Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18:56:39 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 18 5 1358 826 129 Max 27 19 6 1365 847 140 Sum 949 673 193 49003 30075 4757 bravais-lattice index = 14 lattice parameter (alat) = 6.6518 a.u. unit-cell volume = 668.9164 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.651835 celldm(2)= 1.000000 celldm(3)= 2.272727 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.272727 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.440000 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Si read from file: /users/gautes/Pseudo/Si.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: b835890840a210e39275f4497a2439d5 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1141 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) S 6.00 32.06500 S( 1.00) Si 4.00 28.08550 Si( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -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 = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 20 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1466667), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1466667), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1466667), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1466667), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.1466667), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.1466667), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.1466667), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.1466667), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.1466667), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.1466667), wk = 0.0544218 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0544218 k( 5) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0544218 k( 7) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0544218 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0272109 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0544218 k( 11) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0544218 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.1088435 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0544218 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.1088435 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0272109 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0544218 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0544218 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.1088435 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0272109 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0544218 Dense grid: 49003 G-vectors FFT dimensions: ( 36, 36, 80) Smooth grid: 30075 G-vectors FFT dimensions: ( 30, 30, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.18 Mb ( 230, 52) NL pseudopotentials 0.36 Mb ( 115, 204) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1362) G-vector shells 0.01 Mb ( 659) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.73 Mb ( 230, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.32 Mb ( 204, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Initial potential from superposition of free atoms starting charge 43.99521, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 38.6 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.72E-04, avg # of iterations = 1.2 total cpu time spent up to now is 7.6 secs total energy = -315.33985089 Ry Harris-Foulkes estimate = -315.62759857 Ry estimated scf accuracy < 0.38906257 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 5.5 total cpu time spent up to now is 10.9 secs total energy = -315.07696834 Ry Harris-Foulkes estimate = -315.95397318 Ry estimated scf accuracy < 2.82860241 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-04, avg # of iterations = 4.2 total cpu time spent up to now is 13.7 secs total energy = -315.52455865 Ry Harris-Foulkes estimate = -315.57127695 Ry estimated scf accuracy < 0.14810920 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-04, avg # of iterations = 2.4 total cpu time spent up to now is 15.6 secs total energy = -315.54475758 Ry Harris-Foulkes estimate = -315.54742147 Ry estimated scf accuracy < 0.00731885 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.66E-05, avg # of iterations = 5.5 total cpu time spent up to now is 18.4 secs total energy = -315.54668412 Ry Harris-Foulkes estimate = -315.54687433 Ry estimated scf accuracy < 0.00055392 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 4.3 total cpu time spent up to now is 20.8 secs total energy = -315.54673551 Ry Harris-Foulkes estimate = -315.54676538 Ry estimated scf accuracy < 0.00010301 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.2 total cpu time spent up to now is 22.9 secs total energy = -315.54675433 Ry Harris-Foulkes estimate = -315.54675459 Ry estimated scf accuracy < 0.00000125 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-09, avg # of iterations = 4.2 total cpu time spent up to now is 25.4 secs total energy = -315.54675509 Ry Harris-Foulkes estimate = -315.54675515 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-10, avg # of iterations = 2.5 total cpu time spent up to now is 27.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3817 PWs) bands (ev): -49.2961 -49.2961 -49.2958 -49.2958 -23.6068 -23.6068 -23.6014 -23.6014 -15.9332 -15.9332 -15.8949 -15.8949 -15.8543 -15.8543 -15.8488 -15.8488 -2.3051 -2.3051 -0.5293 -0.5293 1.2316 1.2316 7.0667 7.0667 7.3720 7.3720 8.8217 8.8217 8.9742 8.9742 9.9825 9.9825 10.5404 10.5404 10.6189 10.6189 10.8530 10.8530 10.9965 10.9965 11.0668 11.0668 11.7827 11.7827 13.1480 13.1480 14.0925 14.0925 14.6492 14.6492 14.8406 14.8408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1467 ( 3774 PWs) bands (ev): -49.2960 -49.2960 -49.2958 -49.2958 -23.6057 -23.6057 -23.6019 -23.6019 -15.9264 -15.9264 -15.9014 -15.9014 -15.8534 -15.8534 -15.8492 -15.8492 -2.2529 -2.2529 -0.6555 -0.6555 1.3091 1.3091 6.4563 6.4563 8.6383 8.6383 8.8399 8.8399 8.9989 8.9989 10.0962 10.0962 10.4834 10.4834 10.5090 10.5090 10.5203 10.5203 10.7741 10.7741 10.9204 10.9204 11.1135 11.1135 13.7696 13.7696 14.4897 14.4897 14.7788 14.7788 14.9622 14.9623 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 3763 PWs) bands (ev): -49.2951 -49.2951 -49.2948 -49.2948 -23.6110 -23.6110 -23.6059 -23.6059 -15.9381 -15.9381 -15.9049 -15.9049 -15.8712 -15.8712 -15.8634 -15.8634 -2.1145 -2.1145 -0.4292 -0.4292 1.4319 1.4319 6.8326 6.8326 7.2569 7.2569 8.4652 8.4652 8.8827 8.8827 9.0375 9.0375 9.7550 9.7550 10.5720 10.5720 10.7025 10.7025 11.2547 11.2547 11.6359 11.6359 11.8153 11.8153 13.6992 13.6992 14.1933 14.1933 14.3655 14.3655 15.1715 15.1715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1467 ( 3769 PWs) bands (ev): -49.2951 -49.2951 -49.2948 -49.2948 -23.6103 -23.6103 -23.6067 -23.6067 -15.9329 -15.9329 -15.9102 -15.9102 -15.8703 -15.8703 -15.8644 -15.8644 -2.0690 -2.0690 -0.5249 -0.5249 1.4654 1.4654 6.6031 6.6031 7.6632 7.6632 8.5101 8.5101 8.8995 8.8995 9.1274 9.1274 10.0007 10.0007 10.5663 10.5663 10.6863 10.6863 10.7588 10.7588 11.3348 11.3348 11.7544 11.7544 13.6774 13.6774 14.2612 14.2612 14.4694 14.4694 15.1591 15.1591 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 3753 PWs) bands (ev): -49.2929 -49.2929 -49.2927 -49.2927 -23.6209 -23.6209 -23.6173 -23.6173 -15.9766 -15.9766 -15.9596 -15.9596 -15.8791 -15.8791 -15.8663 -15.8663 -1.5990 -1.5990 -0.2710 -0.2710 2.0365 2.0365 5.9242 5.9242 6.4590 6.4590 7.5240 7.5240 8.4784 8.4784 8.8876 8.8876 9.3998 9.3998 9.8299 9.8299 11.1616 11.1616 11.4086 11.4086 11.7598 11.7598 12.4318 12.4318 13.9897 13.9897 14.1456 14.1456 14.5926 14.5926 15.4328 15.4328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1467 ( 3745 PWs) bands (ev): -49.2929 -49.2929 -49.2927 -49.2927 -23.6205 -23.6205 -23.6176 -23.6176 -15.9749 -15.9749 -15.9613 -15.9613 -15.8769 -15.8769 -15.8683 -15.8683 -1.5703 -1.5703 -0.3023 -0.3023 1.9684 1.9684 6.2103 6.2103 6.4450 6.4450 7.6088 7.6088 8.0791 8.0791 8.8787 8.8787 9.8134 9.8134 9.9391 9.9391 10.7040 10.7040 11.2582 11.2582 11.7788 11.7788 12.6375 12.6375 13.6200 13.6200 13.9954 13.9954 14.5596 14.5596 15.2999 15.2999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 3746 PWs) bands (ev): -49.2911 -49.2911 -49.2910 -49.2910 -23.6285 -23.6285 -23.6271 -23.6271 -16.0175 -16.0175 -16.0119 -16.0119 -15.8692 -15.8692 -15.8638 -15.8638 -0.9284 -0.9284 -0.3954 -0.3954 3.0548 3.0548 4.4815 4.4815 5.8670 5.8670 6.5468 6.5468 8.9426 8.9426 8.9538 8.9538 9.2362 9.2362 9.6095 9.6095 10.9533 10.9533 11.2247 11.2247 12.0371 12.0371 13.1896 13.1896 13.4760 13.4760 14.2487 14.2487 15.1305 15.1305 15.8772 15.8772 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 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1467 ( 3760 PWs) bands (ev): -49.2911 -49.2911 -49.2910 -49.2910 -23.6284 -23.6284 -23.6274 -23.6274 -16.0173 -16.0173 -16.0126 -16.0126 -15.8681 -15.8681 -15.8646 -15.8646 -0.9170 -0.9170 -0.3943 -0.3943 2.9313 2.9313 4.3898 4.3898 6.2479 6.2479 6.8763 6.8763 8.4137 8.4137 8.9322 8.9322 9.2212 9.2212 9.4518 9.4518 10.7740 10.7740 11.3008 11.3008 12.2076 12.2076 13.3713 13.3713 13.6134 13.6134 14.0663 14.0663 14.9614 14.9614 15.5340 15.5340 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 0.8196 0.8196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 3771 PWs) bands (ev): -49.2941 -49.2941 -49.2939 -49.2939 -23.6154 -23.6154 -23.6109 -23.6109 -15.9363 -15.9363 -15.9040 -15.9040 -15.8941 -15.8941 -15.8888 -15.8888 -1.9402 -1.9402 -0.3547 -0.3547 1.6350 1.6350 6.7917 6.7917 7.3905 7.3905 8.0297 8.0297 8.3820 8.3820 9.1960 9.1960 9.4170 9.4170 9.5779 9.5779 9.9456 9.9456 11.7256 11.7256 11.8922 11.8922 12.3930 12.3930 13.8615 13.8615 14.1811 14.1811 14.6930 14.6930 15.4052 15.4053 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1467 ( 3771 PWs) bands (ev): -49.2941 -49.2941 -49.2939 -49.2939 -23.6148 -23.6148 -23.6115 -23.6115 -15.9318 -15.9318 -15.9093 -15.9093 -15.8933 -15.8933 -15.8887 -15.8887 -1.9007 -1.9007 -0.4256 -0.4256 1.6350 1.6350 6.7559 6.7559 7.6908 7.6908 8.0445 8.0445 8.3556 8.3556 8.8341 8.8341 9.5915 9.5915 10.0348 10.0348 10.0862 10.0862 11.0114 11.0114 11.4498 11.4498 12.7403 12.7403 13.4307 13.4307 14.3666 14.3666 14.6958 14.6958 15.6493 15.6494 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 0.0544 0.0544 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 3756 PWs) bands (ev): -49.2919 -49.2919 -49.2917 -49.2917 -23.6252 -23.6252 -23.6218 -23.6218 -15.9710 -15.9710 -15.9577 -15.9577 -15.9038 -15.9038 -15.8899 -15.8899 -1.4719 -1.4719 -0.2518 -0.2518 2.2478 2.2478 6.2127 6.2127 6.6350 6.6350 7.3559 7.3559 8.0723 8.0723 8.6224 8.6224 9.3742 9.3742 9.5734 9.5734 9.7804 9.7804 11.3152 11.3152 11.6927 11.6927 13.1096 13.1096 13.6028 13.6028 14.7682 14.7682 14.9432 14.9432 15.4030 15.4030 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1467 ( 3756 PWs) bands (ev): -49.2919 -49.2919 -49.2918 -49.2918 -23.6248 -23.6248 -23.6221 -23.6221 -15.9699 -15.9699 -15.9590 -15.9590 -15.9015 -15.9015 -15.8920 -15.8920 -1.4469 -1.4469 -0.2745 -0.2745 2.1762 2.1762 6.3672 6.3672 6.6850 6.6850 7.5791 7.5791 7.9330 7.9330 8.3430 8.3430 9.4929 9.4929 9.8389 9.8389 9.9511 9.9511 10.7427 10.7427 11.5377 11.5377 12.8139 12.8139 13.8019 13.8019 14.8045 14.8045 14.9247 14.9247 15.2123 15.2123 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 3755 PWs) bands (ev): -49.2901 -49.2901 -49.2901 -49.2901 -23.6326 -23.6326 -23.6313 -23.6313 -16.0140 -16.0140 -16.0095 -16.0095 -15.8912 -15.8912 -15.8851 -15.8851 -0.8700 -0.8700 -0.3912 -0.3912 3.2763 3.2763 4.7126 4.7126 6.0594 6.0594 6.5349 6.5349 8.5974 8.5974 8.9554 8.9554 9.1743 9.1743 9.4668 9.4668 10.4675 10.4675 10.9718 10.9718 11.1609 11.1609 11.7566 11.7566 14.5947 14.5947 15.1243 15.1243 15.4786 15.4786 15.6322 15.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1467 ( 3757 PWs) bands (ev): -49.2901 -49.2901 -49.2901 -49.2901 -23.6325 -23.6325 -23.6314 -23.6314 -16.0139 -16.0139 -16.0100 -16.0100 -15.8903 -15.8903 -15.8856 -15.8856 -0.8594 -0.8594 -0.3899 -0.3899 3.1629 3.1629 4.6023 4.6023 6.4017 6.4017 6.8561 6.8561 8.3600 8.3600 8.6484 8.6484 9.2176 9.2176 9.4418 9.4418 10.4402 10.4402 10.9740 10.9740 11.0631 11.0631 11.9383 11.9383 14.2932 14.2932 14.7218 14.7218 15.3951 15.3951 15.6340 15.6340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 3756 PWs) bands (ev): -49.2898 -49.2898 -49.2896 -49.2896 -23.6345 -23.6345 -23.6321 -23.6321 -15.9768 -15.9768 -15.9765 -15.9765 -15.9366 -15.9366 -15.9219 -15.9219 -1.1382 -1.1382 -0.2533 -0.2533 2.8805 2.8805 6.7798 6.7798 6.8609 6.8609 6.9970 6.9970 7.0869 7.0869 7.8204 7.8204 8.8695 8.8695 9.3735 9.3735 9.5652 9.5652 11.0330 11.0330 11.4070 11.4070 11.5054 11.5054 14.5215 14.5215 14.9673 14.9673 15.7422 15.7422 15.8029 15.8029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1467 ( 3748 PWs) bands (ev): -49.2898 -49.2898 -49.2896 -49.2896 -23.6343 -23.6343 -23.6323 -23.6323 -15.9774 -15.9774 -15.9765 -15.9765 -15.9338 -15.9338 -15.9240 -15.9240 -1.1217 -1.1217 -0.2606 -0.2606 2.8028 2.8028 6.5871 6.5871 6.7879 6.7879 7.0415 7.0415 7.5287 7.5287 8.1094 8.1094 8.7775 8.7775 9.4269 9.4269 9.5655 9.5655 10.4989 10.4989 11.2648 11.2648 11.5052 11.5052 14.5260 14.5260 14.9102 14.9102 15.3717 15.3717 15.9125 15.9125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 3753 PWs) bands (ev): -49.2880 -49.2880 -49.2880 -49.2880 -23.6418 -23.6418 -23.6407 -23.6407 -16.0160 -16.0160 -16.0143 -16.0143 -15.9285 -15.9285 -15.9225 -15.9225 -0.7254 -0.7254 -0.3964 -0.3964 3.9263 3.9263 5.3498 5.3498 6.4087 6.4087 6.4828 6.4828 8.0967 8.0967 8.4178 8.4178 8.9177 8.9177 9.1193 9.1193 9.3122 9.3122 9.8637 9.8637 10.8697 10.8697 11.0631 11.0631 15.0346 15.0346 15.2187 15.2187 15.7846 15.7847 16.1021 16.1021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1467 ( 3759 PWs) bands (ev): -49.2880 -49.2880 -49.2880 -49.2880 -23.6418 -23.6418 -23.6408 -23.6408 -16.0161 -16.0161 -16.0145 -16.0145 -15.9277 -15.9277 -15.9231 -15.9231 -0.7171 -0.7171 -0.3941 -0.3941 3.8369 3.8369 5.2143 5.2143 6.5605 6.5605 6.6295 6.6295 8.2681 8.2681 8.3429 8.3429 8.9565 8.9565 9.0784 9.0784 9.3196 9.3196 10.0563 10.0563 10.6114 10.6114 10.9751 10.9751 14.5182 14.5182 14.8580 14.8580 15.7914 15.7914 16.0498 16.0498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 3750 PWs) bands (ev): -49.2863 -49.2863 -49.2863 -49.2863 -23.6491 -23.6491 -23.6485 -23.6485 -16.0355 -16.0355 -16.0354 -16.0354 -15.9382 -15.9382 -15.9357 -15.9357 -0.5640 -0.5640 -0.4473 -0.4473 4.9497 4.9497 5.9298 5.9298 6.3910 6.3910 6.5351 6.5351 7.1410 7.1410 8.0960 8.0960 8.2071 8.2071 8.6083 8.6083 9.1439 9.1439 9.1878 9.1878 10.8436 10.8436 10.9692 10.9692 15.4881 15.4881 15.9221 15.9221 16.1977 16.1977 16.2291 16.2291 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1467 ( 3742 PWs) bands (ev): -49.2863 -49.2863 -49.2863 -49.2863 -23.6490 -23.6490 -23.6485 -23.6485 -16.0355 -16.0355 -16.0354 -16.0354 -15.9379 -15.9379 -15.9359 -15.9359 -0.5582 -0.5582 -0.4434 -0.4434 4.8880 4.8880 5.9480 5.9480 6.2248 6.2248 6.5068 6.5068 7.1049 7.1049 7.7273 7.7273 8.7696 8.7696 9.0578 9.0578 9.2347 9.2347 9.3082 9.3082 10.6631 10.6631 10.9380 10.9380 14.5817 14.5817 14.7219 14.7219 15.9067 15.9067 16.3491 16.3491 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.3919 ev ! total energy = -315.54675511 Ry Harris-Foulkes estimate = -315.54675511 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -37.51529370 Ry hartree contribution = 39.39980349 Ry xc contribution = -106.10442373 Ry ewald contribution = -211.32676598 Ry smearing contrib. (-TS) = -0.00007519 Ry convergence has been achieved in 9 iterations Writing output data file HfSiS.save init_run : 0.90s CPU 1.02s WALL ( 1 calls) electrons : 23.03s CPU 23.43s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.67s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 18.51s CPU 18.83s WALL ( 10 calls) sum_band : 3.58s CPU 3.61s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.98s CPU 1.00s WALL ( 10 calls) mix_rho : 0.00s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.08s CPU 0.07s WALL ( 420 calls) cegterg : 17.15s CPU 17.42s WALL ( 200 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.27s WALL ( 200 calls) addusdens : 0.56s CPU 0.56s WALL ( 10 calls) Called by *egterg: h_psi : 9.54s CPU 9.70s WALL ( 952 calls) s_psi : 1.14s CPU 1.16s WALL ( 952 calls) g_psi : 0.04s CPU 0.03s WALL ( 732 calls) cdiaghg : 5.53s CPU 5.53s WALL ( 912 calls) cegterg:over : 0.48s CPU 0.55s WALL ( 732 calls) cegterg:upda : 0.42s CPU 0.47s WALL ( 732 calls) cegterg:last : 0.11s CPU 0.15s WALL ( 200 calls) cdiaghg:chol : 0.31s CPU 0.32s WALL ( 912 calls) cdiaghg:inve : 0.23s CPU 0.20s WALL ( 912 calls) cdiaghg:para : 0.34s CPU 0.32s WALL ( 1824 calls) Called by h_psi: h_psi:vloc : 7.07s CPU 7.24s WALL ( 952 calls) h_psi:vnl : 2.43s CPU 2.43s WALL ( 952 calls) add_vuspsi : 1.43s CPU 1.37s WALL ( 952 calls) General routines calbec : 1.33s CPU 1.39s WALL ( 1152 calls) fft : 0.06s CPU 0.06s WALL ( 304 calls) ffts : 0.01s CPU 0.01s WALL ( 80 calls) fftw : 7.80s CPU 8.00s WALL ( 138420 calls) interpolate : 0.01s CPU 0.03s WALL ( 80 calls) Parallel routines fft_scatter : 3.56s CPU 3.68s WALL ( 138804 calls) PWSCF : 27.28s CPU 28.74s WALL This run was terminated on: 18:57: 8 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=