73s WALL ( 11 calls) v_of_rho : 0.44s CPU 0.23s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.42s CPU 0.22s WALL ( 12 calls) newd : 6.18s CPU 3.27s WALL ( 12 calls) mix_rho : 0.26s CPU 0.14s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.13s WALL ( 207 calls) cegterg : 135.23s CPU 104.10s WALL ( 99 calls) Called by sum_band: sum_band:bec : 3.53s CPU 1.80s WALL ( 99 calls) addusdens : 1.77s CPU 1.13s WALL ( 11 calls) Called by *egterg: h_psi : 95.04s CPU 64.42s WALL ( 453 calls) s_psi : 6.12s CPU 5.01s WALL ( 453 calls) g_psi : 0.09s CPU 0.07s WALL ( 345 calls) cdiaghg : 28.12s CPU 27.55s WALL ( 444 calls) cegterg:over : 4.22s CPU 4.18s WALL ( 345 calls) cegterg:upda : 3.11s CPU 2.76s WALL ( 345 calls) cegterg:last : 0.99s CPU 1.01s WALL ( 99 calls) cdiaghg:chol : 1.27s CPU 1.29s WALL ( 444 calls) cdiaghg:inve : 1.05s CPU 1.00s WALL ( 444 calls) cdiaghg:para : 2.16s CPU 2.24s WALL ( 888 calls) Called by h_psi: h_psi:vloc : 82.52s CPU 55.04s WALL ( 453 calls) h_psi:vnl : 12.36s CPU 9.26s WALL ( 453 calls) add_vuspsi : 6.36s CPU 4.81s WALL ( 453 calls) General routines calbec : 9.62s CPU 6.33s WALL ( 552 calls) fft : 1.12s CPU 0.60s WALL ( 356 calls) ffts : 0.20s CPU 0.10s WALL ( 92 calls) fftw : 105.83s CPU 66.67s WALL ( 216404 calls) interpolate : 0.38s CPU 0.20s WALL ( 92 calls) Parallel routines fft_scatter : 64.51s CPU 43.42s WALL ( 216852 calls) PWSCF : 3m17.97s CPU 2m25.49s WALL This run was terminated on: 6:40:57 29Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=