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 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 28 20 6 1786 1094 178 Max 29 21 7 1802 1119 185 Sum 1009 741 221 64663 39749 6497 bravais-lattice index = 14 lattice parameter (alat) = 6.9353 a.u. unit-cell volume = 884.3852 (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)= 6.935294 celldm(2)= 1.000000 celldm(3)= 2.651226 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 2.651226 ) 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 0.377184 ) 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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) Te 6.00 127.60000 Te( 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.1257280), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.1257280), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.1257280), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.1257280), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.1257280), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.1257280), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.1257280), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.1257280), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.1257280), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.1257280), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.1257280), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.1257280), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 -0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.1257280), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.1257280), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.1257280), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0052083 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0104167 k( 3) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.1250000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 7) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0208333 k( 8) = ( 0.0000000 0.3750000 0.3333333), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0104167 k( 10) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0208333 k( 11) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0208333 k( 12) = ( 0.1250000 0.1250000 0.3333333), wk = 0.0416667 k( 13) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1250000 0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( 0.1250000 0.3750000 0.0000000), wk = 0.0416667 k( 16) = ( 0.1250000 0.3750000 0.3333333), wk = 0.0833333 k( 17) = ( 0.1250000 -0.5000000 0.0000000), wk = 0.0208333 k( 18) = ( 0.1250000 -0.5000000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0208333 k( 20) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 21) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0416667 k( 22) = ( 0.2500000 0.3750000 0.3333333), wk = 0.0833333 k( 23) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0208333 k( 24) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 25) = ( 0.3750000 0.3750000 0.0000000), wk = 0.0208333 k( 26) = ( 0.3750000 0.3750000 0.3333333), wk = 0.0416667 k( 27) = ( 0.3750000 -0.5000000 0.0000000), wk = 0.0208333 k( 28) = ( 0.3750000 -0.5000000 0.3333333), wk = 0.0416667 k( 29) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0052083 k( 30) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0104167 Dense grid: 64663 G-vectors FFT dimensions: ( 40, 40, 96) Smooth grid: 39749 G-vectors FFT dimensions: ( 32, 32, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.23 Mb ( 286, 52) NL pseudopotentials 0.45 Mb ( 143, 204) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1798) G-vector shells 0.01 Mb ( 884) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.91 Mb ( 286, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.32 Mb ( 204, 2, 52) Arrays for rho mixing 0.59 Mb ( 4800, 8) Initial potential from superposition of free atoms starting charge 43.99484, renormalised to 44.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 4.7 secs per-process dynamical memory: 43.8 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 8.2 secs total energy = -330.23620539 Ry Harris-Foulkes estimate = -330.64494544 Ry estimated scf accuracy < 0.51432981 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.8 total cpu time spent up to now is 13.7 secs total energy = -329.23010179 Ry Harris-Foulkes estimate = -331.63000050 Ry estimated scf accuracy < 11.15324074 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 4.5 total cpu time spent up to now is 18.6 secs total energy = -330.56503117 Ry Harris-Foulkes estimate = -330.58722158 Ry estimated scf accuracy < 0.09078473 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-04, avg # of iterations = 2.6 total cpu time spent up to now is 21.9 secs total energy = -330.57352556 Ry Harris-Foulkes estimate = -330.57946564 Ry estimated scf accuracy < 0.01749880 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.98E-05, avg # of iterations = 2.9 total cpu time spent up to now is 25.3 secs total energy = -330.57547856 Ry Harris-Foulkes estimate = -330.57602235 Ry estimated scf accuracy < 0.00188881 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 5.6 total cpu time spent up to now is 30.1 secs total energy = -330.57591161 Ry Harris-Foulkes estimate = -330.57590913 Ry estimated scf accuracy < 0.00002531 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.75E-08, avg # of iterations = 3.6 total cpu time spent up to now is 34.0 secs total energy = -330.57592065 Ry Harris-Foulkes estimate = -330.57592093 Ry estimated scf accuracy < 0.00000166 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-09, avg # of iterations = 3.5 total cpu time spent up to now is 37.7 secs total energy = -330.57592100 Ry Harris-Foulkes estimate = -330.57592106 Ry estimated scf accuracy < 0.00000020 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.48E-10, avg # of iterations = 3.3 total cpu time spent up to now is 41.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4993 PWs) bands (ev): -51.4733 -51.4733 -51.4732 -51.4732 -25.7871 -25.7871 -25.7861 -25.7861 -18.1129 -18.1129 -18.1036 -18.1036 -18.0172 -18.0172 -18.0161 -18.0161 -2.1532 -2.1532 -1.2766 -1.2766 -0.3238 -0.3238 5.7654 5.7654 5.7946 5.7946 7.6886 7.6886 8.0656 8.0656 8.1456 8.1456 8.9252 8.9252 8.9640 8.9640 9.1189 9.1189 9.5290 9.5290 9.5808 9.5808 9.8946 9.8946 11.7726 11.7726 11.8955 11.8955 12.8184 12.8184 12.8986 12.8986 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 0.0000 0.1257 ( 4988 PWs) bands (ev): -51.4733 -51.4733 -51.4732 -51.4732 -25.7871 -25.7871 -25.7860 -25.7860 -18.1125 -18.1125 -18.1039 -18.1039 -18.0172 -18.0172 -18.0161 -18.0161 -2.0526 -2.0526 -1.5184 -1.5184 -0.1294 -0.1294 4.8529 4.8529 7.2022 7.2022 7.6936 7.6936 8.1096 8.1096 8.1715 8.1715 8.5738 8.5738 8.8930 8.8930 8.9078 8.9078 9.3490 9.3490 9.4918 9.4918 10.1574 10.1574 11.5615 11.5615 11.9645 11.9645 12.4181 12.4181 12.7269 12.7269 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 0.1250-0.0000 ( 4975 PWs) bands (ev): -51.4729 -51.4729 -51.4728 -51.4728 -25.7893 -25.7893 -25.7881 -25.7881 -18.1147 -18.1147 -18.1056 -18.1056 -18.0266 -18.0266 -18.0255 -18.0255 -1.9988 -1.9988 -1.1544 -1.1544 -0.1926 -0.1926 5.7621 5.7621 5.9566 5.9566 6.4706 6.4706 8.0809 8.0809 8.2453 8.2453 8.3188 8.3188 8.9295 8.9295 9.2469 9.2469 9.3557 9.3557 9.7090 9.7090 9.8856 9.8856 12.1335 12.1335 12.1857 12.1857 12.3300 12.3300 12.5434 12.5434 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 0.1250 0.1257 ( 4970 PWs) bands (ev): -51.4728 -51.4728 -51.4728 -51.4728 -25.7893 -25.7893 -25.7880 -25.7880 -18.1144 -18.1144 -18.1058 -18.1058 -18.0266 -18.0266 -18.0255 -18.0255 -1.9073 -1.9073 -1.3709 -1.3709 -0.0230 -0.0230 5.0204 5.0204 6.4713 6.4713 7.0898 7.0898 7.9490 7.9490 8.2727 8.2727 8.3516 8.3516 8.7379 8.7379 9.0260 9.0260 9.3839 9.3839 9.5683 9.5683 10.0505 10.0505 11.7111 11.7111 12.0924 12.0924 12.2880 12.2880 12.6993 12.6993 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 0.2500-0.0000 ( 4973 PWs) bands (ev): -51.4719 -51.4719 -51.4718 -51.4718 -25.7945 -25.7945 -25.7933 -25.7933 -18.1250 -18.1250 -18.1169 -18.1169 -18.0436 -18.0436 -18.0414 -18.0414 -1.5708 -1.5708 -0.8437 -0.8437 0.2019 0.2019 4.7622 4.7622 5.4553 5.4553 6.4172 6.4172 7.0237 7.0237 7.6798 7.6798 8.6928 8.6928 9.0876 9.0876 9.2322 9.2322 9.3805 9.3805 9.5232 9.5232 9.9870 9.9870 11.5576 11.5576 11.9079 11.9079 12.6406 12.6406 13.1192 13.1192 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 0.2500 0.1257 ( 4977 PWs) bands (ev): -51.4719 -51.4719 -51.4718 -51.4718 -25.7945 -25.7945 -25.7933 -25.7933 -18.1248 -18.1248 -18.1170 -18.1170 -18.0437 -18.0437 -18.0414 -18.0414 -1.5064 -1.5064 -0.9808 -0.9808 0.2947 0.2947 4.7694 4.7694 5.4039 5.4039 6.3923 6.3923 6.7688 6.7688 8.3237 8.3237 8.7039 8.7039 8.9294 8.9294 9.0483 9.0483 9.4244 9.4244 9.4901 9.4901 10.1848 10.1848 11.0847 11.0847 11.8987 11.8987 12.8094 12.8094 12.9852 12.9853 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 0.3750-0.0000 ( 4972 PWs) bands (ev): -51.4709 -51.4709 -51.4709 -51.4709 -25.7995 -25.7995 -25.7988 -25.7988 -18.1432 -18.1432 -18.1383 -18.1383 -18.0504 -18.0504 -18.0484 -18.0484 -0.9978 -0.9978 -0.5384 -0.5384 0.8704 0.8704 3.1686 3.1686 4.9087 4.9087 5.5997 5.5997 7.3934 7.3934 7.8846 7.8846 8.9145 8.9145 8.9703 8.9703 9.0973 9.0973 9.4222 9.4222 9.5384 9.5384 9.9146 9.9146 11.2012 11.2012 11.3781 11.3781 13.0645 13.0645 13.1897 13.1897 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 0.3750 0.1257 ( 4972 PWs) bands (ev): -51.4709 -51.4709 -51.4709 -51.4709 -25.7996 -25.7996 -25.7987 -25.7987 -18.1432 -18.1432 -18.1384 -18.1384 -18.0504 -18.0504 -18.0484 -18.0484 -0.9712 -0.9712 -0.5749 -0.5749 0.8695 0.8695 3.1726 3.1726 5.1321 5.1321 5.5751 5.5751 6.6587 6.6587 8.3881 8.3881 8.8049 8.8049 9.0244 9.0244 9.0684 9.0684 9.4845 9.4845 9.8521 9.8521 10.0571 10.0571 10.8235 10.8235 11.3914 11.3914 12.8730 12.8730 13.3217 13.3218 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 = 0.0000-0.5000 0.0000 ( 4984 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8014 -25.8014 -25.8014 -25.8014 -18.1510 -18.1510 -18.1510 -18.1510 -18.0502 -18.0502 -18.0502 -18.0502 -0.5568 -0.5568 -0.5568 -0.5568 1.8505 1.8505 1.8505 1.8505 4.8649 4.8649 4.8649 4.8649 8.2707 8.2707 8.2707 8.2707 8.5169 8.5169 8.5169 8.5169 9.0136 9.0136 9.0136 9.0136 10.3141 10.3141 10.3141 10.3141 10.6286 10.6286 10.6286 10.6286 13.5748 13.5748 13.5748 13.5748 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 0.7669 0.7669 0.7669 0.7669 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.1257 ( 4974 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8014 -25.8014 -25.8014 -25.8014 -18.1510 -18.1510 -18.1510 -18.1510 -18.0502 -18.0502 -18.0502 -18.0502 -0.5549 -0.5549 -0.5549 -0.5549 1.8327 1.8327 1.8327 1.8327 4.9782 4.9782 4.9782 4.9782 7.5611 7.5611 7.5611 7.5611 8.8967 8.8967 8.8967 8.8967 9.4094 9.4094 9.4094 9.4094 10.3639 10.3639 10.3639 10.3639 10.5406 10.5406 10.5406 10.5406 13.3643 13.3643 13.3643 13.3643 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 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.1250-0.0000 ( 4955 PWs) bands (ev): -51.4724 -51.4724 -51.4724 -51.4724 -25.7913 -25.7913 -25.7900 -25.7900 -18.1151 -18.1151 -18.1064 -18.1064 -18.0368 -18.0368 -18.0360 -18.0360 -1.8505 -1.8505 -1.0390 -1.0390 -0.0590 -0.0590 5.8146 5.8146 6.1147 6.1147 6.2359 6.2359 7.3514 7.3514 7.8319 7.8319 8.2040 8.2040 8.6626 8.6626 8.7498 8.7498 9.6484 9.6484 9.8025 9.8025 10.2926 10.2926 11.5770 11.5770 11.8783 11.8783 12.6734 12.6735 13.1089 13.1129 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 = 0.1250 0.1250 0.1257 ( 4981 PWs) bands (ev): -51.4724 -51.4724 -51.4724 -51.4724 -25.7915 -25.7915 -25.7901 -25.7901 -18.1150 -18.1150 -18.1067 -18.1067 -18.0369 -18.0369 -18.0361 -18.0361 -1.7677 -1.7677 -1.2308 -1.2308 0.0872 0.0872 5.1892 5.1892 6.2313 6.2313 7.0703 7.0703 7.4180 7.4180 7.8045 7.8045 8.1153 8.1153 8.4029 8.4029 8.8144 8.8144 9.4690 9.4690 9.6061 9.6061 10.5307 10.5307 11.4916 11.4916 12.0047 12.0047 12.4518 12.4518 12.9115 12.9115 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500-0.0000 ( 4978 PWs) bands (ev): -51.4715 -51.4715 -51.4714 -51.4714 -25.7966 -25.7966 -25.7953 -25.7953 -18.1225 -18.1225 -18.1150 -18.1150 -18.0561 -18.0561 -18.0540 -18.0540 -1.4411 -1.4411 -0.7472 -0.7472 0.3427 0.3427 4.8617 4.8617 5.6374 5.6374 6.4788 6.4788 7.1528 7.1528 7.2520 7.2520 7.5924 7.5924 8.5369 8.5369 8.6565 8.6565 9.4381 9.4381 9.8693 9.8693 10.5855 10.5855 10.9656 10.9656 12.0850 12.0850 12.2162 12.2162 13.1648 13.1648 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 0.9873 0.9873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2500 0.1257 ( 4983 PWs) bands (ev): -51.4715 -51.4715 -51.4714 -51.4714 -25.7966 -25.7966 -25.7954 -25.7954 -18.1224 -18.1224 -18.1152 -18.1152 -18.0561 -18.0561 -18.0540 -18.0540 -1.3834 -1.3834 -0.8656 -0.8656 0.4199 0.4199 4.8629 4.8629 5.5923 5.5923 6.4814 6.4814 6.7827 6.7827 7.5097 7.5097 8.0087 8.0087 8.3609 8.3609 8.8061 8.8061 9.2630 9.2630 9.6010 9.6010 10.6554 10.6554 11.0675 11.0675 11.9138 11.9138 12.6620 12.6620 12.9575 12.9575 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 0.3149 0.3149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3750-0.0000 ( 4970 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8015 -25.8015 -25.8007 -25.8007 -18.1398 -18.1398 -18.1353 -18.1353 -18.0634 -18.0634 -18.0610 -18.0610 -0.8977 -0.8977 -0.4634 -0.4634 1.0223 1.0223 3.3146 3.3146 5.0900 5.0900 5.6891 5.6891 7.4297 7.4297 7.6653 7.6653 8.0468 8.0468 8.5131 8.5131 8.6519 8.6519 9.0679 9.0679 9.4491 9.4491 10.0586 10.0586 10.8168 10.8168 12.0303 12.0303 12.8699 12.8699 13.1470 13.1470 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 = 0.1250 0.3750 0.1257 ( 4969 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8015 -25.8015 -25.8007 -25.8007 -18.1398 -18.1398 -18.1354 -18.1354 -18.0634 -18.0634 -18.0610 -18.0610 -0.8736 -0.8736 -0.4954 -0.4954 1.0207 1.0207 3.3138 3.3138 5.3004 5.3004 5.6965 5.6965 6.6670 6.6670 7.9994 7.9994 8.2158 8.2158 8.4894 8.4894 8.7792 8.7792 9.0206 9.0206 9.6456 9.6456 9.8922 9.8922 10.9731 10.9731 11.7164 11.7164 12.7951 12.7951 13.3863 13.3863 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 = 0.1250-0.5000 0.0000 ( 4994 PWs) bands (ev): -51.4701 -51.4701 -51.4701 -51.4701 -25.8036 -25.8036 -25.8032 -25.8032 -18.1481 -18.1481 -18.1476 -18.1476 -18.0636 -18.0636 -18.0620 -18.0620 -0.4833 -0.4833 -0.4829 -0.4829 1.9952 1.9952 2.0218 2.0218 4.9892 4.9892 5.0299 5.0299 7.8944 7.8944 8.1287 8.1287 8.4595 8.4595 8.5085 8.5085 8.6461 8.6461 8.8218 8.8218 9.0446 9.0446 9.2421 9.2421 11.3465 11.3465 11.5647 11.5647 13.2429 13.2429 13.3212 13.3212 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 = 0.1250-0.5000 0.1257 ( 4966 PWs) bands (ev): -51.4701 -51.4701 -51.4701 -51.4701 -25.8034 -25.8034 -25.8030 -25.8030 -18.1480 -18.1480 -18.1475 -18.1475 -18.0634 -18.0634 -18.0619 -18.0619 -0.4814 -0.4814 -0.4811 -0.4811 1.9780 1.9780 2.0043 2.0043 5.0971 5.0971 5.1445 5.1445 7.4103 7.4103 7.5700 7.5700 8.4362 8.4362 8.6118 8.6118 8.9622 8.9622 9.1261 9.1261 9.3859 9.3859 9.4260 9.4260 11.1433 11.1433 11.2555 11.2555 13.1865 13.1865 13.2259 13.2260 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 = 0.2500 0.2500-0.0000 ( 4971 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8015 -25.8015 -25.8003 -25.8003 -18.1197 -18.1197 -18.1136 -18.1136 -18.0820 -18.0820 -18.0816 -18.0816 -1.0875 -1.0875 -0.5054 -0.5054 0.7654 0.7654 4.8427 4.8427 5.8595 5.8595 6.2287 6.2287 6.4732 6.4732 6.7895 6.7895 7.4298 7.4298 7.7499 7.7499 8.1291 8.1291 9.2840 9.2840 9.7023 9.7023 9.8367 9.8367 11.4847 11.4847 11.8692 11.8692 12.0486 12.0486 13.5219 13.5219 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 = 0.2500 0.2500 0.1257 ( 4970 PWs) bands (ev): -51.4705 -51.4705 -51.4705 -51.4705 -25.8015 -25.8015 -25.8003 -25.8003 -18.1196 -18.1196 -18.1137 -18.1137 -18.0819 -18.0819 -18.0816 -18.0816 -1.0478 -1.0478 -0.5751 -0.5751 0.8018 0.8018 4.8424 4.8424 5.8161 5.8161 6.1170 6.1170 6.7232 6.7232 7.0147 7.0147 7.1475 7.1475 7.5143 7.5143 8.5650 8.5650 9.2308 9.2308 9.2918 9.2918 9.7392 9.7392 11.7727 11.7727 12.0771 12.0771 12.3332 12.3332 13.2556 13.2556 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 = 0.2500 0.3750-0.0000 ( 4959 PWs) bands (ev): -51.4695 -51.4695 -51.4695 -51.4695 -25.8062 -25.8062 -25.8053 -25.8053 -18.1316 -18.1316 -18.1280 -18.1280 -18.0941 -18.0941 -18.0913 -18.0913 -0.6293 -0.6293 -0.2747 -0.2747 1.4718 1.4718 3.7091 3.7091 5.5382 5.5382 5.8562 5.8562 6.3798 6.3798 7.1683 7.1683 7.2804 7.2804 7.9053 7.9053 8.1396 8.1396 8.5828 8.5828 9.0142 9.0142 9.2583 9.2583 11.6911 11.6911 12.2297 12.2297 12.8661 12.8661 13.0259 13.0259 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 = 0.2500 0.3750 0.1257 ( 4944 PWs) bands (ev): -51.4695 -51.4695 -51.4695 -51.4695 -25.8061 -25.8061 -25.8052 -25.8052 -18.1315 -18.1315 -18.1280 -18.1280 -18.0941 -18.0941 -18.0913 -18.0913 -0.6116 -0.6116 -0.2955 -0.2955 1.4685 1.4685 3.7003 3.7003 5.6651 5.6651 5.7865 5.7865 6.5239 6.5239 6.9744 6.9744 7.3772 7.3772 7.5894 7.5894 8.3359 8.3359 8.6460 8.6460 8.9577 8.9577 9.2458 9.2458 11.5523 11.5523 12.1013 12.1013 12.9886 12.9886 13.1669 13.1669 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 = 0.2500-0.5000 0.0000 ( 4960 PWs) bands (ev): -51.4691 -51.4691 -51.4691 -51.4691 -25.8081 -25.8081 -25.8075 -25.8075 -18.1407 -18.1407 -18.1397 -18.1397 -18.0935 -18.0935 -18.0910 -18.0910 -0.2909 -0.2909 -0.2899 -0.2899 2.4409 2.4409 2.4878 2.4878 5.3481 5.3481 5.3899 5.3899 7.0162 7.0162 7.1150 7.1150 7.6580 7.6580 7.7688 7.7688 8.1545 8.1545 8.3145 8.3145 8.7748 8.7748 8.7793 8.7793 12.0101 12.0101 12.2604 12.2604 13.0697 13.0697 13.1516 13.1516 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 = 0.2500-0.5000 0.1257 ( 4952 PWs) bands (ev): -51.4691 -51.4691 -51.4691 -51.4691 -25.8081 -25.8081 -25.8075 -25.8075 -18.1407 -18.1407 -18.1397 -18.1397 -18.0934 -18.0934 -18.0910 -18.0910 -0.2894 -0.2894 -0.2883 -0.2883 2.4264 2.4264 2.4729 2.4729 5.4217 5.4217 5.4683 5.4683 6.9537 6.9537 7.0741 7.0741 7.5919 7.5919 7.6780 7.6780 8.0312 8.0312 8.2620 8.2620 8.9869 8.9869 9.0228 9.0228 11.6049 11.6049 11.7336 11.7336 13.3371 13.3371 13.4023 13.4023 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 = 0.3750 0.3750-0.0000 ( 4955 PWs) bands (ev): -51.4686 -51.4686 -51.4686 -51.4686 -25.8108 -25.8108 -25.8101 -25.8101 -18.1256 -18.1256 -18.1238 -18.1238 -18.1217 -18.1217 -18.1189 -18.1189 -0.2958 -0.2958 -0.0876 -0.0876 2.1984 2.1984 3.9599 3.9599 5.2743 5.2743 5.8251 5.8251 6.0244 6.0244 6.5722 6.5722 6.8695 6.8695 7.1197 7.1197 7.7002 7.7002 8.2076 8.2076 8.9537 8.9537 9.0316 9.0316 12.2192 12.2192 12.4755 12.4755 12.6072 12.6072 13.2037 13.2037 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 = 0.3750 0.3750 0.1257 ( 4955 PWs) bands (ev): -51.4686 -51.4686 -51.4686 -51.4686 -25.8108 -25.8108 -25.8101 -25.8101 -18.1256 -18.1256 -18.1238 -18.1238 -18.1217 -18.1217 -18.1190 -18.1190 -0.2865 -0.2865 -0.0960 -0.0960 2.1928 2.1928 3.9609 3.9609 5.1008 5.1008 5.9883 5.9883 6.2058 6.2058 6.5547 6.5547 6.8437 6.8437 7.1072 7.1072 7.5858 7.5858 8.3579 8.3579 8.8490 8.8490 8.9985 8.9985 11.7212 11.7212 12.0564 12.0564 13.2445 13.2446 13.3790 13.3791 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 = 0.3750-0.5000 0.0000 ( 4944 PWs) bands (ev): -51.4682 -51.4682 -51.4682 -51.4682 -25.8126 -25.8126 -25.8122 -25.8122 -18.1363 -18.1363 -18.1352 -18.1352 -18.1194 -18.1194 -18.1173 -18.1173 -0.0722 -0.0722 -0.0708 -0.0708 3.1201 3.1201 3.1723 3.1723 5.6587 5.6587 5.6886 5.6886 5.9231 5.9231 5.9475 5.9475 6.7323 6.7323 6.8451 6.8451 7.9363 7.9363 8.0298 8.0298 8.8364 8.8364 8.8871 8.8871 12.3163 12.3163 12.4938 12.4938 13.1572 13.1572 13.1973 13.1973 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 = 0.3750-0.5000 0.1257 ( 4948 PWs) bands (ev): -51.4682 -51.4682 -51.4682 -51.4682 -25.8126 -25.8126 -25.8122 -25.8122 -18.1363 -18.1363 -18.1352 -18.1352 -18.1194 -18.1194 -18.1173 -18.1173 -0.0710 -0.0710 -0.0696 -0.0696 3.1127 3.1127 3.1648 3.1648 5.5279 5.5279 5.5705 5.5705 6.0893 6.0893 6.1742 6.1742 6.6801 6.6801 6.7316 6.7316 8.0608 8.0608 8.1708 8.1708 8.8072 8.8072 8.8508 8.8508 11.6256 11.6256 11.7625 11.7625 13.4489 13.4489 13.4918 13.4918 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 =-0.5000-0.5000 0.0000 ( 4916 PWs) bands (ev): -51.4678 -51.4678 -51.4678 -51.4678 -25.8142 -25.8142 -25.8142 -25.8142 -18.1403 -18.1403 -18.1403 -18.1403 -18.1224 -18.1224 -18.1224 -18.1224 0.0291 0.0291 0.0291 0.0291 3.6572 3.6572 3.6572 3.6572 5.1873 5.1873 5.1873 5.1873 5.7588 5.7588 5.7588 5.7588 6.5789 6.5789 6.5789 6.5789 7.8814 7.8814 7.8814 7.8814 8.8947 8.8947 8.8947 8.8947 12.2412 12.2412 12.2412 12.2412 13.6304 13.6304 13.6304 13.6304 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 =-0.5000-0.5000 0.1257 ( 4952 PWs) bands (ev): -51.4678 -51.4678 -51.4678 -51.4678 -25.8144 -25.8144 -25.8144 -25.8144 -18.1404 -18.1404 -18.1404 -18.1404 -18.1226 -18.1226 -18.1226 -18.1226 0.0302 0.0302 0.0302 0.0302 3.6586 3.6586 3.6586 3.6586 5.1375 5.1375 5.1375 5.1375 5.7556 5.7556 5.7556 5.7556 6.5850 6.5850 6.5850 6.5850 8.1067 8.1067 8.1067 8.1067 8.8926 8.8926 8.8926 8.8926 11.3530 11.3530 11.3530 11.3530 14.3819 14.3819 14.3820 14.3829 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 10.6448 ev ! total energy = -330.57592105 Ry Harris-Foulkes estimate = -330.57592105 Ry estimated scf accuracy < 3.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -66.98013011 Ry hartree contribution = 50.93560282 Ry xc contribution = -128.92911207 Ry ewald contribution = -185.60214904 Ry smearing contrib. (-TS) = -0.00013264 Ry convergence has been achieved in 9 iterations Writing output data file HfSiTe.save init_run : 1.61s CPU 1.68s WALL ( 1 calls) electrons : 36.04s CPU 36.66s WALL ( 1 calls) Called by init_run: wfcinit : 1.11s CPU 1.13s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 29.84s CPU 30.32s WALL ( 9 calls) sum_band : 5.10s CPU 5.18s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 1.11s CPU 1.15s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 570 calls) cegterg : 27.57s CPU 27.97s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.71s WALL ( 270 calls) addusdens : 0.66s CPU 0.67s WALL ( 9 calls) Called by *egterg: h_psi : 15.89s CPU 16.18s WALL ( 1313 calls) s_psi : 1.74s CPU 1.77s WALL ( 1313 calls) g_psi : 0.06s CPU 0.05s WALL ( 1013 calls) cdiaghg : 7.96s CPU 7.93s WALL ( 1283 calls) cegterg:over : 0.98s CPU 1.04s WALL ( 1013 calls) cegterg:upda : 0.86s CPU 0.96s WALL ( 1013 calls) cegterg:last : 0.26s CPU 0.26s WALL ( 270 calls) cdiaghg:chol : 0.43s CPU 0.47s WALL ( 1283 calls) cdiaghg:inve : 0.33s CPU 0.29s WALL ( 1283 calls) cdiaghg:para : 0.53s CPU 0.47s WALL ( 2566 calls) Called by h_psi: h_psi:vloc : 12.13s CPU 12.29s WALL ( 1313 calls) h_psi:vnl : 3.73s CPU 3.84s WALL ( 1313 calls) add_vuspsi : 2.08s CPU 2.07s WALL ( 1313 calls) General routines calbec : 2.16s CPU 2.29s WALL ( 1583 calls) fft : 0.09s CPU 0.07s WALL ( 294 calls) ffts : 0.02s CPU 0.01s WALL ( 76 calls) fftw : 13.14s CPU 13.28s WALL ( 196032 calls) interpolate : 0.04s CPU 0.03s WALL ( 76 calls) Parallel routines fft_scatter : 6.14s CPU 6.20s WALL ( 196402 calls) PWSCF : 41.72s CPU 43.71s WALL This run was terminated on: 18:57:22 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=