Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:15 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 74 57 15 3588 2415 344 Max 75 58 16 3593 2434 348 Sum 5353 4105 1135 258451 174519 24933 bravais-lattice index = 14 lattice parameter (alat) = 13.6697 a.u. unit-cell volume = 1806.1899 (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)= 13.669715 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 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. # 3 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 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 =( 0.7500000 ) ( 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 =( 1.0000000 ) ( 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: 258451 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 174519 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.46 Mb ( 622, 154) NL pseudopotentials 2.26 Mb ( 311, 476) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3593) G-vector shells 0.01 Mb ( 1071) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.85 Mb ( 622, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.24 Mb ( 476, 2, 154) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 127.99392, renormalised to 128.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 8.6 secs per-process dynamical memory: 74.8 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 = -1045.12748695 Ry Harris-Foulkes estimate = -1053.89721246 Ry estimated scf accuracy < 10.39957546 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-03, avg # of iterations = 4.4 total cpu time spent up to now is 52.1 secs total energy = -1040.08377447 Ry Harris-Foulkes estimate = -1078.55175689 Ry estimated scf accuracy < 156.06962984 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.12E-03, avg # of iterations = 3.9 total cpu time spent up to now is 72.1 secs total energy = -1051.93933449 Ry Harris-Foulkes estimate = -1052.47258687 Ry estimated scf accuracy < 1.35372324 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 3.0 total cpu time spent up to now is 88.6 secs total energy = -1052.16807426 Ry Harris-Foulkes estimate = -1052.18416407 Ry estimated scf accuracy < 0.06146201 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 6.1 total cpu time spent up to now is 108.8 secs total energy = -1052.14160571 Ry Harris-Foulkes estimate = -1052.19936698 Ry estimated scf accuracy < 1.44288163 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 4.9 total cpu time spent up to now is 124.7 secs total energy = -1052.16294569 Ry Harris-Foulkes estimate = -1052.19048877 Ry estimated scf accuracy < 0.97394017 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-05, avg # of iterations = 1.2 total cpu time spent up to now is 138.2 secs total energy = -1052.17604505 Ry Harris-Foulkes estimate = -1052.17938485 Ry estimated scf accuracy < 0.02734957 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-05, avg # of iterations = 1.0 total cpu time spent up to now is 151.6 secs total energy = -1052.17734420 Ry Harris-Foulkes estimate = -1052.17759899 Ry estimated scf accuracy < 0.00717754 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-06, avg # of iterations = 3.4 total cpu time spent up to now is 166.5 secs total energy = -1052.17752627 Ry Harris-Foulkes estimate = -1052.17760557 Ry estimated scf accuracy < 0.00080436 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 7.8 total cpu time spent up to now is 189.3 secs total energy = -1052.17771569 Ry Harris-Foulkes estimate = -1052.17777181 Ry estimated scf accuracy < 0.00028297 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-07, avg # of iterations = 1.1 total cpu time spent up to now is 202.9 secs total energy = -1052.17769396 Ry Harris-Foulkes estimate = -1052.17772367 Ry estimated scf accuracy < 0.00009104 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.11E-08, avg # of iterations = 4.0 total cpu time spent up to now is 220.0 secs total energy = -1052.17770976 Ry Harris-Foulkes estimate = -1052.17771640 Ry estimated scf accuracy < 0.00002592 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-08, avg # of iterations = 2.1 total cpu time spent up to now is 234.1 secs total energy = -1052.17771207 Ry Harris-Foulkes estimate = -1052.17771291 Ry estimated scf accuracy < 0.00000568 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-09, avg # of iterations = 3.5 total cpu time spent up to now is 249.5 secs total energy = -1052.17771261 Ry Harris-Foulkes estimate = -1052.17771265 Ry estimated scf accuracy < 0.00000030 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 4.7 total cpu time spent up to now is 271.2 secs total energy = -1052.17771274 Ry Harris-Foulkes estimate = -1052.17771277 Ry estimated scf accuracy < 0.00000050 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.33E-10, avg # of iterations = 1.5 total cpu time spent up to now is 284.7 secs total energy = -1052.17771276 Ry Harris-Foulkes estimate = -1052.17771276 Ry estimated scf accuracy < 0.00000005 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.88E-11, avg # of iterations = 2.2 total cpu time spent up to now is 298.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22075 PWs) bands (ev): -62.4493 -62.4493 -62.4487 -62.4487 -62.4487 -62.4487 -62.4487 -62.4487 -34.5089 -34.5089 -34.5087 -34.5087 -34.5087 -34.5087 -34.5011 -34.5011 -33.5440 -33.5440 -33.5440 -33.5440 -33.5376 -33.5376 -33.5376 -33.5376 -33.5276 -33.5276 -33.5209 -33.5209 -33.5096 -33.5096 -33.5096 -33.5096 -5.5026 -5.5026 -4.3394 -4.3394 -3.8737 -3.8737 -3.8678 -3.8678 -3.8678 -3.8678 -3.8453 -3.8453 -3.8392 -3.8392 -3.8392 -3.8392 0.8768 0.8768 0.8768 0.8768 0.9067 0.9067 0.9067 0.9067 1.5674 1.5674 2.3227 2.3227 2.3508 2.3508 2.4531 2.4531 2.4531 2.4531 2.5352 2.5352 2.5978 2.5978 2.5978 2.5978 3.0967 3.0967 3.1669 3.1669 3.1669 3.1669 4.6880 4.6880 4.6880 4.6880 5.1119 5.1119 5.1119 5.1119 5.7064 5.7064 5.7286 5.7286 5.7286 5.7286 5.9727 5.9727 6.0644 6.0644 6.0644 6.0644 6.5218 6.5218 6.5472 6.5472 6.5472 6.5472 6.6667 6.6667 6.7194 6.7194 6.7195 6.7195 7.5313 7.5313 8.0751 8.0751 8.0751 8.0751 8.2736 8.2736 8.3699 8.3699 8.3699 8.3699 8.6545 8.6545 8.7082 8.7082 8.7082 8.7082 9.0723 9.0723 9.0723 9.0723 9.0862 9.0862 9.1027 9.1027 9.1292 9.1292 9.1292 9.1292 10.1078 10.1078 11.2425 11.2425 11.3651 11.3651 11.4237 11.4237 11.4318 11.4318 11.4318 11.4318 11.4863 11.4863 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 0.5074 0.5074 0.5074 0.5074 0.2703 0.2703 0.0996 0.0996 0.0155 0.0155 0.0155 0.0155 0.0000 0.0000 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 ( 21842 PWs) bands (ev): -62.4462 -62.4462 -62.4447 -62.4447 -62.4441 -62.4441 -62.4441 -62.4441 -34.5081 -34.5081 -34.5080 -34.5080 -34.5073 -34.5073 -34.5014 -34.5014 -33.5432 -33.5432 -33.5422 -33.5422 -33.5377 -33.5377 -33.5368 -33.5368 -33.5255 -33.5255 -33.5194 -33.5194 -33.5111 -33.5111 -33.5091 -33.5091 -5.3672 -5.3672 -4.4582 -4.4582 -3.9971 -3.9971 -3.9050 -3.9050 -3.9012 -3.9012 -3.8250 -3.8250 -3.8129 -3.8129 -3.8093 -3.8093 0.7794 0.7794 0.8345 0.8345 0.8742 0.8742 0.9055 0.9055 1.8434 1.8434 2.1807 2.1807 2.4008 2.4008 2.4222 2.4222 2.4855 2.4855 2.5168 2.5168 2.5853 2.5853 2.8108 2.8108 3.4081 3.4081 3.4890 3.4890 3.8482 3.8482 4.5892 4.5892 4.6144 4.6144 5.0346 5.0346 5.0537 5.0537 5.2991 5.2991 5.6367 5.6367 5.6554 5.6554 5.6592 5.6592 5.8025 5.8025 5.8342 5.8342 6.0047 6.0047 6.5107 6.5107 6.5477 6.5477 6.7232 6.7232 6.7641 6.7641 6.8432 6.8432 6.9508 6.9508 7.9264 7.9264 7.9864 7.9864 8.1861 8.1861 8.3892 8.3892 8.4008 8.4008 8.8999 8.8999 8.9550 8.9550 8.9793 8.9793 9.0845 9.0845 9.1139 9.1139 9.1146 9.1146 9.1504 9.1504 9.1521 9.1521 9.1555 9.1555 10.3568 10.3568 11.1136 11.1136 11.1301 11.1301 11.2092 11.2092 11.2362 11.2362 11.2721 11.2721 11.4956 11.4961 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 0.9990 0.9990 0.2971 0.2971 0.0463 0.0463 0.0439 0.0439 0.0033 0.0033 0.0029 0.0029 0.0023 0.0023 0.0000 0.0000 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 ( 21782 PWs) bands (ev): -62.4455 -62.4455 -62.4438 -62.4438 -62.4429 -62.4429 -62.4429 -62.4429 -34.5079 -34.5079 -34.5078 -34.5078 -34.5060 -34.5060 -34.5025 -34.5025 -33.5429 -33.5429 -33.5397 -33.5397 -33.5396 -33.5396 -33.5366 -33.5366 -33.5239 -33.5239 -33.5163 -33.5163 -33.5154 -33.5154 -33.5092 -33.5092 -5.1405 -5.1405 -4.7064 -4.7064 -4.0278 -4.0278 -3.9243 -3.9243 -3.9203 -3.9203 -3.8636 -3.8636 -3.7980 -3.7980 -3.7936 -3.7936 0.7062 0.7062 0.7923 0.7923 0.8751 0.8751 0.9002 0.9002 2.0133 2.0133 2.1333 2.1333 2.3752 2.3752 2.5003 2.5003 2.5105 2.5105 2.5679 2.5679 2.6742 2.6742 3.0128 3.0128 3.9589 3.9589 4.0952 4.0952 4.2104 4.2104 4.2451 4.2451 4.7216 4.7216 4.9400 4.9400 4.9948 4.9948 5.1955 5.1955 5.3554 5.3554 5.4165 5.4165 5.4857 5.4857 5.5468 5.5468 5.5824 5.5824 5.6303 5.6303 5.6482 5.6482 6.4783 6.4783 6.5268 6.5268 6.9741 6.9741 7.0074 7.0074 7.0374 7.0374 7.6796 7.6796 7.7616 7.7616 8.5025 8.5025 8.5100 8.5100 8.5421 8.5421 8.9228 8.9228 8.9766 8.9766 9.0366 9.0366 9.0823 9.0823 9.1644 9.1644 9.1851 9.1851 9.2015 9.2015 9.2042 9.2042 9.2050 9.2050 10.4650 10.4650 10.8901 10.8901 10.9141 10.9141 10.9285 10.9285 10.9750 10.9750 11.0470 11.0470 11.4219 11.4219 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 0.9991 0.9991 0.9344 0.9344 0.3318 0.3318 0.0012 0.0012 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 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 k = 0.0000 0.2887-0.1021 ( 21842 PWs) bands (ev): -62.4462 -62.4462 -62.4447 -62.4447 -62.4441 -62.4441 -62.4441 -62.4441 -34.5081 -34.5081 -34.5080 -34.5080 -34.5073 -34.5073 -34.5014 -34.5014 -33.5432 -33.5432 -33.5422 -33.5422 -33.5377 -33.5377 -33.5368 -33.5368 -33.5255 -33.5255 -33.5194 -33.5194 -33.5111 -33.5111 -33.5091 -33.5091 -5.3672 -5.3672 -4.4582 -4.4582 -3.9971 -3.9971 -3.9050 -3.9050 -3.9012 -3.9012 -3.8250 -3.8250 -3.8129 -3.8129 -3.8093 -3.8093 0.7794 0.7794 0.8345 0.8345 0.8742 0.8742 0.9055 0.9055 1.8434 1.8434 2.1807 2.1807 2.4008 2.4008 2.4222 2.4222 2.4855 2.4855 2.5168 2.5168 2.5853 2.5853 2.8108 2.8108 3.4081 3.4081 3.4890 3.4890 3.8482 3.8482 4.5892 4.5892 4.6144 4.6144 5.0346 5.0346 5.0537 5.0537 5.2991 5.2991 5.6367 5.6367 5.6554 5.6554 5.6592 5.6592 5.8025 5.8025 5.8343 5.8343 6.0047 6.0047 6.5106 6.5106 6.5477 6.5477 6.7232 6.7232 6.7641 6.7641 6.8432 6.8432 6.9508 6.9508 7.9264 7.9264 7.9864 7.9864 8.1861 8.1861 8.3892 8.3892 8.4008 8.4008 8.8999 8.8999 8.9550 8.9550 8.9793 8.9793 9.0845 9.0845 9.1139 9.1139 9.1146 9.1146 9.1504 9.1504 9.1521 9.1521 9.1555 9.1555 10.3568 10.3568 11.1136 11.1136 11.1301 11.1301 11.2092 11.2092 11.2363 11.2363 11.2721 11.2721 11.4961 11.4961 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 0.9990 0.9990 0.2971 0.2971 0.0463 0.0463 0.0439 0.0439 0.0033 0.0033 0.0029 0.0029 0.0023 0.0023 0.0000 0.0000 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 ( 21820 PWs) bands (ev): -62.4456 -62.4456 -62.4445 -62.4445 -62.4437 -62.4437 -62.4437 -62.4437 -34.5080 -34.5080 -34.5079 -34.5079 -34.5070 -34.5070 -34.5017 -34.5017 -33.5425 -33.5425 -33.5425 -33.5425 -33.5373 -33.5373 -33.5373 -33.5373 -33.5247 -33.5247 -33.5195 -33.5195 -33.5107 -33.5107 -33.5101 -33.5101 -5.3200 -5.3200 -4.4739 -4.4739 -3.9588 -3.9588 -3.9534 -3.9534 -3.9449 -3.9449 -3.9405 -3.9405 -3.7618 -3.7618 -3.7571 -3.7571 0.7934 0.7934 0.7945 0.7945 0.8690 0.8690 0.8855 0.8855 1.9146 1.9146 2.1576 2.1576 2.3750 2.3750 2.3791 2.3791 2.5180 2.5180 2.5804 2.5804 2.6472 2.6472 2.8465 2.8465 3.6091 3.6091 3.7235 3.7235 3.7317 3.7317 4.6007 4.6007 4.6962 4.6962 5.0214 5.0214 5.0317 5.0317 5.2034 5.2034 5.4607 5.4607 5.4954 5.4954 5.7837 5.7837 5.8025 5.8025 5.8165 5.8165 6.0901 6.0901 6.3623 6.3623 6.4891 6.4891 6.5192 6.5192 6.7380 6.7380 6.7673 6.7673 6.9629 6.9629 7.6395 7.6395 7.6751 7.6751 8.4028 8.4028 8.5155 8.5155 8.5496 8.5496 8.6761 8.6761 9.0409 9.0409 9.0498 9.0498 9.0902 9.0902 9.1081 9.1081 9.1202 9.1202 9.1326 9.1326 9.3591 9.3591 9.3685 9.3685 10.1995 10.1995 10.8829 10.8829 10.9144 10.9144 10.9359 10.9359 11.3732 11.3732 11.3771 11.3771 11.3827 11.3827 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 0.9124 0.9124 0.8432 0.8432 0.2173 0.2173 0.0692 0.0692 0.0297 0.0297 0.0122 0.0122 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21825 PWs) bands (ev): -62.4456 -62.4456 -62.4451 -62.4451 -62.4437 -62.4437 -62.4435 -62.4435 -34.5080 -34.5080 -34.5079 -34.5079 -34.5057 -34.5057 -34.5030 -34.5030 -33.5426 -33.5426 -33.5407 -33.5407 -33.5390 -33.5390 -33.5371 -33.5371 -33.5231 -33.5231 -33.5181 -33.5181 -33.5140 -33.5140 -33.5102 -33.5102 -5.0761 -5.0761 -4.6945 -4.6945 -4.1517 -4.1517 -3.9660 -3.9660 -3.9638 -3.9638 -3.8222 -3.8222 -3.7817 -3.7817 -3.7535 -3.7535 0.6895 0.6895 0.8006 0.8006 0.8588 0.8588 0.8862 0.8862 1.9921 1.9921 2.2222 2.2222 2.3683 2.3683 2.4190 2.4190 2.5211 2.5211 2.5517 2.5517 2.9279 2.9279 3.0552 3.0552 3.9866 3.9866 4.1691 4.1691 4.3718 4.3718 4.4428 4.4428 4.6064 4.6064 4.8317 4.8317 4.8949 4.8949 4.9859 4.9859 5.1805 5.1805 5.4359 5.4359 5.4832 5.4832 5.6910 5.6910 5.7584 5.7584 5.7768 5.7768 5.9084 5.9084 6.2838 6.2838 6.3960 6.3960 6.6991 6.6991 6.7849 6.7849 6.9784 6.9784 7.1883 7.1883 7.4489 7.4489 8.5183 8.5183 8.7384 8.7384 8.7475 8.7475 8.8179 8.8179 9.0365 9.0365 9.0579 9.0579 9.1243 9.1243 9.1675 9.1675 9.1982 9.1982 9.2826 9.2826 9.4294 9.4294 9.4671 9.4671 10.2785 10.2785 10.5287 10.5287 10.6779 10.6779 10.7804 10.7804 10.9851 10.9851 11.0861 11.0861 11.1298 11.1298 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 0.9348 0.9348 0.7484 0.7484 0.0220 0.0220 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 ( 21793 PWs) bands (ev): -62.4462 -62.4462 -62.4433 -62.4433 -62.4431 -62.4431 -62.4431 -62.4431 -34.5080 -34.5080 -34.5078 -34.5078 -34.5059 -34.5059 -34.5025 -34.5025 -33.5427 -33.5427 -33.5410 -33.5410 -33.5385 -33.5385 -33.5368 -33.5368 -33.5237 -33.5237 -33.5181 -33.5181 -33.5135 -33.5135 -33.5096 -33.5096 -5.1729 -5.1729 -4.6099 -4.6099 -4.1591 -4.1591 -3.9202 -3.9202 -3.8871 -3.8871 -3.8676 -3.8676 -3.7983 -3.7983 -3.7605 -3.7605 0.6993 0.6993 0.8164 0.8164 0.8720 0.8720 0.8846 0.8846 1.9601 1.9601 2.2573 2.2573 2.3137 2.3137 2.4642 2.4642 2.5170 2.5170 2.5394 2.5394 2.7527 2.7527 3.0161 3.0161 3.7323 3.7323 4.1615 4.1615 4.3576 4.3576 4.4222 4.4222 4.5357 4.5357 4.6162 4.6162 4.9612 4.9612 5.1126 5.1126 5.2249 5.2249 5.5448 5.5448 5.5789 5.5789 5.7081 5.7081 5.9046 5.9046 5.9454 5.9454 6.1002 6.1002 6.1893 6.1893 6.4838 6.4838 6.7756 6.7756 6.8175 6.8175 6.9668 6.9668 7.1190 7.1190 7.7831 7.7831 8.4771 8.4771 8.5779 8.5779 8.7890 8.7890 8.8508 8.8508 8.9863 8.9863 9.0360 9.0360 9.0932 9.0932 9.1123 9.1123 9.1304 9.1304 9.2516 9.2516 9.3179 9.3179 9.4237 9.4237 10.4358 10.4358 10.8218 10.8218 10.9063 10.9063 10.9149 10.9149 10.9417 10.9417 11.0326 11.0326 11.0579 11.0579 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 0.9370 0.9370 0.1813 0.1813 0.0518 0.0518 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21782 PWs) bands (ev): -62.4455 -62.4455 -62.4438 -62.4438 -62.4429 -62.4429 -62.4429 -62.4429 -34.5079 -34.5079 -34.5078 -34.5078 -34.5060 -34.5060 -34.5025 -34.5025 -33.5429 -33.5429 -33.5397 -33.5397 -33.5396 -33.5396 -33.5366 -33.5366 -33.5239 -33.5239 -33.5163 -33.5163 -33.5154 -33.5154 -33.5092 -33.5092 -5.1405 -5.1405 -4.7064 -4.7064 -4.0279 -4.0279 -3.9243 -3.9243 -3.9203 -3.9203 -3.8636 -3.8636 -3.7980 -3.7980 -3.7936 -3.7936 0.7062 0.7062 0.7923 0.7923 0.8751 0.8751 0.9002 0.9002 2.0133 2.0133 2.1333 2.1333 2.3752 2.3752 2.5003 2.5003 2.5105 2.5105 2.5679 2.5679 2.6742 2.6742 3.0128 3.0128 3.9589 3.9589 4.0952 4.0952 4.2104 4.2104 4.2451 4.2451 4.7215 4.7215 4.9400 4.9400 4.9948 4.9948 5.1955 5.1955 5.3554 5.3554 5.4165 5.4165 5.4857 5.4857 5.5467 5.5467 5.5824 5.5824 5.6303 5.6303 5.6482 5.6482 6.4783 6.4783 6.5267 6.5267 6.9741 6.9741 7.0074 7.0074 7.0374 7.0374 7.6796 7.6796 7.7616 7.7616 8.5025 8.5025 8.5100 8.5100 8.5421 8.5421 8.9228 8.9228 8.9766 8.9766 9.0366 9.0366 9.0823 9.0823 9.1644 9.1644 9.1851 9.1851 9.2015 9.2015 9.2042 9.2042 9.2050 9.2050 10.4651 10.4651 10.8901 10.8901 10.9141 10.9141 10.9285 10.9285 10.9750 10.9750 11.0470 11.0470 11.4219 11.4219 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 0.9991 0.9991 0.9344 0.9344 0.3317 0.3317 0.0012 0.0012 0.0003 0.0003 0.0001 0.0001 0.0001 0.0001 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 k = 0.0000-0.5774 0.5103 ( 21825 PWs) bands (ev): -62.4456 -62.4456 -62.4451 -62.4451 -62.4437 -62.4437 -62.4435 -62.4435 -34.5080 -34.5080 -34.5079 -34.5079 -34.5057 -34.5057 -34.5030 -34.5030 -33.5426 -33.5426 -33.5407 -33.5407 -33.5390 -33.5390 -33.5371 -33.5371 -33.5231 -33.5231 -33.5181 -33.5181 -33.5140 -33.5140 -33.5102 -33.5102 -5.0761 -5.0761 -4.6945 -4.6945 -4.1517 -4.1517 -3.9660 -3.9660 -3.9638 -3.9638 -3.8222 -3.8222 -3.7817 -3.7817 -3.7535 -3.7535 0.6895 0.6895 0.8006 0.8006 0.8588 0.8588 0.8862 0.8862 1.9921 1.9921 2.2222 2.2222 2.3683 2.3683 2.4190 2.4190 2.5211 2.5211 2.5517 2.5517 2.9279 2.9279 3.0552 3.0552 3.9866 3.9866 4.1691 4.1691 4.3718 4.3718 4.4428 4.4428 4.6064 4.6064 4.8317 4.8317 4.8949 4.8949 4.9859 4.9859 5.1804 5.1804 5.4359 5.4359 5.4832 5.4832 5.6910 5.6910 5.7584 5.7584 5.7768 5.7768 5.9084 5.9084 6.2838 6.2838 6.3960 6.3960 6.6991 6.6991 6.7850 6.7850 6.9784 6.9784 7.1883 7.1883 7.4489 7.4489 8.5183 8.5183 8.7384 8.7384 8.7475 8.7475 8.8179 8.8179 9.0365 9.0365 9.0579 9.0579 9.1243 9.1243 9.1675 9.1675 9.1982 9.1982 9.2826 9.2826 9.4294 9.4294 9.4671 9.4671 10.2785 10.2785 10.5288 10.5288 10.6779 10.6779 10.7804 10.7804 10.9851 10.9851 11.0861 11.0861 11.1298 11.1298 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 0.9348 0.9348 0.7484 0.7484 0.0220 0.0220 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 ( 21772 PWs) bands (ev): -62.4444 -62.4444 -62.4444 -62.4444 -62.4428 -62.4428 -62.4428 -62.4428 -34.5080 -34.5080 -34.5080 -34.5080 -34.5040 -34.5040 -34.5040 -34.5040 -33.5413 -33.5413 -33.5413 -33.5413 -33.5380 -33.5380 -33.5380 -33.5380 -33.5205 -33.5205 -33.5205 -33.5205 -33.5118 -33.5118 -33.5118 -33.5118 -4.8773 -4.8773 -4.8773 -4.8773 -4.0247 -4.0247 -4.0247 -4.0247 -3.9960 -3.9960 -3.9959 -3.9959 -3.7243 -3.7243 -3.7243 -3.7243 0.7282 0.7282 0.7282 0.7282 0.8685 0.8685 0.8685 0.8685 2.1052 2.1052 2.1052 2.1052 2.4249 2.4249 2.4249 2.4249 2.5160 2.5160 2.5160 2.5160 3.1003 3.1003 3.1004 3.1004 4.2942 4.2942 4.2942 4.2942 4.3847 4.3847 4.3847 4.3847 4.8182 4.8182 4.8182 4.8182 5.1690 5.1690 5.1690 5.1690 5.2020 5.2020 5.2020 5.2020 5.3097 5.3097 5.3097 5.3097 5.5045 5.5045 5.5045 5.5045 6.0066 6.0066 6.0066 6.0066 6.5010 6.5010 6.5010 6.5010 6.9965 6.9965 6.9966 6.9966 7.1444 7.1444 7.1444 7.1444 8.4773 8.4773 8.4773 8.4773 8.9695 8.9695 8.9695 8.9695 9.0550 9.0550 9.0550 9.0550 9.2271 9.2271 9.2271 9.2271 9.3071 9.3071 9.3071 9.3071 9.5686 9.5686 9.5686 9.5686 10.0936 10.0936 10.0936 10.0936 10.4184 10.4184 10.4184 10.4184 11.2678 11.2678 11.2678 11.2678 11.3438 11.3438 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 0.9995 0.9995 0.9995 0.9995 0.7860 0.7860 0.7860 0.7860 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21825 PWs) bands (ev): -62.4456 -62.4456 -62.4451 -62.4451 -62.4437 -62.4437 -62.4435 -62.4435 -34.5080 -34.5080 -34.5079 -34.5079 -34.5057 -34.5057 -34.5030 -34.5030 -33.5426 -33.5426 -33.5407 -33.5407 -33.5390 -33.5390 -33.5371 -33.5371 -33.5231 -33.5231 -33.5181 -33.5181 -33.5140 -33.5140 -33.5102 -33.5102 -5.0761 -5.0761 -4.6945 -4.6945 -4.1517 -4.1517 -3.9660 -3.9660 -3.9638 -3.9638 -3.8222 -3.8222 -3.7817 -3.7817 -3.7535 -3.7535 0.6895 0.6895 0.8006 0.8006 0.8588 0.8588 0.8862 0.8862 1.9921 1.9921 2.2222 2.2222 2.3683 2.3683 2.4190 2.4190 2.5211 2.5211 2.5517 2.5517 2.9279 2.9279 3.0552 3.0552 3.9866 3.9866 4.1691 4.1691 4.3718 4.3718 4.4428 4.4428 4.6064 4.6064 4.8317 4.8317 4.8949 4.8949 4.9859 4.9859 5.1805 5.1805 5.4360 5.4360 5.4832 5.4832 5.6910 5.6910 5.7584 5.7584 5.7768 5.7768 5.9084 5.9084 6.2838 6.2838 6.3960 6.3960 6.6991 6.6991 6.7850 6.7850 6.9784 6.9784 7.1883 7.1883 7.4489 7.4489 8.5183 8.5183 8.7384 8.7384 8.7475 8.7475 8.8179 8.8179 9.0365 9.0365 9.0579 9.0579 9.1243 9.1243 9.1675 9.1675 9.1982 9.1982 9.2826 9.2826 9.4294 9.4294 9.4671 9.4671 10.2785 10.2785 10.5287 10.5287 10.6779 10.6779 10.7804 10.7804 10.9851 10.9851 11.0861 11.0861 11.1298 11.1298 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 0.9348 0.9348 0.7483 0.7483 0.0220 0.0220 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 ( 21793 PWs) bands (ev): -62.4462 -62.4462 -62.4433 -62.4433 -62.4431 -62.4431 -62.4431 -62.4431 -34.5080 -34.5080 -34.5078 -34.5078 -34.5059 -34.5059 -34.5025 -34.5025 -33.5427 -33.5427 -33.5410 -33.5410 -33.5385 -33.5385 -33.5368 -33.5368 -33.5237 -33.5237 -33.5181 -33.5181 -33.5135 -33.5135 -33.5096 -33.5096 -5.1729 -5.1729 -4.6099 -4.6099 -4.1591 -4.1591 -3.9202 -3.9202 -3.8871 -3.8871 -3.8676 -3.8676 -3.7983 -3.7983 -3.7605 -3.7605 0.6993 0.6993 0.8164 0.8164 0.8720 0.8720 0.8846 0.8846 1.9601 1.9601 2.2573 2.2573 2.3137 2.3137 2.4642 2.4642 2.5170 2.5170 2.5394 2.5394 2.7527 2.7527 3.0161 3.0161 3.7323 3.7323 4.1615 4.1615 4.3576 4.3576 4.4222 4.4222 4.5357 4.5357 4.6162 4.6162 4.9612 4.9612 5.1126 5.1126 5.2249 5.2249 5.5448 5.5448 5.5789 5.5789 5.7081 5.7081 5.9046 5.9046 5.9454 5.9454 6.1002 6.1002 6.1893 6.1893 6.4838 6.4838 6.7756 6.7756 6.8175 6.8175 6.9669 6.9669 7.1190 7.1190 7.7831 7.7831 8.4771 8.4771 8.5779 8.5779 8.7890 8.7890 8.8508 8.8508 8.9863 8.9863 9.0360 9.0360 9.0932 9.0932 9.1123 9.1123 9.1304 9.1304 9.2516 9.2516 9.3179 9.3179 9.4237 9.4237 10.4358 10.4358 10.8218 10.8218 10.9063 10.9063 10.9149 10.9149 10.9417 10.9417 11.0326 11.0326 11.0579 11.0579 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 0.9370 0.9370 0.1813 0.1813 0.0518 0.0518 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21900 PWs) bands (ev): -62.4467 -62.4467 -62.4467 -62.4467 -62.4450 -62.4450 -62.4450 -62.4450 -34.5082 -34.5082 -34.5081 -34.5081 -34.5046 -34.5046 -34.5045 -34.5045 -33.5425 -33.5425 -33.5401 -33.5401 -33.5401 -33.5401 -33.5375 -33.5375 -33.5224 -33.5224 -33.5183 -33.5183 -33.5149 -33.5149 -33.5109 -33.5109 -4.8682 -4.8682 -4.8633 -4.8633 -4.1566 -4.1566 -4.1556 -4.1556 -3.8049 -3.8049 -3.8041 -3.8041 -3.7962 -3.7962 -3.7938 -3.7938 0.6657 0.6657 0.8073 0.8073 0.8652 0.8652 0.8670 0.8670 1.9871 1.9871 2.2826 2.2826 2.3521 2.3521 2.4338 2.4338 2.4852 2.4852 2.5706 2.5706 3.1199 3.1199 3.1337 3.1337 4.1217 4.1217 4.1253 4.1253 4.5071 4.5071 4.5254 4.5254 4.7547 4.7547 4.7942 4.7942 4.8003 4.8003 4.8553 4.8553 5.1477 5.1477 5.2631 5.2631 5.5403 5.5403 5.5625 5.5625 5.7838 5.7838 5.7927 5.7927 5.9993 5.9993 6.0083 6.0083 6.5039 6.5039 6.5295 6.5295 6.8629 6.8629 6.9140 6.9140 6.9909 6.9909 7.0323 7.0323 8.7132 8.7132 8.7562 8.7562 8.8469 8.8469 8.8598 8.8598 8.9314 8.9314 8.9615 8.9615 9.1738 9.1738 9.1935 9.1935 9.3667 9.3667 9.3713 9.3713 9.5072 9.5072 9.5269 9.5269 10.4183 10.4183 10.4308 10.4308 10.4712 10.4712 10.4885 10.4885 10.9134 10.9134 10.9530 10.9530 11.1666 11.1666 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 0.9997 0.9997 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 9.0727 ev ! total energy = -1052.17771276 Ry Harris-Foulkes estimate = -1052.17771276 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -514.13411123 Ry hartree contribution = 314.95182512 Ry xc contribution = -183.63300586 Ry ewald contribution = -669.36048621 Ry smearing contrib. (-TS) = -0.00193458 Ry convergence has been achieved in 17 iterations Writing output data file Cr2HgS4.save init_run : 5.96s CPU 6.27s WALL ( 1 calls) electrons : 283.27s CPU 290.33s WALL ( 1 calls) Called by init_run: wfcinit : 5.44s CPU 5.63s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 241.05s CPU 245.64s WALL ( 17 calls) sum_band : 38.24s CPU 39.55s WALL ( 17 calls) v_of_rho : 0.27s CPU 0.27s WALL ( 18 calls) v_h : 0.03s CPU 0.02s WALL ( 18 calls) v_xc : 0.24s CPU 0.25s WALL ( 18 calls) newd : 3.40s CPU 4.56s WALL ( 18 calls) mix_rho : 0.22s CPU 0.22s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.64s CPU 0.67s WALL ( 455 calls) cegterg : 230.00s CPU 234.21s WALL ( 221 calls) Called by sum_band: sum_band:bec : 2.81s CPU 2.77s WALL ( 221 calls) addusdens : 1.10s CPU 2.08s WALL ( 17 calls) Called by *egterg: h_psi : 164.25s CPU 165.94s WALL ( 985 calls) s_psi : 13.18s CPU 13.18s WALL ( 985 calls) g_psi : 0.20s CPU 0.19s WALL ( 751 calls) cdiaghg : 34.96s CPU 35.00s WALL ( 972 calls) cegterg:over : 8.45s CPU 8.48s WALL ( 751 calls) cegterg:upda : 7.02s CPU 7.02s WALL ( 751 calls) cegterg:last : 2.82s CPU 2.81s WALL ( 221 calls) cdiaghg:chol : 1.70s CPU 1.71s WALL ( 972 calls) cdiaghg:inve : 1.32s CPU 1.34s WALL ( 972 calls) cdiaghg:para : 2.66s CPU 2.70s WALL ( 1944 calls) Called by h_psi: h_psi:vloc : 138.00s CPU 139.38s WALL ( 985 calls) h_psi:vnl : 25.88s CPU 26.21s WALL ( 985 calls) add_vuspsi : 13.22s CPU 13.53s WALL ( 985 calls) General routines calbec : 17.44s CPU 17.47s WALL ( 1206 calls) fft : 0.68s CPU 0.73s WALL ( 542 calls) ffts : 0.16s CPU 0.13s WALL ( 140 calls) fftw : 158.15s CPU 159.76s WALL ( 407068 calls) interpolate : 0.31s CPU 0.31s WALL ( 140 calls) Parallel routines fft_scatter : 74.70s CPU 76.21s WALL ( 407750 calls) PWSCF : 4m58.28s CPU 5m 9.75s WALL This run was terminated on: 12:13:25 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=