Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:19 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 Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 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 82 63 17 4162 2803 396 Max 84 64 18 4167 2823 399 Sum 5911 4543 1237 299837 202441 28643 bravais-lattice index = 14 lattice parameter (alat) = 14.3539 a.u. unit-cell volume = 2091.1826 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 416.0000 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)= 14.353869 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 for Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 Cr 14.00 51.99610 Cr( 1.00) Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 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. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 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 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), 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 = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 299837 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 202441 G-vectors FFT dimensions: ( 81, 81, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.70 Mb ( 724, 154) NL pseudopotentials 1.75 Mb ( 362, 316) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.03 Mb ( 4166) G-vector shells 0.01 Mb ( 1194) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.81 Mb ( 724, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.49 Mb ( 316, 2, 154) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 127.99358, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 84.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 27.1 secs total energy = -1044.59017661 Ry Harris-Foulkes estimate = -1052.60544672 Ry estimated scf accuracy < 9.48814317 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-03, avg # of iterations = 4.0 total cpu time spent up to now is 51.4 secs total energy = -1040.09171595 Ry Harris-Foulkes estimate = -1077.26679924 Ry estimated scf accuracy < 155.27520445 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-03, avg # of iterations = 3.2 total cpu time spent up to now is 70.8 secs total energy = -1050.90602248 Ry Harris-Foulkes estimate = -1051.37706999 Ry estimated scf accuracy < 1.05191181 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 3.1 total cpu time spent up to now is 87.9 secs total energy = -1051.08877349 Ry Harris-Foulkes estimate = -1051.14493888 Ry estimated scf accuracy < 1.22853164 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 101.5 secs total energy = -1051.09873126 Ry Harris-Foulkes estimate = -1051.15471565 Ry estimated scf accuracy < 1.97613388 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.22E-04, avg # of iterations = 1.0 total cpu time spent up to now is 114.9 secs total energy = -1051.11875431 Ry Harris-Foulkes estimate = -1051.12221232 Ry estimated scf accuracy < 0.00969713 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 5.2 total cpu time spent up to now is 140.1 secs total energy = -1051.12141799 Ry Harris-Foulkes estimate = -1051.12435239 Ry estimated scf accuracy < 0.01735315 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.58E-06, avg # of iterations = 1.0 total cpu time spent up to now is 153.6 secs total energy = -1051.12233848 Ry Harris-Foulkes estimate = -1051.12298008 Ry estimated scf accuracy < 0.00228508 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-06, avg # of iterations = 1.5 total cpu time spent up to now is 167.4 secs total energy = -1051.12256465 Ry Harris-Foulkes estimate = -1051.12270016 Ry estimated scf accuracy < 0.00072436 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.66E-07, avg # of iterations = 3.0 total cpu time spent up to now is 183.5 secs total energy = -1051.12266965 Ry Harris-Foulkes estimate = -1051.12269040 Ry estimated scf accuracy < 0.00004871 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-08, avg # of iterations = 4.6 total cpu time spent up to now is 203.7 secs total energy = -1051.12268059 Ry Harris-Foulkes estimate = -1051.12268238 Ry estimated scf accuracy < 0.00000542 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.24E-09, avg # of iterations = 3.4 total cpu time spent up to now is 221.3 secs total energy = -1051.12268119 Ry Harris-Foulkes estimate = -1051.12268159 Ry estimated scf accuracy < 0.00000085 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 3.9 total cpu time spent up to now is 240.5 secs total energy = -1051.12268106 Ry Harris-Foulkes estimate = -1051.12268183 Ry estimated scf accuracy < 0.00000335 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 4.0 total cpu time spent up to now is 259.0 secs total energy = -1051.12268138 Ry Harris-Foulkes estimate = -1051.12268161 Ry estimated scf accuracy < 0.00000242 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 2.1 total cpu time spent up to now is 273.2 secs total energy = -1051.12268141 Ry Harris-Foulkes estimate = -1051.12268160 Ry estimated scf accuracy < 0.00000997 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.66E-10, avg # of iterations = 1.1 total cpu time spent up to now is 286.8 secs total energy = -1051.12268151 Ry Harris-Foulkes estimate = -1051.12268151 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-11, avg # of iterations = 3.6 total cpu time spent up to now is 302.4 secs total energy = -1051.12268151 Ry Harris-Foulkes estimate = -1051.12268151 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 4.0 total cpu time spent up to now is 318.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 25269 PWs) bands (ev): -62.9776 -62.9776 -62.9768 -62.9768 -62.9767 -62.9767 -62.9767 -62.9767 -35.0470 -35.0470 -35.0469 -35.0469 -35.0469 -35.0469 -35.0429 -35.0429 -34.0820 -34.0820 -34.0820 -34.0820 -34.0782 -34.0782 -34.0782 -34.0782 -34.0639 -34.0639 -34.0598 -34.0598 -34.0537 -34.0537 -34.0537 -34.0537 -6.0334 -6.0334 -5.0528 -5.0528 -4.6514 -4.6514 -4.6454 -4.6454 -4.6454 -4.6454 -4.5807 -4.5807 -4.5747 -4.5747 -4.5747 -4.5747 0.2119 0.2119 0.2119 0.2119 0.2291 0.2291 0.2291 0.2291 1.2621 1.2621 1.7633 1.7633 1.8452 1.8452 1.8452 1.8452 1.8830 1.8830 1.8873 1.8873 1.9483 1.9483 1.9483 1.9483 2.7856 2.7856 2.8359 2.8359 2.8359 2.8359 4.1998 4.1998 4.1998 4.1998 4.9798 4.9798 4.9798 4.9798 5.4526 5.4526 5.5685 5.5685 5.5685 5.5685 5.6189 5.6189 5.6189 5.6189 5.6331 5.6331 6.0007 6.0007 6.1631 6.1631 6.1631 6.1631 6.2082 6.2082 6.4180 6.4180 6.4180 6.4180 6.8983 6.8983 7.5919 7.5919 7.5919 7.5919 7.6885 7.6885 8.0626 8.0626 8.1057 8.1057 8.1057 8.1057 8.1384 8.1384 8.1384 8.1384 8.3919 8.3919 8.3919 8.3919 8.4060 8.4060 8.4137 8.4137 8.4386 8.4386 8.4386 8.4386 9.0390 9.0390 10.1491 10.1491 10.3779 10.3779 10.6135 10.6135 10.6135 10.6136 10.6723 10.6723 10.7560 10.7560 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5587 0.5587 0.5587 0.5587 0.3091 0.3091 0.2029 0.2029 0.0392 0.0392 0.0392 0.0392 0.0000 0.0000 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 0.3062 ( 25296 PWs) bands (ev): -62.9775 -62.9775 -62.9774 -62.9774 -62.9774 -62.9774 -62.9774 -62.9774 -35.0471 -35.0471 -35.0470 -35.0470 -35.0466 -35.0466 -35.0433 -35.0433 -34.0820 -34.0820 -34.0814 -34.0814 -34.0788 -34.0788 -34.0783 -34.0783 -34.0631 -34.0631 -34.0596 -34.0596 -34.0550 -34.0550 -34.0537 -34.0537 -5.9157 -5.9157 -5.1443 -5.1443 -4.7495 -4.7495 -4.6567 -4.6567 -4.6525 -4.6525 -4.5770 -4.5770 -4.5721 -4.5721 -4.5710 -4.5710 0.1494 0.1494 0.1844 0.1844 0.2081 0.2081 0.2303 0.2303 1.4412 1.4412 1.6488 1.6488 1.8169 1.8169 1.8660 1.8660 1.8687 1.8687 1.9395 1.9395 1.9396 1.9396 2.2662 2.2662 3.0573 3.0573 3.1125 3.1125 3.4178 3.4178 4.1688 4.1688 4.1700 4.1700 4.8624 4.8624 4.8659 4.8659 4.8822 4.8822 5.3598 5.3598 5.4378 5.4378 5.4452 5.4452 5.4723 5.4723 5.4781 5.4781 5.5296 5.5296 6.0513 6.0513 6.1760 6.1760 6.2563 6.2563 6.4073 6.4073 6.4442 6.4442 6.5208 6.5208 7.4424 7.4424 7.5893 7.5893 7.6201 7.6201 7.8549 7.8549 7.9002 7.9002 8.2727 8.2727 8.2866 8.2866 8.3651 8.3651 8.3970 8.3970 8.4191 8.4191 8.4323 8.4323 8.4540 8.4540 8.5064 8.5064 8.5144 8.5144 9.3327 9.3327 10.2506 10.2506 10.3197 10.3197 10.3569 10.3569 10.4402 10.4402 10.5234 10.5234 10.7212 10.7212 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 0.9999 0.9999 0.9997 0.9997 0.9005 0.9005 0.4647 0.4647 0.1460 0.1460 0.0609 0.0609 0.0130 0.0130 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 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 0.0000-0.6124 ( 25342 PWs) bands (ev): -62.9782 -62.9782 -62.9782 -62.9782 -62.9782 -62.9782 -62.9780 -62.9780 -35.0472 -35.0472 -35.0471 -35.0471 -35.0461 -35.0461 -35.0440 -35.0440 -34.0821 -34.0821 -34.0803 -34.0803 -34.0802 -34.0802 -34.0785 -34.0785 -34.0625 -34.0625 -34.0581 -34.0581 -34.0576 -34.0576 -34.0539 -34.0539 -5.7182 -5.7182 -5.3511 -5.3511 -4.7791 -4.7791 -4.6634 -4.6634 -4.6591 -4.6591 -4.6067 -4.6067 -4.5718 -4.5718 -4.5679 -4.5679 0.0954 0.0954 0.1562 0.1562 0.2069 0.2069 0.2287 0.2287 1.5123 1.5123 1.5982 1.5982 1.8000 1.8000 1.8797 1.8797 1.8860 1.8860 1.9275 1.9275 2.2595 2.2595 2.4598 2.4598 3.5214 3.5214 3.6238 3.6238 3.8983 3.8983 3.9244 3.9244 4.2578 4.2578 4.7145 4.7145 4.7280 4.7280 4.7387 4.7387 4.9060 4.9060 4.9471 4.9471 5.1835 5.1835 5.1978 5.1978 5.3109 5.3109 5.4074 5.4074 5.4138 5.4138 6.0115 6.0115 6.1450 6.1450 6.5431 6.5431 6.6230 6.6230 6.6481 6.6481 7.2040 7.2040 7.4515 7.4515 7.9057 7.9057 7.9304 7.9304 7.9382 7.9382 8.2091 8.2091 8.3133 8.3133 8.3716 8.3716 8.3988 8.3988 8.4313 8.4313 8.5173 8.5173 8.5319 8.5319 8.5515 8.5515 8.5574 8.5574 9.4520 9.4520 10.0056 10.0056 10.0867 10.0867 10.0878 10.0878 10.1530 10.1530 10.3202 10.3202 10.6580 10.6580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.8486 0.8486 0.4322 0.4322 0.0653 0.0653 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.1021 ( 25296 PWs) bands (ev): -62.9775 -62.9775 -62.9774 -62.9774 -62.9774 -62.9774 -62.9774 -62.9774 -35.0471 -35.0471 -35.0470 -35.0470 -35.0466 -35.0466 -35.0433 -35.0433 -34.0820 -34.0820 -34.0814 -34.0814 -34.0788 -34.0788 -34.0783 -34.0783 -34.0631 -34.0631 -34.0596 -34.0596 -34.0550 -34.0550 -34.0537 -34.0537 -5.9157 -5.9157 -5.1443 -5.1443 -4.7495 -4.7495 -4.6567 -4.6567 -4.6525 -4.6525 -4.5770 -4.5770 -4.5721 -4.5721 -4.5710 -4.5710 0.1494 0.1494 0.1844 0.1844 0.2081 0.2081 0.2303 0.2303 1.4412 1.4412 1.6488 1.6488 1.8169 1.8169 1.8660 1.8660 1.8687 1.8687 1.9395 1.9395 1.9396 1.9396 2.2662 2.2662 3.0573 3.0573 3.1125 3.1125 3.4178 3.4178 4.1688 4.1688 4.1700 4.1700 4.8624 4.8624 4.8659 4.8659 4.8822 4.8822 5.3598 5.3598 5.4378 5.4378 5.4452 5.4452 5.4723 5.4723 5.4781 5.4781 5.5296 5.5296 6.0513 6.0513 6.1760 6.1760 6.2563 6.2563 6.4073 6.4073 6.4442 6.4442 6.5208 6.5208 7.4424 7.4424 7.5893 7.5893 7.6201 7.6201 7.8549 7.8549 7.9002 7.9002 8.2727 8.2727 8.2866 8.2866 8.3651 8.3651 8.3970 8.3970 8.4191 8.4191 8.4323 8.4323 8.4539 8.4539 8.5064 8.5064 8.5144 8.5144 9.3327 9.3327 10.2506 10.2506 10.3197 10.3197 10.3569 10.3569 10.4402 10.4402 10.5234 10.5234 10.7212 10.7212 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 0.9999 0.9999 0.9997 0.9997 0.9005 0.9005 0.4646 0.4646 0.1460 0.1460 0.0609 0.0609 0.0130 0.0130 0.0003 0.0003 0.0002 0.0002 0.0000 0.0000 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 0.2041 ( 25325 PWs) bands (ev): -62.9783 -62.9783 -62.9783 -62.9783 -62.9776 -62.9776 -62.9774 -62.9774 -35.0472 -35.0472 -35.0471 -35.0471 -35.0464 -35.0464 -35.0435 -35.0435 -34.0818 -34.0818 -34.0817 -34.0817 -34.0787 -34.0787 -34.0787 -34.0787 -34.0630 -34.0630 -34.0598 -34.0598 -34.0547 -34.0547 -34.0544 -34.0544 -5.8746 -5.8746 -5.1546 -5.1546 -4.7096 -4.7096 -4.7041 -4.7041 -4.7033 -4.7033 -4.6770 -4.6770 -4.5235 -4.5235 -4.5194 -4.5194 0.1555 0.1555 0.1581 0.1581 0.2078 0.2078 0.2172 0.2172 1.4841 1.4841 1.6175 1.6175 1.7927 1.7927 1.8104 1.8104 1.8924 1.8924 1.9410 1.9410 2.0884 2.0884 2.3440 2.3440 3.2261 3.2261 3.3214 3.3214 3.3227 3.3227 4.1750 4.1750 4.2765 4.2765 4.6980 4.6980 4.8508 4.8508 4.9031 4.9031 5.1787 5.1787 5.2355 5.2355 5.4360 5.4360 5.4446 5.4446 5.5926 5.5926 5.5954 5.5954 5.9865 5.9865 6.0832 6.0832 6.0833 6.0833 6.3087 6.3087 6.4333 6.4333 6.4667 6.4667 7.2214 7.2214 7.3150 7.3150 7.8132 7.8132 7.9706 7.9706 7.9751 7.9751 8.0471 8.0471 8.3697 8.3697 8.3752 8.3752 8.4062 8.4062 8.4306 8.4306 8.4416 8.4416 8.4503 8.4503 8.6818 8.6818 8.7621 8.7621 9.2049 9.2049 10.0399 10.0399 10.1010 10.1010 10.1276 10.1276 10.5099 10.5099 10.5434 10.5434 10.6745 10.6745 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8662 0.8662 0.8113 0.8113 0.3067 0.3067 0.0685 0.0685 0.0317 0.0317 0.0170 0.0170 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.7144 ( 25272 PWs) bands (ev): -62.9780 -62.9780 -62.9770 -62.9770 -62.9769 -62.9769 -62.9766 -62.9766 -35.0471 -35.0471 -35.0469 -35.0469 -35.0456 -35.0456 -35.0441 -35.0441 -34.0816 -34.0816 -34.0806 -34.0806 -34.0796 -34.0796 -34.0785 -34.0785 -34.0618 -34.0618 -34.0588 -34.0588 -34.0565 -34.0565 -34.0543 -34.0543 -5.6625 -5.6625 -5.3369 -5.3369 -4.8756 -4.8756 -4.7102 -4.7102 -4.7083 -4.7083 -4.5880 -4.5880 -4.5418 -4.5418 -4.5213 -4.5213 0.0817 0.0817 0.1607 0.1607 0.1995 0.1995 0.2182 0.2182 1.4829 1.4829 1.6620 1.6620 1.7834 1.7834 1.8281 1.8281 1.8975 1.8975 1.9207 1.9207 2.4566 2.4566 2.5749 2.5749 3.6103 3.6103 3.7276 3.7276 3.9378 3.9378 4.1192 4.1192 4.2044 4.2044 4.3873 4.3873 4.5998 4.5998 4.6489 4.6489 4.8364 4.8364 5.1508 5.1508 5.2149 5.2149 5.2448 5.2448 5.3612 5.3612 5.5017 5.5017 5.5600 5.5600 5.8846 5.8846 6.0002 6.0002 6.3008 6.3008 6.3769 6.3769 6.5890 6.5890 6.7499 6.7499 7.0751 7.0751 7.9210 7.9210 8.1060 8.1060 8.1515 8.1515 8.1810 8.1810 8.3705 8.3705 8.3849 8.3849 8.4492 8.4492 8.4902 8.4902 8.5217 8.5217 8.5918 8.5918 8.7584 8.7584 8.8108 8.8108 9.3551 9.3551 9.6849 9.6849 9.8448 9.8448 9.9735 9.9735 10.1177 10.1177 10.2777 10.2777 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8587 0.8587 0.6794 0.6794 0.0184 0.0184 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.4082 ( 25262 PWs) bands (ev): -62.9778 -62.9778 -62.9770 -62.9770 -62.9765 -62.9765 -62.9765 -62.9765 -35.0471 -35.0471 -35.0469 -35.0469 -35.0458 -35.0458 -35.0438 -35.0438 -34.0817 -34.0817 -34.0807 -34.0807 -34.0794 -34.0794 -34.0784 -34.0784 -34.0622 -34.0622 -34.0588 -34.0588 -34.0562 -34.0562 -34.0539 -34.0539 -5.7467 -5.7467 -5.2667 -5.2667 -4.8827 -4.8827 -4.6608 -4.6608 -4.6477 -4.6477 -4.6184 -4.6184 -4.5706 -4.5706 -4.5242 -4.5242 0.0901 0.0901 0.1714 0.1714 0.2082 0.2082 0.2171 0.2171 1.4691 1.4691 1.6985 1.6985 1.7416 1.7416 1.8613 1.8613 1.9001 1.9001 1.9151 1.9151 2.2604 2.2604 2.5129 2.5129 3.3593 3.3593 3.7200 3.7200 3.9672 3.9672 4.0183 4.0183 4.1369 4.1369 4.2085 4.2085 4.7379 4.7379 4.8184 4.8184 4.8819 4.8819 5.2947 5.2947 5.3297 5.3297 5.4007 5.4007 5.4179 5.4179 5.5587 5.5587 5.7514 5.7514 5.7752 5.7752 6.0834 6.0834 6.3462 6.3462 6.4240 6.4240 6.5823 6.5823 6.6915 6.6915 7.3718 7.3718 7.8849 7.8849 7.9723 7.9723 8.2194 8.2194 8.2381 8.2381 8.3080 8.3080 8.3572 8.3572 8.4146 8.4146 8.4204 8.4204 8.4477 8.4477 8.5729 8.5729 8.6146 8.6146 8.8070 8.8070 9.4578 9.4578 9.9607 9.9607 10.0403 10.0403 10.0967 10.0967 10.1178 10.1178 10.2360 10.2360 10.3169 10.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9420 0.9420 0.1919 0.1919 0.1343 0.1343 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 25342 PWs) bands (ev): -62.9782 -62.9782 -62.9782 -62.9782 -62.9782 -62.9782 -62.9780 -62.9780 -35.0472 -35.0472 -35.0471 -35.0471 -35.0461 -35.0461 -35.0440 -35.0440 -34.0821 -34.0821 -34.0803 -34.0803 -34.0802 -34.0802 -34.0785 -34.0785 -34.0625 -34.0625 -34.0581 -34.0581 -34.0576 -34.0576 -34.0539 -34.0539 -5.7182 -5.7182 -5.3511 -5.3511 -4.7791 -4.7791 -4.6634 -4.6634 -4.6591 -4.6591 -4.6067 -4.6067 -4.5718 -4.5718 -4.5679 -4.5679 0.0954 0.0954 0.1562 0.1562 0.2069 0.2069 0.2287 0.2287 1.5123 1.5123 1.5982 1.5982 1.8000 1.8000 1.8797 1.8797 1.8860 1.8860 1.9275 1.9275 2.2595 2.2595 2.4598 2.4598 3.5214 3.5214 3.6238 3.6238 3.8983 3.8983 3.9244 3.9244 4.2578 4.2578 4.7145 4.7145 4.7280 4.7280 4.7387 4.7387 4.9060 4.9060 4.9471 4.9471 5.1835 5.1835 5.1978 5.1978 5.3109 5.3109 5.4074 5.4074 5.4138 5.4138 6.0115 6.0115 6.1450 6.1450 6.5431 6.5431 6.6230 6.6230 6.6481 6.6481 7.2040 7.2040 7.4515 7.4515 7.9057 7.9057 7.9304 7.9304 7.9382 7.9382 8.2091 8.2091 8.3133 8.3133 8.3716 8.3716 8.3988 8.3988 8.4313 8.4313 8.5173 8.5173 8.5319 8.5319 8.5515 8.5515 8.5575 8.5575 9.4520 9.4520 10.0056 10.0056 10.0868 10.0868 10.0878 10.0878 10.1530 10.1530 10.3202 10.3202 10.6580 10.6580 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9976 0.9976 0.8486 0.8486 0.4321 0.4321 0.0654 0.0654 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5103 ( 25272 PWs) bands (ev): -62.9780 -62.9780 -62.9770 -62.9770 -62.9769 -62.9769 -62.9766 -62.9766 -35.0471 -35.0471 -35.0469 -35.0469 -35.0456 -35.0456 -35.0441 -35.0441 -34.0816 -34.0816 -34.0806 -34.0806 -34.0796 -34.0796 -34.0785 -34.0785 -34.0618 -34.0618 -34.0588 -34.0588 -34.0565 -34.0565 -34.0543 -34.0543 -5.6625 -5.6625 -5.3369 -5.3369 -4.8756 -4.8756 -4.7102 -4.7102 -4.7083 -4.7083 -4.5880 -4.5880 -4.5418 -4.5418 -4.5213 -4.5213 0.0817 0.0817 0.1607 0.1607 0.1995 0.1995 0.2182 0.2182 1.4829 1.4829 1.6620 1.6620 1.7834 1.7834 1.8281 1.8281 1.8975 1.8975 1.9207 1.9207 2.4566 2.4566 2.5749 2.5749 3.6103 3.6103 3.7276 3.7276 3.9378 3.9378 4.1192 4.1192 4.2044 4.2044 4.3873 4.3873 4.5998 4.5998 4.6489 4.6489 4.8364 4.8364 5.1508 5.1508 5.2149 5.2149 5.2448 5.2448 5.3612 5.3612 5.5017 5.5017 5.5600 5.5600 5.8846 5.8846 6.0002 6.0002 6.3008 6.3008 6.3769 6.3769 6.5890 6.5890 6.7499 6.7499 7.0751 7.0751 7.9210 7.9210 8.1060 8.1060 8.1515 8.1515 8.1810 8.1810 8.3705 8.3705 8.3849 8.3849 8.4492 8.4492 8.4902 8.4902 8.5217 8.5217 8.5918 8.5918 8.7584 8.7584 8.8107 8.8107 9.3551 9.3551 9.6849 9.6849 9.8448 9.8448 9.9735 9.9735 10.1177 10.1177 10.2777 10.2777 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8587 0.8587 0.6794 0.6794 0.0184 0.0184 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.4082 ( 25268 PWs) bands (ev): -62.9778 -62.9778 -62.9778 -62.9778 -62.9765 -62.9765 -62.9765 -62.9765 -35.0469 -35.0469 -35.0469 -35.0469 -35.0450 -35.0450 -35.0450 -35.0450 -34.0811 -34.0811 -34.0811 -34.0811 -34.0790 -34.0790 -34.0790 -34.0790 -34.0603 -34.0603 -34.0602 -34.0602 -34.0555 -34.0555 -34.0554 -34.0554 -5.4909 -5.4909 -5.4909 -5.4909 -4.7640 -4.7640 -4.7640 -4.7640 -4.7406 -4.7406 -4.7406 -4.7406 -4.4906 -4.4906 -4.4906 -4.4906 0.1086 0.1086 0.1086 0.1086 0.2069 0.2069 0.2069 0.2069 1.5621 1.5621 1.5621 1.5621 1.8237 1.8237 1.8237 1.8237 1.8961 1.8961 1.8961 1.8961 2.6637 2.6637 2.6637 2.6637 3.8555 3.8555 3.8555 3.8555 3.9493 3.9493 3.9493 3.9493 4.5129 4.5129 4.5129 4.5129 4.7664 4.7664 4.7664 4.7664 4.8934 4.8934 4.8934 4.8934 4.9862 4.9862 4.9862 4.9862 5.0206 5.0206 5.0206 5.0206 5.7085 5.7085 5.7085 5.7085 6.1008 6.1008 6.1008 6.1008 6.5915 6.5915 6.5915 6.5915 6.7897 6.7897 6.7898 6.7898 7.8696 7.8696 7.8696 7.8696 8.3353 8.3353 8.3353 8.3353 8.3751 8.3751 8.3751 8.3751 8.5509 8.5509 8.5509 8.5509 8.6241 8.6241 8.6241 8.6241 8.8818 8.8818 8.8819 8.8819 9.2212 9.2212 9.2212 9.2212 9.5992 9.5992 9.5992 9.5992 10.4432 10.4432 10.4432 10.4432 10.6306 10.6306 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 0.9878 0.9878 0.9878 0.9878 0.8132 0.8132 0.8132 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.1021 ( 25272 PWs) bands (ev): -62.9780 -62.9780 -62.9770 -62.9770 -62.9769 -62.9769 -62.9766 -62.9766 -35.0471 -35.0471 -35.0469 -35.0469 -35.0456 -35.0456 -35.0441 -35.0441 -34.0816 -34.0816 -34.0806 -34.0806 -34.0796 -34.0796 -34.0785 -34.0785 -34.0618 -34.0618 -34.0588 -34.0588 -34.0565 -34.0565 -34.0543 -34.0543 -5.6625 -5.6625 -5.3369 -5.3369 -4.8756 -4.8756 -4.7102 -4.7102 -4.7083 -4.7083 -4.5880 -4.5880 -4.5418 -4.5418 -4.5213 -4.5213 0.0817 0.0817 0.1607 0.1607 0.1995 0.1995 0.2182 0.2182 1.4829 1.4829 1.6620 1.6620 1.7834 1.7834 1.8281 1.8281 1.8975 1.8975 1.9207 1.9207 2.4566 2.4566 2.5749 2.5749 3.6103 3.6103 3.7276 3.7276 3.9378 3.9378 4.1192 4.1192 4.2044 4.2044 4.3873 4.3873 4.5998 4.5998 4.6489 4.6489 4.8364 4.8364 5.1508 5.1508 5.2149 5.2149 5.2448 5.2448 5.3612 5.3612 5.5017 5.5017 5.5600 5.5600 5.8846 5.8846 6.0002 6.0002 6.3008 6.3008 6.3769 6.3769 6.5890 6.5890 6.7499 6.7499 7.0751 7.0751 7.9210 7.9210 8.1060 8.1060 8.1515 8.1515 8.1810 8.1810 8.3705 8.3705 8.3849 8.3849 8.4492 8.4492 8.4902 8.4902 8.5217 8.5217 8.5918 8.5918 8.7584 8.7584 8.8107 8.8107 9.3551 9.3551 9.6849 9.6849 9.8448 9.8448 9.9735 9.9735 10.1177 10.1177 10.2777 10.2777 10.3824 10.3824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8587 0.8587 0.6794 0.6794 0.0184 0.0184 0.0009 0.0009 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217 0.4082 ( 25262 PWs) bands (ev): -62.9778 -62.9778 -62.9770 -62.9770 -62.9765 -62.9765 -62.9765 -62.9765 -35.0471 -35.0471 -35.0469 -35.0469 -35.0458 -35.0458 -35.0438 -35.0438 -34.0817 -34.0817 -34.0807 -34.0807 -34.0794 -34.0794 -34.0784 -34.0784 -34.0622 -34.0622 -34.0588 -34.0588 -34.0562 -34.0562 -34.0539 -34.0539 -5.7467 -5.7467 -5.2667 -5.2667 -4.8827 -4.8827 -4.6608 -4.6608 -4.6477 -4.6477 -4.6184 -4.6184 -4.5706 -4.5706 -4.5242 -4.5242 0.0901 0.0901 0.1714 0.1714 0.2082 0.2082 0.2171 0.2171 1.4691 1.4691 1.6985 1.6985 1.7416 1.7416 1.8613 1.8613 1.9001 1.9001 1.9151 1.9151 2.2604 2.2604 2.5129 2.5129 3.3593 3.3593 3.7200 3.7200 3.9672 3.9672 4.0183 4.0183 4.1369 4.1369 4.2085 4.2085 4.7379 4.7379 4.8184 4.8184 4.8819 4.8819 5.2947 5.2947 5.3297 5.3297 5.4007 5.4007 5.4179 5.4179 5.5587 5.5587 5.7515 5.7515 5.7752 5.7752 6.0834 6.0834 6.3462 6.3462 6.4240 6.4240 6.5823 6.5823 6.6915 6.6915 7.3718 7.3718 7.8849 7.8849 7.9723 7.9723 8.2194 8.2194 8.2381 8.2381 8.3080 8.3080 8.3572 8.3572 8.4146 8.4146 8.4204 8.4204 8.4477 8.4477 8.5729 8.5729 8.6146 8.6146 8.8070 8.8070 9.4578 9.4578 9.9607 9.9607 10.0403 10.0403 10.0967 10.0967 10.1178 10.1178 10.2360 10.2360 10.3169 10.3169 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9983 0.9983 0.9420 0.9420 0.1919 0.1919 0.1344 0.1344 0.0205 0.0205 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.7217-0.2041 ( 25180 PWs) bands (ev): -62.9760 -62.9760 -62.9760 -62.9760 -62.9755 -62.9755 -62.9755 -62.9755 -35.0467 -35.0467 -35.0467 -35.0467 -35.0447 -35.0447 -35.0447 -35.0447 -34.0812 -34.0812 -34.0799 -34.0799 -34.0798 -34.0798 -34.0783 -34.0783 -34.0609 -34.0609 -34.0585 -34.0585 -34.0566 -34.0566 -34.0544 -34.0544 -5.4830 -5.4830 -5.4790 -5.4790 -4.8789 -4.8789 -4.8785 -4.8785 -4.5707 -4.5707 -4.5707 -4.5707 -4.5566 -4.5566 -4.5533 -4.5533 0.0631 0.0631 0.1654 0.1654 0.2044 0.2044 0.2046 0.2046 1.4687 1.4687 1.7022 1.7022 1.7659 1.7659 1.8348 1.8348 1.8765 1.8765 1.9312 1.9312 2.6489 2.6489 2.6910 2.6910 3.7485 3.7485 3.7700 3.7700 4.0516 4.0516 4.0972 4.0972 4.4282 4.4282 4.4393 4.4393 4.4722 4.4722 4.4916 4.4916 4.6807 4.6807 4.7718 4.7718 5.2783 5.2783 5.3122 5.3122 5.4561 5.4561 5.4641 5.4641 5.5642 5.5642 5.6586 5.6586 6.1200 6.1200 6.1645 6.1645 6.4402 6.4402 6.4610 6.4610 6.5943 6.5943 6.6670 6.6670 8.0946 8.0946 8.1343 8.1343 8.2233 8.2233 8.2421 8.2421 8.2767 8.2767 8.3065 8.3065 8.4958 8.4958 8.5172 8.5172 8.6830 8.6830 8.6897 8.6897 8.8499 8.8499 8.8622 8.8622 9.5841 9.5841 9.5978 9.5978 9.6375 9.6375 9.6679 9.6679 10.0302 10.0302 10.0992 10.0992 10.4422 10.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9985 0.9985 0.0006 0.0006 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 8.3951 ev ! total energy = -1051.12268151 Ry Harris-Foulkes estimate = -1051.12268152 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -544.17846061 Ry hartree contribution = 326.65001647 Ry xc contribution = -194.44416281 Ry ewald contribution = -639.14759729 Ry smearing contrib. (-TS) = -0.00247727 Ry convergence has been achieved in 18 iterations Writing output data file Cr2HgSe4.save init_run : 6.35s CPU 6.52s WALL ( 1 calls) electrons : 303.31s CPU 310.21s WALL ( 1 calls) Called by init_run: wfcinit : 5.91s CPU 5.98s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 259.20s CPU 264.45s WALL ( 18 calls) sum_band : 41.44s CPU 42.28s WALL ( 18 calls) v_of_rho : 0.32s CPU 0.32s WALL ( 19 calls) v_h : 0.03s CPU 0.03s WALL ( 19 calls) v_xc : 0.29s CPU 0.29s WALL ( 19 calls) newd : 1.92s CPU 2.73s WALL ( 19 calls) mix_rho : 0.27s CPU 0.27s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.57s WALL ( 481 calls) cegterg : 251.88s CPU 256.80s WALL ( 234 calls) Called by sum_band: sum_band:bec : 0.92s CPU 0.92s WALL ( 234 calls) addusdens : 0.83s CPU 1.46s WALL ( 18 calls) Called by *egterg: h_psi : 189.98s CPU 191.49s WALL ( 932 calls) s_psi : 7.96s CPU 7.86s WALL ( 932 calls) g_psi : 0.22s CPU 0.24s WALL ( 685 calls) cdiaghg : 32.40s CPU 32.47s WALL ( 919 calls) cegterg:over : 10.05s CPU 10.08s WALL ( 685 calls) cegterg:upda : 8.14s CPU 8.13s WALL ( 685 calls) cegterg:last : 3.30s CPU 3.29s WALL ( 234 calls) cdiaghg:chol : 1.57s CPU 1.59s WALL ( 919 calls) cdiaghg:inve : 1.14s CPU 1.22s WALL ( 919 calls) cdiaghg:para : 2.44s CPU 2.45s WALL ( 1838 calls) Called by h_psi: h_psi:vloc : 170.45s CPU 171.98s WALL ( 932 calls) h_psi:vnl : 19.05s CPU 19.02s WALL ( 932 calls) add_vuspsi : 9.32s CPU 9.28s WALL ( 932 calls) General routines calbec : 13.53s CPU 13.54s WALL ( 1166 calls) fft : 0.80s CPU 0.80s WALL ( 573 calls) ffts : 0.15s CPU 0.15s WALL ( 148 calls) fftw : 194.96s CPU 196.57s WALL ( 433676 calls) interpolate : 0.38s CPU 0.36s WALL ( 148 calls) Parallel routines fft_scatter : 82.85s CPU 84.30s WALL ( 434397 calls) PWSCF : 5m19.11s CPU 5m28.19s WALL This run was terminated on: 12:13:47 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=