Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19:23: 7 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 15 4 1586 965 152 Max 21 16 5 1609 991 171 Sum 745 547 163 57571 35181 5759 bravais-lattice index = 14 lattice parameter (alat) = 6.3752 a.u. unit-cell volume = 784.0826 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 6.375180 celldm(2)= 1.000000 celldm(3)= 3.494249 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 3.494249 ) 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 0.286184 ) 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 Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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) Hf 12.00 178.49000 Hf( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( 1.7471247 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7471247 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.7471247 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.7471247 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 1.7471247 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 1.7471247 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 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 = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 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 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7471247 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(15) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.7471247 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7471247 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.7471247 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.7471247 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.7471247 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.0953948), wk = 0.0104167 k( 3) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1443376 0.0953948), wk = 0.0625000 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2886751 0.0953948), wk = 0.0625000 k( 7) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.4330127 0.0953948), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5773503 0.0953948), wk = 0.0312500 k( 11) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.2165064 0.0953948), wk = 0.0625000 k( 13) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.3608439 0.0953948), wk = 0.1250000 k( 15) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.5051815 0.0953948), wk = 0.1250000 k( 17) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.4330127 0.0953948), wk = 0.0625000 k( 19) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.5773503 0.0953948), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0625000 k( 7) = ( 0.0000000 0.3750000 0.0000000), wk = 0.0312500 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0312500 k( 11) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0312500 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0625000 k( 13) = ( 0.1250000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.1250000 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0625000 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.1250000 k( 17) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0625000 k( 19) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0625000 Dense grid: 57571 G-vectors FFT dimensions: ( 36, 36, 120) Smooth grid: 35181 G-vectors FFT dimensions: ( 30, 30, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 270, 72) NL pseudopotentials 0.42 Mb ( 135, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1603) G-vector shells 0.01 Mb ( 787) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 270, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.45 Mb ( 204, 2, 72) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 59.99269, renormalised to 60.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 3.3 secs per-process dynamical memory: 34.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.90E-04, avg # of iterations = 2.5 total cpu time spent up to now is 9.0 secs total energy = -542.92046921 Ry Harris-Foulkes estimate = -543.05212328 Ry estimated scf accuracy < 0.23105531 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-04, avg # of iterations = 3.5 total cpu time spent up to now is 13.0 secs total energy = -542.93543495 Ry Harris-Foulkes estimate = -543.01815943 Ry estimated scf accuracy < 0.14663570 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.44E-04, avg # of iterations = 2.9 total cpu time spent up to now is 16.5 secs total energy = -542.97277819 Ry Harris-Foulkes estimate = -542.99624783 Ry estimated scf accuracy < 0.05691183 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-05, avg # of iterations = 2.9 total cpu time spent up to now is 19.7 secs total energy = -542.98361602 Ry Harris-Foulkes estimate = -542.98402821 Ry estimated scf accuracy < 0.00109184 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.82E-06, avg # of iterations = 6.8 total cpu time spent up to now is 24.8 secs total energy = -542.98393759 Ry Harris-Foulkes estimate = -542.98394328 Ry estimated scf accuracy < 0.00002984 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.97E-08, avg # of iterations = 3.0 total cpu time spent up to now is 28.0 secs total energy = -542.98394309 Ry Harris-Foulkes estimate = -542.98394334 Ry estimated scf accuracy < 0.00000097 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-09, avg # of iterations = 3.7 total cpu time spent up to now is 32.0 secs total energy = -542.98394354 Ry Harris-Foulkes estimate = -542.98394361 Ry estimated scf accuracy < 0.00000021 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-10, avg # of iterations = 2.1 total cpu time spent up to now is 34.8 secs total energy = -542.98394356 Ry Harris-Foulkes estimate = -542.98394356 Ry estimated scf accuracy < 0.00000001 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-11, avg # of iterations = 3.1 total cpu time spent up to now is 38.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4399 PWs) bands (ev): -47.8005 -47.8005 -47.7977 -47.7977 -47.7565 -47.7565 -47.7537 -47.7537 -22.1188 -22.1188 -22.1006 -22.1006 -21.9829 -21.9829 -21.9660 -21.9660 -14.6365 -14.6365 -14.5379 -14.5379 -14.2544 -14.2544 -14.2216 -14.2216 -14.2102 -14.2102 -14.1430 -14.1430 -14.1101 -14.1101 -14.0978 -14.0978 -1.1044 -1.1044 -0.9851 -0.9851 6.4214 6.4214 7.3337 7.3337 9.7228 9.7228 10.8128 10.8128 10.8557 10.8557 10.9696 10.9696 11.0218 11.0218 11.2877 11.2877 12.6195 12.6195 14.1027 14.1027 14.2083 14.2083 14.6783 14.6783 14.6997 14.6997 14.9159 14.9159 15.0500 15.0500 15.1038 15.1038 15.2351 15.2351 16.1197 16.1197 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 0.0000 0.0000 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 0.0954 ( 4339 PWs) bands (ev): -47.7998 -47.7998 -47.7984 -47.7984 -47.7558 -47.7558 -47.7543 -47.7543 -22.1143 -22.1143 -22.1057 -22.1057 -21.9777 -21.9777 -21.9692 -21.9692 -14.6161 -14.6161 -14.5686 -14.5686 -14.2201 -14.2201 -14.2191 -14.2191 -14.2131 -14.2131 -14.1657 -14.1657 -14.1064 -14.1064 -14.1004 -14.1004 -1.0752 -1.0752 -1.0155 -1.0155 6.6029 6.6029 7.0422 7.0422 10.1419 10.1419 10.8304 10.8304 10.8950 10.8950 10.9168 10.9168 10.9300 10.9300 10.9780 10.9780 12.8431 12.8431 13.3800 13.3800 14.6023 14.6023 14.6404 14.6404 14.8045 14.8045 14.9266 14.9266 15.1608 15.1608 15.4797 15.4797 15.6232 15.6232 16.0694 16.0694 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 0.0000 0.0000 0.0000 0.0000 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 0.1443-0.0000 ( 4366 PWs) bands (ev): -47.7964 -47.7964 -47.7936 -47.7936 -47.7554 -47.7554 -47.7525 -47.7525 -22.1233 -22.1233 -22.1066 -22.1066 -21.9976 -21.9976 -21.9813 -21.9813 -14.6300 -14.6300 -14.5375 -14.5375 -14.3182 -14.3182 -14.2681 -14.2681 -14.2118 -14.2118 -14.1661 -14.1661 -14.1376 -14.1376 -14.1290 -14.1290 -0.9504 -0.9504 -0.8601 -0.8601 6.7501 6.7501 7.5388 7.5388 9.5161 9.5161 10.1338 10.1338 10.6555 10.6555 10.7083 10.7083 10.8767 10.8767 11.6076 11.6076 12.2478 12.2478 13.4291 13.4291 14.3810 14.3810 14.4762 14.4762 14.6614 14.6614 15.0110 15.0110 15.1629 15.1629 15.2821 15.2821 15.6889 15.6889 16.1202 16.1202 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 0.2256 0.2256 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 k = 0.0000 0.1443 0.0954 ( 4360 PWs) bands (ev): -47.7958 -47.7958 -47.7943 -47.7943 -47.7546 -47.7546 -47.7532 -47.7532 -22.1195 -22.1195 -22.1112 -22.1112 -21.9930 -21.9930 -21.9850 -21.9850 -14.6113 -14.6113 -14.5663 -14.5663 -14.2990 -14.2990 -14.2760 -14.2760 -14.1978 -14.1978 -14.1719 -14.1719 -14.1398 -14.1398 -14.1360 -14.1360 -0.9282 -0.9282 -0.8831 -0.8831 6.9055 6.9055 7.2845 7.2845 9.8033 9.8033 10.0881 10.0881 10.7322 10.7322 10.7473 10.7473 10.8414 10.8414 11.1843 11.1843 12.5775 12.5775 13.0814 13.0814 14.4098 14.4098 14.4347 14.4347 14.9452 14.9452 15.0483 15.0483 15.2238 15.2238 15.5239 15.5239 15.7938 15.7938 16.0244 16.0244 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 0.0339 0.0339 0.0056 0.0056 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 0.2887-0.0000 ( 4408 PWs) bands (ev): -47.7861 -47.7861 -47.7833 -47.7833 -47.7533 -47.7533 -47.7505 -47.7505 -22.1343 -22.1343 -22.1196 -22.1196 -22.0352 -22.0352 -22.0210 -22.0210 -14.6182 -14.6182 -14.5444 -14.5444 -14.4234 -14.4234 -14.3791 -14.3791 -14.2786 -14.2786 -14.2625 -14.2625 -14.1897 -14.1897 -14.1458 -14.1458 -0.5647 -0.5647 -0.5277 -0.5277 7.5465 7.5465 7.9881 7.9881 8.3321 8.3321 8.7564 8.7564 10.4151 10.4151 10.5499 10.5499 11.1944 11.1944 11.6407 11.6407 12.2788 12.2788 12.9825 12.9825 13.7235 13.7235 13.7967 13.7967 14.2182 14.2182 15.3459 15.3459 15.5784 15.5784 15.9179 15.9179 16.0509 16.0509 16.2648 16.2648 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0954 ( 4389 PWs) bands (ev): -47.7854 -47.7854 -47.7840 -47.7840 -47.7525 -47.7525 -47.7511 -47.7511 -22.1309 -22.1309 -22.1236 -22.1236 -22.0312 -22.0312 -22.0240 -22.0240 -14.6032 -14.6032 -14.5674 -14.5674 -14.4092 -14.4092 -14.3883 -14.3883 -14.2723 -14.2723 -14.2639 -14.2639 -14.1795 -14.1795 -14.1572 -14.1572 -0.5554 -0.5554 -0.5369 -0.5369 7.6198 7.6198 7.8158 7.8158 8.5021 8.5021 8.6901 8.6901 10.4475 10.4475 10.5149 10.5149 11.2859 11.2859 11.5057 11.5057 12.4252 12.4252 12.7442 12.7442 13.7147 13.7147 13.7491 13.7491 14.6522 14.6522 15.3084 15.3084 15.5622 15.5622 15.6878 15.6878 16.2495 16.2495 16.3421 16.3421 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 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 0.4330-0.0000 ( 4400 PWs) bands (ev): -47.7742 -47.7742 -47.7714 -47.7714 -47.7526 -47.7526 -47.7499 -47.7499 -22.1408 -22.1408 -22.1281 -22.1281 -22.0773 -22.0773 -22.0649 -22.0649 -14.6153 -14.6153 -14.5698 -14.5698 -14.5176 -14.5176 -14.4927 -14.4927 -14.3535 -14.3535 -14.3197 -14.3197 -14.2234 -14.2234 -14.1759 -14.1759 -0.1609 -0.1609 -0.1240 -0.1240 7.2738 7.2738 7.5270 7.5270 8.1939 8.1939 8.3952 8.3952 10.1253 10.1253 10.2622 10.2622 11.5779 11.5779 11.8897 11.8897 12.5216 12.5216 12.7346 12.7346 13.2718 13.2718 13.5100 13.5100 14.0212 14.0212 15.2593 15.2593 15.4623 15.4623 16.4045 16.4045 16.9176 16.9176 17.2199 17.2200 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.0954 ( 4408 PWs) bands (ev): -47.7736 -47.7736 -47.7722 -47.7722 -47.7519 -47.7519 -47.7505 -47.7505 -22.1382 -22.1382 -22.1318 -22.1318 -22.0737 -22.0737 -22.0676 -22.0676 -14.6054 -14.6054 -14.5829 -14.5829 -14.5114 -14.5114 -14.4991 -14.4991 -14.3445 -14.3445 -14.3279 -14.3279 -14.2102 -14.2102 -14.1867 -14.1867 -0.1517 -0.1517 -0.1333 -0.1333 7.3299 7.3299 7.4549 7.4549 8.2493 8.2493 8.3484 8.3484 10.1581 10.1581 10.2265 10.2265 11.6793 11.6793 11.8654 11.8654 12.4556 12.4556 12.6264 12.6264 13.3515 13.3515 13.4623 13.4623 14.3446 14.3446 15.0021 15.0021 15.5249 15.5249 16.0244 16.0244 16.9944 16.9944 17.1691 17.1691 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 0.8085 0.8085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 4408 PWs) bands (ev): -47.7681 -47.7681 -47.7654 -47.7654 -47.7535 -47.7535 -47.7508 -47.7508 -22.1398 -22.1398 -22.1279 -22.1279 -22.0989 -22.0989 -22.0869 -22.0869 -14.6162 -14.6162 -14.5746 -14.5746 -14.5669 -14.5669 -14.5515 -14.5515 -14.3692 -14.3692 -14.3284 -14.3284 -14.2412 -14.2412 -14.1927 -14.1927 0.0304 0.0304 0.0567 0.0567 6.9412 6.9412 6.9664 6.9664 8.3699 8.3699 8.5092 8.5092 10.0055 10.0055 10.1542 10.1542 11.9110 11.9110 11.9199 11.9199 12.4636 12.4636 12.9683 12.9683 13.0644 13.0644 13.5161 13.5161 13.8032 13.8032 15.1518 15.1518 15.3226 15.3226 16.7994 16.7994 17.4411 17.4411 17.5797 17.5797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0954 ( 4396 PWs) bands (ev): -47.7675 -47.7675 -47.7661 -47.7661 -47.7528 -47.7528 -47.7514 -47.7514 -22.1374 -22.1374 -22.1317 -22.1317 -22.0949 -22.0949 -22.0892 -22.0892 -14.6071 -14.6071 -14.5863 -14.5863 -14.5634 -14.5634 -14.5548 -14.5548 -14.3592 -14.3592 -14.3394 -14.3394 -14.2269 -14.2269 -14.2031 -14.2031 0.0370 0.0370 0.0501 0.0501 6.9444 6.9444 6.9569 6.9569 8.4093 8.4093 8.4789 8.4789 10.0408 10.0408 10.1150 10.1150 11.9468 11.9468 11.9691 11.9691 12.4571 12.4571 12.7206 12.7206 13.1786 13.1786 13.3292 13.3292 14.2707 14.2707 14.9029 14.9029 15.4636 15.4636 16.1157 16.1157 17.7394 17.7394 18.0922 18.0923 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 0.9990 0.9990 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 4393 PWs) bands (ev): -47.7892 -47.7892 -47.7864 -47.7864 -47.7538 -47.7538 -47.7510 -47.7510 -22.1313 -22.1313 -22.1162 -22.1162 -22.0237 -22.0237 -22.0089 -22.0089 -14.6204 -14.6204 -14.5396 -14.5396 -14.3946 -14.3946 -14.3474 -14.3474 -14.2496 -14.2496 -14.2373 -14.2373 -14.1826 -14.1826 -14.1426 -14.1426 -0.6794 -0.6794 -0.6312 -0.6312 7.3215 7.3215 7.8670 7.8670 8.7801 8.7801 9.2461 9.2461 10.1790 10.1790 10.4461 10.4461 11.1512 11.1512 11.7800 11.7800 12.1584 12.1584 13.0729 13.0729 13.9276 13.9276 14.0043 14.0043 14.7695 14.7695 15.0873 15.0873 15.3257 15.3257 15.7359 15.7359 15.8522 15.8522 15.9313 15.9313 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 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 = 0.1250 0.2165 0.0954 ( 4384 PWs) bands (ev): -47.7885 -47.7885 -47.7871 -47.7871 -47.7531 -47.7531 -47.7516 -47.7516 -22.1278 -22.1278 -22.1203 -22.1203 -22.0197 -22.0197 -22.0123 -22.0123 -14.6041 -14.6041 -14.5649 -14.5649 -14.3788 -14.3788 -14.3565 -14.3565 -14.2455 -14.2455 -14.2340 -14.2340 -14.1764 -14.1764 -14.1535 -14.1535 -0.6687 -0.6687 -0.6420 -0.6420 7.4230 7.4230 7.6819 7.6819 8.9497 8.9497 9.1672 9.1672 10.2657 10.2657 10.4102 10.4102 11.2146 11.2146 11.4807 11.4807 12.4495 12.4495 12.8484 12.8484 13.9359 13.9359 13.9757 13.9757 14.9843 14.9843 15.1213 15.1213 15.3898 15.3898 15.6575 15.6575 15.9410 15.9410 15.9945 15.9945 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 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 = 0.1250 0.3608-0.0000 ( 4411 PWs) bands (ev): -47.7779 -47.7779 -47.7752 -47.7752 -47.7526 -47.7526 -47.7498 -47.7498 -22.1397 -22.1397 -22.1266 -22.1266 -22.0640 -22.0640 -22.0510 -22.0510 -14.6118 -14.6118 -14.5548 -14.5548 -14.4842 -14.4842 -14.4490 -14.4490 -14.3387 -14.3387 -14.3114 -14.3114 -14.2228 -14.2228 -14.1756 -14.1756 -0.2879 -0.2879 -0.2480 -0.2480 7.7859 7.7859 8.0266 8.0266 8.1365 8.1365 8.2944 8.2944 9.7122 9.7122 9.8912 9.8912 11.5378 11.5378 11.8622 11.8622 12.7088 12.7088 12.9973 12.9973 13.4014 13.4014 13.5431 13.5431 14.5220 14.5220 15.1017 15.1017 15.3402 15.3402 15.5370 15.5370 16.5161 16.5161 16.7467 16.7468 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 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 = 0.1250 0.3608 0.0954 ( 4417 PWs) bands (ev): -47.7773 -47.7773 -47.7759 -47.7759 -47.7518 -47.7518 -47.7504 -47.7504 -22.1368 -22.1368 -22.1303 -22.1303 -22.0603 -22.0603 -22.0539 -22.0539 -14.6008 -14.6008 -14.5712 -14.5712 -14.4747 -14.4747 -14.4567 -14.4567 -14.3329 -14.3329 -14.3147 -14.3147 -14.2117 -14.2117 -14.1856 -14.1856 -0.2862 -0.2862 -0.2497 -0.2497 7.8360 7.8360 7.9546 7.9546 8.1772 8.1772 8.2645 8.2645 9.7487 9.7487 9.8530 9.8530 11.6544 11.6544 11.8199 11.8199 12.7343 12.7343 12.8610 12.8610 13.3938 13.3938 13.4699 13.4699 14.7879 14.7879 15.0811 15.0811 15.3292 15.3292 15.5154 15.5154 16.5702 16.5702 16.6191 16.6191 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 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 = 0.1250 0.5052-0.0000 ( 4415 PWs) bands (ev): -47.7681 -47.7681 -47.7654 -47.7654 -47.7535 -47.7535 -47.7508 -47.7508 -22.1402 -22.1402 -22.1283 -22.1283 -22.0981 -22.0981 -22.0862 -22.0862 -14.6183 -14.6183 -14.5768 -14.5768 -14.5453 -14.5453 -14.5189 -14.5189 -14.3826 -14.3826 -14.3418 -14.3418 -14.2555 -14.2555 -14.2080 -14.2080 0.0110 0.0110 0.0688 0.0688 7.1483 7.1483 7.2617 7.2617 8.4158 8.4158 8.5636 8.5636 9.4744 9.4744 9.5505 9.5505 11.9527 11.9527 12.1718 12.1718 12.6655 12.6655 12.9642 12.9642 13.2401 13.2401 13.4939 13.4939 14.5304 14.5304 14.8559 14.8559 15.1059 15.1059 16.4255 16.4255 17.1842 17.1842 17.3409 17.3409 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 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 = 0.1250 0.5052 0.0954 ( 4417 PWs) bands (ev): -47.7675 -47.7675 -47.7662 -47.7662 -47.7527 -47.7527 -47.7514 -47.7514 -22.1377 -22.1377 -22.1320 -22.1320 -22.0944 -22.0944 -22.0887 -22.0887 -14.6123 -14.6123 -14.5841 -14.5841 -14.5418 -14.5418 -14.5240 -14.5240 -14.3749 -14.3749 -14.3495 -14.3495 -14.2437 -14.2437 -14.2171 -14.2171 0.0123 0.0123 0.0674 0.0675 7.1713 7.1713 7.2360 7.2360 8.4288 8.4288 8.5464 8.5464 9.4827 9.4827 9.5467 9.5467 12.0480 12.0480 12.1865 12.1865 12.6350 12.6350 12.8591 12.8591 13.2443 13.2443 13.4087 13.4087 14.5896 14.5896 14.8605 14.8605 15.3405 15.3405 16.0718 16.0718 17.2050 17.2050 17.3278 17.3278 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 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 = 0.2500 0.4330-0.0000 ( 4411 PWs) bands (ev): -47.7681 -47.7681 -47.7654 -47.7654 -47.7535 -47.7535 -47.7508 -47.7508 -22.1404 -22.1404 -22.1286 -22.1286 -22.0975 -22.0975 -22.0854 -22.0854 -14.6174 -14.6174 -14.5739 -14.5739 -14.5206 -14.5206 -14.4884 -14.4884 -14.3990 -14.3990 -14.3581 -14.3581 -14.2715 -14.2715 -14.2247 -14.2247 -0.0019 -0.0019 0.0744 0.0744 7.5426 7.5426 7.6469 7.6469 8.4584 8.4584 8.6210 8.6210 8.7440 8.7440 9.0123 9.0123 11.9630 11.9630 12.3796 12.3796 13.0230 13.0230 13.1156 13.1156 13.3675 13.3675 13.4547 13.4547 14.3710 14.3710 14.9739 14.9739 15.2987 15.2987 15.9143 15.9143 16.8385 16.8385 16.9559 16.9559 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 0.3786 0.3786 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0954 ( 4426 PWs) bands (ev): -47.7675 -47.7675 -47.7662 -47.7662 -47.7527 -47.7527 -47.7514 -47.7514 -22.1381 -22.1381 -22.1323 -22.1323 -22.0939 -22.0939 -22.0879 -22.0879 -14.6125 -14.6125 -14.5809 -14.5809 -14.5148 -14.5148 -14.4956 -14.4956 -14.3947 -14.3947 -14.3612 -14.3612 -14.2626 -14.2626 -14.2318 -14.2318 -0.0019 -0.0019 0.0744 0.0744 7.5635 7.5635 7.6298 7.6298 8.4555 8.4555 8.6103 8.6103 8.8004 8.8004 8.9453 8.9453 12.1381 12.1381 12.3529 12.3529 12.9943 12.9943 13.1140 13.1140 13.2430 13.2430 13.3585 13.3585 14.5188 14.5188 14.8341 14.8341 15.4866 15.4866 15.8173 15.8173 16.8147 16.8147 16.8754 16.8754 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 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 = 0.2500 0.5774-0.0000 ( 4423 PWs) bands (ev): -47.7620 -47.7620 -47.7593 -47.7593 -47.7560 -47.7560 -47.7532 -47.7532 -22.1347 -22.1347 -22.1236 -22.1236 -22.1172 -22.1172 -22.1057 -22.1057 -14.6295 -14.6295 -14.5929 -14.5929 -14.5113 -14.5113 -14.4905 -14.4905 -14.4309 -14.4309 -14.3775 -14.3775 -14.2967 -14.2967 -14.2507 -14.2507 0.1238 0.1238 0.2200 0.2200 7.4638 7.4638 7.5644 7.5644 8.3598 8.3598 8.5029 8.5029 8.6135 8.6135 8.7571 8.7571 12.4684 12.4684 12.5771 12.5771 12.8510 12.8510 13.2173 13.2173 13.4022 13.4022 13.4388 13.4388 14.3234 14.3234 14.6706 14.6706 15.7446 15.7446 16.6880 16.6880 17.1003 17.1003 17.3943 17.3943 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 0.9524 0.9524 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.0954 ( 4407 PWs) bands (ev): -47.7615 -47.7615 -47.7602 -47.7602 -47.7550 -47.7550 -47.7537 -47.7537 -22.1328 -22.1328 -22.1278 -22.1278 -22.1129 -22.1129 -22.1073 -22.1073 -14.6260 -14.6260 -14.5968 -14.5968 -14.5073 -14.5073 -14.4969 -14.4969 -14.4272 -14.4272 -14.3797 -14.3797 -14.2898 -14.2898 -14.2559 -14.2559 0.1240 0.1240 0.2198 0.2198 7.4736 7.4736 7.5551 7.5551 8.3749 8.3749 8.4850 8.4850 8.6061 8.6061 8.7644 8.7644 12.5006 12.5006 12.5636 12.5636 12.8840 12.8840 13.1340 13.1340 13.3218 13.3218 13.5213 13.5213 14.4072 14.4072 14.6327 14.6327 15.9557 15.9557 16.4389 16.4389 17.0386 17.0386 17.1852 17.1852 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 0.0408 0.0408 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 14.3642 ev ! total energy = -542.98394356 Ry Harris-Foulkes estimate = -542.98394356 Ry estimated scf accuracy < 4.4E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -73.05767204 Ry hartree contribution = 61.07646149 Ry xc contribution = -176.71770923 Ry ewald contribution = -354.28483110 Ry smearing contrib. (-TS) = -0.00019269 Ry convergence has been achieved in 9 iterations Writing output data file Hf2S.save init_run : 1.25s CPU 1.33s WALL ( 1 calls) electrons : 34.66s CPU 35.27s WALL ( 1 calls) Called by init_run: wfcinit : 1.03s CPU 1.06s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.98s CPU 29.49s WALL ( 10 calls) sum_band : 4.80s CPU 4.84s WALL ( 10 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.02s CPU 0.00s WALL ( 10 calls) v_xc : 0.01s CPU 0.03s WALL ( 10 calls) newd : 0.87s CPU 0.90s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 420 calls) cegterg : 27.42s CPU 27.85s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.36s CPU 1.34s WALL ( 200 calls) addusdens : 0.45s CPU 0.44s WALL ( 10 calls) Called by *egterg: h_psi : 15.76s CPU 16.16s WALL ( 890 calls) s_psi : 1.68s CPU 1.64s WALL ( 890 calls) g_psi : 0.04s CPU 0.04s WALL ( 670 calls) cdiaghg : 7.74s CPU 7.95s WALL ( 850 calls) cegterg:over : 1.05s CPU 1.10s WALL ( 670 calls) cegterg:upda : 0.93s CPU 0.84s WALL ( 670 calls) cegterg:last : 0.34s CPU 0.30s WALL ( 200 calls) cdiaghg:chol : 0.47s CPU 0.47s WALL ( 850 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 850 calls) cdiaghg:para : 0.47s CPU 0.54s WALL ( 1700 calls) Called by h_psi: h_psi:vloc : 12.24s CPU 12.61s WALL ( 890 calls) h_psi:vnl : 3.48s CPU 3.50s WALL ( 890 calls) add_vuspsi : 1.89s CPU 1.93s WALL ( 890 calls) General routines calbec : 2.08s CPU 2.09s WALL ( 1090 calls) fft : 0.08s CPU 0.07s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 13.56s CPU 13.93s WALL ( 189612 calls) interpolate : 0.02s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 5.24s CPU 5.37s WALL ( 189996 calls) PWSCF : 38.94s CPU 40.41s WALL This run was terminated on: 19:23:48 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=