Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:17: 1 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 I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 47 34 9 2043 1246 181 Max 48 35 10 2048 1263 186 Sum 3427 2479 673 147263 90325 13133 bravais-lattice index = 14 lattice parameter (alat) = 13.6533 a.u. unit-cell volume = 2010.4268 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 66.00 number of Kohn-Sham states= 80 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)= 13.653270 celldm(2)= 1.000000 celldm(3)= 0.912111 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 0.912111 ) 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 1.096358 ) PseudoPot. # 1 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 PseudoPot. # 2 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 Hf 12.00 178.49000 Hf( 1.00) I 7.00 126.90450 I( 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 ) ( 0.4560554 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4560554 ) 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 ) ( 0.4560554 ) 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 ) ( 0.4560554 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4560554 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4560554 ) 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 ) ( 0.4560554 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4560554 ) 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 ) ( 0.4560554 ) 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 ) ( 0.4560554 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4560554 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4560554 ) 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= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2740895), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5481791), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2740895), wk = 0.1875000 k( 6) = ( 0.0000000 0.2886751 -0.5481791), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5773503 0.2740895), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5773503 -0.5481791), wk = 0.0468750 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.4330127 0.2740895), wk = 0.1875000 k( 12) = ( 0.2500000 0.4330127 -0.5481791), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0468750 k( 8) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 9) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0937500 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1875000 k( 12) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0937500 Dense grid: 147263 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 90325 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.40 Mb ( 328, 80) NL pseudopotentials 0.68 Mb ( 164, 272) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.02 Mb ( 2046) G-vector shells 0.01 Mb ( 1026) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.60 Mb ( 328, 320) Each subspace H/S matrix 0.04 Mb ( 53, 53) Each matrix 0.66 Mb ( 272, 2, 80) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 65.99590, renormalised to 66.00000 Starting wfc are 88 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 52.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.64E-04, avg # of iterations = 5.0 total cpu time spent up to now is 20.6 secs total energy = -451.12809501 Ry Harris-Foulkes estimate = -451.18479373 Ry estimated scf accuracy < 0.11834255 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-04, avg # of iterations = 2.8 total cpu time spent up to now is 26.9 secs total energy = -451.14577095 Ry Harris-Foulkes estimate = -451.16048156 Ry estimated scf accuracy < 0.02387099 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 4.3 total cpu time spent up to now is 34.3 secs total energy = -451.14884379 Ry Harris-Foulkes estimate = -451.16105836 Ry estimated scf accuracy < 0.03237023 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-05, avg # of iterations = 2.5 total cpu time spent up to now is 40.1 secs total energy = -451.15489462 Ry Harris-Foulkes estimate = -451.15496391 Ry estimated scf accuracy < 0.00053730 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.14E-07, avg # of iterations = 4.9 total cpu time spent up to now is 48.0 secs total energy = -451.15506463 Ry Harris-Foulkes estimate = -451.15508600 Ry estimated scf accuracy < 0.00005912 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.96E-08, avg # of iterations = 2.8 total cpu time spent up to now is 53.5 secs total energy = -451.15507151 Ry Harris-Foulkes estimate = -451.15507251 Ry estimated scf accuracy < 0.00000240 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-09, avg # of iterations = 4.0 total cpu time spent up to now is 61.1 secs total energy = -451.15507266 Ry Harris-Foulkes estimate = -451.15507291 Ry estimated scf accuracy < 0.00000070 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-09, avg # of iterations = 2.1 total cpu time spent up to now is 66.2 secs total energy = -451.15507273 Ry Harris-Foulkes estimate = -451.15507274 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.63E-11, avg # of iterations = 3.8 total cpu time spent up to now is 73.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11259 PWs) bands (ev): -56.8658 -56.8658 -56.8536 -56.8536 -31.1986 -31.1986 -31.1575 -31.1575 -23.5593 -23.5593 -23.5118 -23.5118 -23.5043 -23.5043 -23.2680 -23.2680 -8.0496 -8.0496 -7.1845 -7.1845 -7.1837 -7.1837 -7.1065 -7.1065 -7.0992 -7.0992 -7.0414 -7.0414 0.0505 0.0505 0.2843 0.2843 0.9648 0.9648 1.4150 1.4150 1.8153 1.8153 1.8282 1.8282 2.2324 2.2324 2.3199 2.3199 2.4191 2.4191 2.4643 2.4643 2.6927 2.6927 2.7956 2.7956 2.8512 2.8512 3.2370 3.2370 3.4073 3.4073 3.5148 3.5148 4.5903 4.5903 4.6787 4.6787 5.3654 5.3654 7.3092 7.3092 7.5290 7.5290 7.6478 7.6478 7.7002 7.7002 8.1307 8.1307 8.3693 8.3693 8.4743 8.4743 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 0.0000 0.0000 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 0.2741 ( 11247 PWs) bands (ev): -56.8640 -56.8640 -56.8554 -56.8554 -31.1925 -31.1925 -31.1633 -31.1633 -23.5514 -23.5514 -23.5124 -23.5124 -23.4775 -23.4775 -23.3049 -23.3049 -7.9291 -7.9291 -7.2690 -7.2690 -7.1686 -7.1686 -7.1616 -7.1616 -7.1101 -7.1101 -7.0610 -7.0610 0.2860 0.2860 0.6561 0.6561 1.0212 1.0212 1.4286 1.4286 1.5052 1.5052 1.6826 1.6826 1.8066 1.8066 2.3256 2.3256 2.4673 2.4673 2.5544 2.5544 2.5805 2.5805 2.7112 2.7112 3.1152 3.1152 3.3151 3.3151 3.3499 3.3499 3.6758 3.6758 4.1152 4.1152 4.4909 4.4909 5.8958 5.8958 7.2587 7.2587 7.4119 7.4119 7.4727 7.4727 7.5004 7.5004 8.0927 8.0927 8.8295 8.8295 8.8686 8.8686 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 0.0000 0.0000 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 0.0000-0.5482 ( 11248 PWs) bands (ev): -56.8597 -56.8597 -56.8597 -56.8597 -31.1778 -31.1778 -31.1778 -31.1778 -23.5319 -23.5319 -23.5319 -23.5319 -23.3926 -23.3926 -23.3926 -23.3926 -7.6180 -7.6180 -7.6180 -7.6180 -7.1383 -7.1383 -7.1383 -7.1383 -7.1101 -7.1101 -7.1101 -7.1101 0.8472 0.8472 0.8472 0.8472 1.1862 1.1862 1.1862 1.1862 1.5111 1.5111 1.5111 1.5111 1.8487 1.8487 1.8487 1.8487 2.5295 2.5295 2.5295 2.5295 2.5832 2.5832 2.5832 2.5832 2.8625 2.8625 2.8625 2.8625 3.8428 3.8428 3.8428 3.8428 4.2277 4.2277 4.2277 4.2277 6.9035 6.9035 6.9035 6.9035 7.1930 7.1930 7.1930 7.1930 7.4095 7.4095 7.4095 7.4095 9.6814 9.6820 9.6824 9.6835 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 0.3004 0.3004 0.3004 0.3004 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 ( 11300 PWs) bands (ev): -56.8658 -56.8658 -56.8536 -56.8536 -31.1988 -31.1988 -31.1575 -31.1575 -23.5594 -23.5594 -23.5120 -23.5120 -23.5044 -23.5044 -23.2679 -23.2679 -7.9567 -7.9567 -7.2563 -7.2563 -7.2004 -7.2004 -7.1386 -7.1386 -7.1053 -7.1053 -7.0452 -7.0452 0.1530 0.1530 0.4199 0.4199 1.0517 1.0517 1.4597 1.4597 1.7312 1.7312 1.9108 1.9108 2.1512 2.1512 2.3385 2.3385 2.4341 2.4341 2.5009 2.5009 2.6285 2.6285 2.7760 2.7760 2.8540 2.8540 2.9880 2.9880 3.3314 3.3314 3.8347 3.8347 4.1156 4.1156 4.4741 4.4741 5.3516 5.3516 7.0846 7.0846 7.4432 7.4432 7.6364 7.6364 7.6833 7.6833 8.3122 8.3122 8.7601 8.7601 8.8254 8.8254 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 0.0000 0.0000 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 0.2741 ( 11283 PWs) bands (ev): -56.8640 -56.8640 -56.8554 -56.8554 -31.1926 -31.1926 -31.1634 -31.1634 -23.5514 -23.5514 -23.5125 -23.5125 -23.4776 -23.4776 -23.3049 -23.3049 -7.8424 -7.8424 -7.2439 -7.2439 -7.2312 -7.2312 -7.1733 -7.1733 -7.1383 -7.1383 -7.0992 -7.0992 0.3142 0.3142 0.6661 0.6661 1.0936 1.0936 1.3365 1.3365 1.4627 1.4627 1.8692 1.8692 1.9685 1.9685 2.2976 2.2976 2.3539 2.3539 2.5009 2.5009 2.6411 2.6411 2.8499 2.8499 3.0783 3.0783 3.1814 3.1814 3.5409 3.5409 3.6518 3.6518 3.9300 3.9300 4.3006 4.3006 5.9450 5.9450 7.0987 7.0987 7.3546 7.3546 7.4262 7.4262 7.5047 7.5047 8.2960 8.2960 8.7429 8.7429 8.7961 8.7961 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 0.0000 0.0000 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 0.2887-0.5482 ( 11282 PWs) bands (ev): -56.8597 -56.8597 -56.8597 -56.8597 -31.1778 -31.1778 -31.1778 -31.1778 -23.5320 -23.5320 -23.5320 -23.5320 -23.3926 -23.3926 -23.3926 -23.3926 -7.5508 -7.5508 -7.5503 -7.5503 -7.1867 -7.1867 -7.1798 -7.1798 -7.1460 -7.1460 -7.1396 -7.1396 0.6552 0.6552 0.6591 0.6591 1.2005 1.2005 1.2152 1.2152 1.6734 1.6734 1.6876 1.6876 1.8654 1.8654 1.8900 1.8900 2.4421 2.4421 2.5196 2.5196 2.6588 2.6588 2.6897 2.6897 3.1516 3.1516 3.1531 3.1531 3.7026 3.7026 3.7616 3.7616 4.0635 4.0635 4.1000 4.1000 6.9430 6.9430 6.9659 6.9659 7.1521 7.1521 7.1862 7.1862 7.4213 7.4213 7.4417 7.4417 9.1541 9.1541 9.1795 9.1795 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 0.0230 0.0230 0.0044 0.0044 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 = 0.0000-0.5774 0.0000 ( 11290 PWs) bands (ev): -56.8658 -56.8658 -56.8537 -56.8537 -31.1989 -31.1989 -31.1574 -31.1574 -23.5594 -23.5594 -23.5120 -23.5120 -23.5045 -23.5045 -23.2678 -23.2678 -7.8186 -7.8186 -7.4004 -7.4004 -7.1836 -7.1836 -7.1642 -7.1642 -7.1614 -7.1614 -7.0116 -7.0116 0.2416 0.2416 0.6061 0.6061 1.2800 1.2800 1.5430 1.5430 1.6548 1.6548 1.9460 1.9460 2.0943 2.0943 2.1849 2.1849 2.2935 2.2935 2.4621 2.4621 2.4926 2.4926 2.5898 2.5898 2.7902 2.7902 3.0963 3.0963 3.5322 3.5322 3.6964 3.6964 4.2299 4.2299 4.3014 4.3014 5.2684 5.2684 6.7074 6.7074 7.3869 7.3869 7.6219 7.6219 7.6631 7.6631 8.3123 8.3123 9.2476 9.2476 9.3555 9.3555 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 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 = 0.0000-0.5774 0.2741 ( 11320 PWs) bands (ev): -56.8640 -56.8640 -56.8554 -56.8554 -31.1928 -31.1928 -31.1634 -31.1634 -23.5514 -23.5514 -23.5126 -23.5126 -23.4777 -23.4777 -23.3049 -23.3049 -7.7113 -7.7113 -7.3651 -7.3651 -7.2003 -7.2003 -7.1805 -7.1805 -7.1662 -7.1662 -7.1341 -7.1341 0.3455 0.3455 0.6997 0.6997 1.2940 1.2940 1.3152 1.3152 1.4133 1.4133 1.8411 1.8411 2.0796 2.0796 2.1783 2.1783 2.2433 2.2433 2.5861 2.5861 2.6627 2.6627 2.7372 2.7372 3.1124 3.1124 3.2257 3.2257 3.5114 3.5114 3.7710 3.7710 3.9516 3.9516 4.1973 4.1973 5.9219 5.9219 6.8019 6.8019 7.3018 7.3018 7.4082 7.4082 7.4878 7.4878 8.4868 8.4868 8.9713 8.9713 9.0247 9.0247 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 0.9987 0.9987 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 = 0.0000-0.5774-0.5482 ( 11316 PWs) bands (ev): -56.8597 -56.8597 -56.8597 -56.8597 -31.1779 -31.1779 -31.1779 -31.1779 -23.5321 -23.5321 -23.5321 -23.5321 -23.3927 -23.3927 -23.3927 -23.3927 -7.4407 -7.4407 -7.4407 -7.4407 -7.2792 -7.2792 -7.2792 -7.2792 -7.1675 -7.1675 -7.1675 -7.1675 0.5834 0.5834 0.5834 0.5834 1.3185 1.3185 1.3185 1.3185 1.3896 1.3896 1.3896 1.3896 2.2024 2.2024 2.2024 2.2024 2.4429 2.4429 2.4429 2.4429 2.7354 2.7354 2.7354 2.7354 3.3210 3.3210 3.3210 3.3210 3.7664 3.7664 3.7664 3.7664 3.9730 3.9730 3.9730 3.9730 6.9868 6.9868 6.9868 6.9868 7.1190 7.1190 7.1190 7.1190 7.3765 7.3765 7.3765 7.3765 8.9243 8.9243 8.9243 8.9243 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 0.0009 0.0009 0.0009 0.0009 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 ( 11305 PWs) bands (ev): -56.8658 -56.8658 -56.8537 -56.8537 -31.1989 -31.1989 -31.1574 -31.1574 -23.5594 -23.5594 -23.5121 -23.5121 -23.5045 -23.5045 -23.2678 -23.2678 -7.8235 -7.8235 -7.3437 -7.3437 -7.2862 -7.2862 -7.1593 -7.1593 -7.1109 -7.1109 -7.0167 -7.0167 0.3081 0.3081 0.6028 0.6028 1.1771 1.1771 1.5858 1.5858 1.6778 1.6778 1.8564 1.8564 1.9711 1.9711 2.0123 2.0123 2.2764 2.2764 2.5900 2.5900 2.6557 2.6557 2.7620 2.7620 2.9076 2.9076 3.0343 3.0343 3.4951 3.4951 3.6511 3.6511 4.1233 4.1233 4.3476 4.3476 5.2524 5.2524 6.8694 6.8694 7.2165 7.2165 7.6115 7.6115 7.6662 7.6662 8.7122 8.7122 8.8338 8.8338 9.4479 9.4479 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 0.8406 0.8406 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 0.2741 ( 11289 PWs) bands (ev): -56.8640 -56.8640 -56.8554 -56.8554 -31.1926 -31.1926 -31.1634 -31.1634 -23.5514 -23.5514 -23.5125 -23.5125 -23.4776 -23.4776 -23.3049 -23.3049 -7.7171 -7.7171 -7.3136 -7.3136 -7.2605 -7.2605 -7.2004 -7.2004 -7.1411 -7.1411 -7.1251 -7.1251 0.3805 0.3805 0.7556 0.7556 1.1765 1.1765 1.3037 1.3037 1.4310 1.4310 1.7531 1.7531 1.9890 1.9890 2.2881 2.2881 2.3666 2.3666 2.5311 2.5311 2.5907 2.5907 2.7923 2.7923 3.1138 3.1138 3.2307 3.2307 3.5773 3.5773 3.7491 3.7491 3.9214 3.9214 4.2602 4.2602 5.9038 5.9038 6.9221 6.9221 7.2111 7.2111 7.3512 7.3512 7.4969 7.4969 8.5354 8.5354 8.7662 8.7663 8.9610 8.9610 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 0.0989 0.0989 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 0.4330-0.5482 ( 11300 PWs) bands (ev): -56.8597 -56.8597 -56.8597 -56.8597 -31.1779 -31.1779 -31.1779 -31.1779 -23.5320 -23.5320 -23.5320 -23.5320 -23.3926 -23.3926 -23.3926 -23.3926 -7.4504 -7.4504 -7.4504 -7.4504 -7.2405 -7.2405 -7.2405 -7.2405 -7.1967 -7.1967 -7.1967 -7.1967 0.6356 0.6356 0.6356 0.6356 1.2025 1.2025 1.2025 1.2025 1.4224 1.4224 1.4224 1.4224 2.2332 2.2332 2.2332 2.2332 2.4300 2.4300 2.4300 2.4300 2.7191 2.7191 2.7191 2.7191 3.3329 3.3329 3.3329 3.3329 3.7691 3.7691 3.7691 3.7691 4.0089 4.0089 4.0089 4.0089 6.9937 6.9937 6.9937 6.9937 7.0907 7.0907 7.0907 7.0907 7.3642 7.3642 7.3642 7.3642 8.9078 8.9078 8.9079 8.9079 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 0.0006 0.0006 0.0006 0.0006 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 6.8920 ev ! total energy = -451.15507274 Ry Harris-Foulkes estimate = -451.15507274 Ry estimated scf accuracy < 1.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -150.44785463 Ry hartree contribution = 95.30553332 Ry xc contribution = -177.94111024 Ry ewald contribution = -218.07136880 Ry smearing contrib. (-TS) = -0.00027240 Ry convergence has been achieved in 9 iterations Writing output data file HfI3.save init_run : 2.12s CPU 2.18s WALL ( 1 calls) electrons : 65.05s CPU 65.56s WALL ( 1 calls) Called by init_run: wfcinit : 1.74s CPU 1.76s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 55.60s CPU 56.02s WALL ( 10 calls) sum_band : 8.21s CPU 8.28s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.01s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 1.18s CPU 1.18s WALL ( 10 calls) mix_rho : 0.06s CPU 0.05s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.10s WALL ( 252 calls) cegterg : 54.08s CPU 54.49s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.08s CPU 1.08s WALL ( 120 calls) addusdens : 0.58s CPU 0.59s WALL ( 10 calls) Called by *egterg: h_psi : 35.37s CPU 35.67s WALL ( 551 calls) s_psi : 2.28s CPU 2.19s WALL ( 551 calls) g_psi : 0.02s CPU 0.03s WALL ( 419 calls) cdiaghg : 14.05s CPU 14.04s WALL ( 527 calls) cegterg:over : 1.56s CPU 1.60s WALL ( 419 calls) cegterg:upda : 0.90s CPU 0.97s WALL ( 419 calls) cegterg:last : 0.34s CPU 0.36s WALL ( 120 calls) cdiaghg:chol : 0.53s CPU 0.53s WALL ( 527 calls) cdiaghg:inve : 0.40s CPU 0.39s WALL ( 527 calls) cdiaghg:para : 1.08s CPU 1.20s WALL ( 1054 calls) Called by h_psi: h_psi:vloc : 31.73s CPU 32.10s WALL ( 551 calls) h_psi:vnl : 3.56s CPU 3.50s WALL ( 551 calls) add_vuspsi : 1.68s CPU 1.79s WALL ( 551 calls) General routines calbec : 2.46s CPU 2.30s WALL ( 671 calls) fft : 0.22s CPU 0.20s WALL ( 304 calls) ffts : 0.02s CPU 0.04s WALL ( 80 calls) fftw : 36.64s CPU 37.03s WALL ( 123896 calls) interpolate : 0.09s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 28.12s CPU 28.31s WALL ( 124280 calls) PWSCF : 1m12.62s CPU 1m19.51s WALL This run was terminated on: 23:18:21 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=