Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 2:50 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 34 24 7 1574 914 141 Max 35 25 8 1583 937 149 Sum 1245 877 253 56839 33261 5203 bravais-lattice index = 14 lattice parameter (alat) = 7.7479 a.u. unit-cell volume = 789.6522 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 263.0000 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)= 7.747877 celldm(2)= 1.000000 celldm(3)= 1.697805 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 1.697805 ) 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 0.588996 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 H 1.00 1.00790 H( 1.00) Sr 10.00 87.62000 Sr( 1.00) Cl 7.00 35.45300 Cl( 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 = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.1472490), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.2944979), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.1472490), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.2944979), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.1472490), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.2944979), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.1472490), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.2944979), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.1472490), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.2944979), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.1472490), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.2944979), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.1472490), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.2944979), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.1472490), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.2944979), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.1472490), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.2944979), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.1472490), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.2944979), wk = 0.0204082 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0051020 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0102041 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0051020 k( 4) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0204082 k( 5) = ( 0.0000000 0.1428571 0.2500000), wk = 0.0408163 k( 6) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0204082 k( 7) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0204082 k( 8) = ( 0.0000000 0.2857143 0.2500000), wk = 0.0408163 k( 9) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0204082 k( 10) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0204082 k( 11) = ( 0.0000000 0.4285714 0.2500000), wk = 0.0408163 k( 12) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0204082 k( 13) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0204082 k( 14) = ( 0.1428571 0.1428571 0.2500000), wk = 0.0408163 k( 15) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0204082 k( 16) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0408163 k( 17) = ( 0.1428571 0.2857143 0.2500000), wk = 0.0816327 k( 18) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0408163 k( 19) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0408163 k( 20) = ( 0.1428571 0.4285714 0.2500000), wk = 0.0816327 k( 21) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0408163 k( 22) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0204082 k( 23) = ( 0.2857143 0.2857143 0.2500000), wk = 0.0408163 k( 24) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0204082 k( 25) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0408163 k( 26) = ( 0.2857143 0.4285714 0.2500000), wk = 0.0816327 k( 27) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0408163 k( 28) = ( 0.4285714 0.4285714 0.0000000), wk = 0.0204082 k( 29) = ( 0.4285714 0.4285714 0.2500000), wk = 0.0408163 k( 30) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0204082 Dense grid: 56839 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 33261 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 240, 44) NL pseudopotentials 0.26 Mb ( 120, 140) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1578) G-vector shells 0.01 Mb ( 778) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.64 Mb ( 240, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.19 Mb ( 140, 2, 44) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 35.98477, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 3.2 secs per-process dynamical memory: 39.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.90E-04, avg # of iterations = 3.0 total cpu time spent up to now is 9.1 secs total energy = -212.56778646 Ry Harris-Foulkes estimate = -212.73298344 Ry estimated scf accuracy < 0.28927265 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.04E-04, avg # of iterations = 3.9 total cpu time spent up to now is 12.2 secs total energy = -212.62023317 Ry Harris-Foulkes estimate = -212.66536797 Ry estimated scf accuracy < 0.07226572 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.01E-04, avg # of iterations = 5.1 total cpu time spent up to now is 15.7 secs total energy = -212.64193391 Ry Harris-Foulkes estimate = -212.64658506 Ry estimated scf accuracy < 0.00973643 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-05, avg # of iterations = 4.2 total cpu time spent up to now is 18.7 secs total energy = -212.64430343 Ry Harris-Foulkes estimate = -212.64425371 Ry estimated scf accuracy < 0.00030083 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.36E-07, avg # of iterations = 5.8 total cpu time spent up to now is 22.4 secs total energy = -212.64440334 Ry Harris-Foulkes estimate = -212.64439852 Ry estimated scf accuracy < 0.00002949 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-08, avg # of iterations = 2.1 total cpu time spent up to now is 24.8 secs total energy = -212.64441036 Ry Harris-Foulkes estimate = -212.64441010 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.93E-09, avg # of iterations = 2.8 total cpu time spent up to now is 27.7 secs total energy = -212.64441080 Ry Harris-Foulkes estimate = -212.64441080 Ry estimated scf accuracy < 0.00000007 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-10, avg # of iterations = 2.0 total cpu time spent up to now is 30.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4169 PWs) bands (ev): -28.0507 -28.0507 -28.0253 -28.0253 -10.9272 -10.9272 -10.7736 -10.7736 -9.9509 -9.9509 -9.6877 -9.6877 -9.6582 -9.6582 -9.6017 -9.6017 -8.9889 -8.9889 -8.7830 -8.7830 1.6813 1.6813 2.6695 2.6695 2.7623 2.7623 3.0069 3.0069 3.3076 3.3076 3.3899 3.3899 3.8963 3.8963 4.8722 4.8722 9.4760 9.4761 10.2932 10.2932 10.6638 10.6639 10.7048 10.7049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1472 ( 4188 PWs) bands (ev): -28.0501 -28.0501 -28.0259 -28.0259 -10.9099 -10.9099 -10.7982 -10.7982 -9.9330 -9.9330 -9.7216 -9.7216 -9.6843 -9.6843 -9.6051 -9.6051 -8.9191 -8.9191 -8.7840 -8.7840 1.7058 1.7058 2.4620 2.4620 2.6653 2.6653 2.7514 2.7514 3.3028 3.3028 3.3996 3.3996 4.4926 4.4926 4.8863 4.8863 9.1805 9.1805 9.9342 9.9343 10.7674 10.7676 10.8066 10.8067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2945 ( 4148 PWs) bands (ev): -28.0494 -28.0494 -28.0266 -28.0266 -10.8760 -10.8760 -10.8395 -10.8395 -9.9015 -9.9015 -9.7919 -9.7919 -9.6806 -9.6806 -9.6089 -9.6089 -8.8324 -8.8324 -8.8086 -8.8086 1.8310 1.8310 2.0146 2.0146 2.6530 2.6530 2.7407 2.7407 3.3099 3.3099 3.4089 3.4089 4.9007 4.9007 4.9008 4.9008 8.9685 8.9685 9.6020 9.6020 10.8847 10.8849 10.9232 10.9233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 4169 PWs) bands (ev): -28.0476 -28.0476 -28.0246 -28.0246 -10.9355 -10.9355 -10.7979 -10.7979 -9.9814 -9.9814 -9.7512 -9.7512 -9.6998 -9.6998 -9.6203 -9.6203 -8.8783 -8.8783 -8.7047 -8.7047 1.7889 1.7889 2.3855 2.3855 2.7118 2.7118 2.8651 2.8651 3.1817 3.1817 3.2768 3.2768 4.2472 4.2472 4.8866 4.8866 9.7615 9.7615 10.0281 10.0281 10.3079 10.3079 10.5107 10.5107 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1472 ( 4167 PWs) bands (ev): -28.0470 -28.0470 -28.0252 -28.0252 -10.9247 -10.9247 -10.8180 -10.8180 -9.9771 -9.9771 -9.7547 -9.7547 -9.7141 -9.7141 -9.6308 -9.6308 -8.8330 -8.8330 -8.7012 -8.7012 1.7288 1.7288 2.2406 2.2406 2.6910 2.6910 2.8271 2.8271 3.1189 3.1189 3.2797 3.2797 4.5727 4.5727 4.9133 4.9133 9.5028 9.5028 10.0582 10.0582 10.4406 10.4406 10.6306 10.6306 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.2945 ( 4154 PWs) bands (ev): -28.0464 -28.0464 -28.0258 -28.0258 -10.9070 -10.9070 -10.8449 -10.8449 -9.9705 -9.9705 -9.7843 -9.7843 -9.6909 -9.6909 -9.6526 -9.6526 -8.7859 -8.7859 -8.7019 -8.7019 1.6829 1.6829 2.0698 2.0698 2.6771 2.6771 2.8284 2.8284 3.0846 3.0846 3.2872 3.2872 4.8454 4.8454 4.9284 4.9284 9.3297 9.3297 9.9458 9.9458 10.7049 10.7049 10.7793 10.7793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 4165 PWs) bands (ev): -28.0398 -28.0398 -28.0239 -28.0239 -10.9584 -10.9584 -10.8650 -10.8650 -10.0473 -10.0473 -9.8619 -9.8619 -9.7493 -9.7493 -9.6238 -9.6238 -8.6838 -8.6838 -8.5728 -8.5728 1.9705 1.9705 2.0898 2.0898 2.2601 2.2601 2.7070 2.7070 3.0569 3.0569 3.2234 3.2234 4.5895 4.5895 4.8641 4.8641 9.9598 9.9598 10.2648 10.2648 10.3534 10.3534 10.4050 10.4050 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1472 ( 4164 PWs) bands (ev): -28.0394 -28.0394 -28.0243 -28.0243 -10.9595 -10.9595 -10.8777 -10.8777 -10.0501 -10.0501 -9.8734 -9.8734 -9.7284 -9.7284 -9.6248 -9.6248 -8.6704 -8.6704 -8.5640 -8.5640 1.6281 1.6281 2.1312 2.1312 2.4919 2.4919 2.6957 2.6957 3.0618 3.0618 3.1621 3.1621 4.6206 4.6206 4.9129 4.9129 10.1427 10.1427 10.2651 10.2651 10.5719 10.5719 10.6527 10.6527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.2945 ( 4170 PWs) bands (ev): -28.0389 -28.0389 -28.0247 -28.0247 -10.9597 -10.9597 -10.8913 -10.8913 -10.0517 -10.0517 -9.8868 -9.8868 -9.6973 -9.6973 -9.6354 -9.6354 -8.6569 -8.6569 -8.5550 -8.5550 1.4616 1.4616 2.0456 2.0456 2.6730 2.6730 2.7506 2.7506 3.0119 3.0119 3.0869 3.0869 4.7192 4.7192 4.8966 4.8966 10.2480 10.2480 10.3713 10.3713 10.8106 10.8106 11.0649 11.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 4158 PWs) bands (ev): -28.0312 -28.0312 -28.0255 -28.0255 -10.9721 -10.9721 -10.9396 -10.9396 -10.0531 -10.0531 -9.9859 -9.9859 -9.7036 -9.7036 -9.6543 -9.6543 -8.5425 -8.5425 -8.5043 -8.5043 1.7571 1.7571 1.8519 1.8519 2.5124 2.5124 2.7487 2.7487 2.8571 2.8571 2.9622 2.9622 4.7558 4.7558 4.8151 4.8151 10.2570 10.2570 10.3987 10.3987 10.6598 10.6598 10.7537 10.7538 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1472 ( 4166 PWs) bands (ev): -28.0311 -28.0311 -28.0257 -28.0257 -10.9798 -10.9798 -10.9492 -10.9492 -10.0565 -10.0565 -9.9926 -9.9926 -9.6832 -9.6832 -9.6427 -9.6427 -8.5404 -8.5404 -8.4984 -8.4984 1.5637 1.5637 1.7681 1.7681 2.6868 2.6868 2.7539 2.7539 2.8633 2.8633 3.0332 3.0332 4.6784 4.6784 4.8097 4.8097 10.4634 10.4634 10.5817 10.5817 10.8691 10.8691 10.9876 10.9876 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.2945 ( 4170 PWs) bands (ev): -28.0309 -28.0309 -28.0258 -28.0258 -10.9874 -10.9874 -10.9586 -10.9586 -10.0592 -10.0592 -9.9990 -9.9990 -9.6601 -9.6601 -9.6352 -9.6352 -8.5379 -8.5379 -8.4927 -8.4927 1.4298 1.4298 1.6781 1.6781 2.7224 2.7224 2.8524 2.8524 2.8960 2.8960 3.0647 3.0647 4.6579 4.6579 4.7574 4.7574 10.5800 10.5800 10.7016 10.7016 11.1998 11.1999 11.3110 11.3110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 4184 PWs) bands (ev): -28.0446 -28.0446 -28.0239 -28.0239 -10.9395 -10.9395 -10.8183 -10.8183 -9.9844 -9.9844 -9.7940 -9.7940 -9.7415 -9.7415 -9.6322 -9.6322 -8.8137 -8.8137 -8.6591 -8.6591 1.8939 1.8939 2.3891 2.3891 2.5099 2.5099 2.6042 2.6042 3.2078 3.2078 3.2799 3.2799 4.3575 4.3575 4.8680 4.8680 10.0668 10.0668 10.0815 10.0815 10.3313 10.3313 10.3856 10.3856 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1472 ( 4152 PWs) bands (ev): -28.0440 -28.0440 -28.0244 -28.0244 -10.9324 -10.9324 -10.8355 -10.8355 -9.9897 -9.9897 -9.7795 -9.7795 -9.7583 -9.7583 -9.6380 -9.6380 -8.7803 -8.7803 -8.6540 -8.6540 1.7818 1.7818 2.2196 2.2196 2.4990 2.4990 2.7685 2.7685 3.1106 3.1106 3.2307 3.2307 4.6025 4.6025 4.9000 4.9000 9.8321 9.8321 10.2672 10.2672 10.3896 10.3896 10.5675 10.5675 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.2945 ( 4156 PWs) bands (ev): -28.0435 -28.0435 -28.0250 -28.0250 -10.9211 -10.9211 -10.8569 -10.8569 -9.9925 -9.9925 -9.8037 -9.8037 -9.7279 -9.7279 -9.6537 -9.6537 -8.7464 -8.7464 -8.6503 -8.6503 1.6854 1.6854 2.0902 2.0902 2.4959 2.4959 2.9244 2.9244 2.9713 2.9713 3.2146 3.2146 4.8018 4.8018 4.9319 4.9319 9.6773 9.6773 10.3072 10.3072 10.6341 10.6341 10.7627 10.7627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 4166 PWs) bands (ev): -28.0372 -28.0372 -28.0228 -28.0228 -10.9526 -10.9526 -10.8731 -10.8731 -10.0155 -10.0155 -9.8678 -9.8678 -9.7818 -9.7818 -9.6456 -9.6456 -8.6902 -8.6902 -8.5857 -8.5857 2.0615 2.0615 2.1333 2.1333 2.2179 2.2179 2.5629 2.5629 3.0689 3.0689 3.2059 3.2059 4.5372 4.5372 4.7980 4.7980 10.0365 10.0365 10.3904 10.3904 10.5703 10.5703 10.6894 10.6894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1472 ( 4167 PWs) bands (ev): -28.0368 -28.0368 -28.0232 -28.0232 -10.9533 -10.9533 -10.8848 -10.8848 -10.0271 -10.0271 -9.8767 -9.8767 -9.7590 -9.7590 -9.6440 -9.6440 -8.6744 -8.6744 -8.5793 -8.5793 1.7662 1.7662 2.0632 2.0632 2.4246 2.4246 2.6347 2.6347 3.0479 3.0479 3.1475 3.1475 4.6088 4.6088 4.8464 4.8464 10.3107 10.3107 10.5248 10.5248 10.6616 10.6616 10.9315 10.9315 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.2945 ( 4166 PWs) bands (ev): -28.0364 -28.0364 -28.0236 -28.0236 -10.9530 -10.9530 -10.8974 -10.8974 -10.0359 -10.0359 -9.8894 -9.8894 -9.7290 -9.7290 -9.6487 -9.6487 -8.6585 -8.6585 -8.5727 -8.5727 1.6103 1.6103 1.9914 1.9914 2.4641 2.4641 2.7548 2.7548 3.0328 3.0328 3.0703 3.0703 4.7004 4.7004 4.8697 4.8697 10.5618 10.5618 10.6608 10.6608 10.7712 10.7712 11.3224 11.3225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 4158 PWs) bands (ev): -28.0291 -28.0291 -28.0240 -28.0240 -10.9603 -10.9603 -10.9331 -10.9331 -10.0210 -10.0210 -9.9668 -9.9668 -9.7278 -9.7278 -9.6750 -9.6750 -8.5941 -8.5941 -8.5573 -8.5573 1.8356 1.8356 1.8689 1.8689 2.5631 2.5631 2.7013 2.7013 2.8658 2.8658 2.9639 2.9639 4.6467 4.6467 4.7130 4.7130 10.1756 10.1756 10.2722 10.2722 11.0012 11.0012 11.1916 11.1917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1472 ( 4168 PWs) bands (ev): -28.0290 -28.0290 -28.0242 -28.0242 -10.9664 -10.9664 -10.9414 -10.9414 -10.0303 -10.0303 -9.9747 -9.9747 -9.7075 -9.7075 -9.6631 -9.6631 -8.5873 -8.5873 -8.5517 -8.5517 1.6783 1.6783 1.7904 1.7904 2.6130 2.6130 2.7818 2.7818 2.8441 2.8441 3.0132 3.0132 4.6291 4.6291 4.7319 4.7319 10.5202 10.5202 10.5822 10.5822 11.0450 11.0450 11.1580 11.1581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.2945 ( 4176 PWs) bands (ev): -28.0289 -28.0289 -28.0243 -28.0243 -10.9724 -10.9724 -10.9497 -10.9497 -10.0389 -10.0389 -9.9811 -9.9811 -9.6887 -9.6887 -9.6523 -9.6523 -8.5804 -8.5804 -8.5459 -8.5459 1.5605 1.5605 1.7098 1.7098 2.6253 2.6253 2.8293 2.8293 2.8886 2.8886 3.0225 3.0225 4.6450 4.6450 4.7294 4.7294 10.8115 10.8115 10.9201 10.9201 11.0688 11.0688 11.3687 11.3688 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 4148 PWs) bands (ev): -28.0308 -28.0308 -28.0209 -28.0209 -10.9439 -10.9439 -10.8965 -10.8965 -9.9535 -9.9535 -9.8842 -9.8842 -9.8238 -9.8238 -9.6807 -9.6807 -8.7100 -8.7100 -8.6308 -8.6308 1.9567 1.9567 2.1472 2.1472 2.4072 2.4072 2.4696 2.4696 3.0307 3.0307 3.1176 3.1176 4.4519 4.4519 4.6695 4.6695 10.0635 10.0635 10.1076 10.1076 11.3190 11.3190 11.3382 11.3387 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1472 ( 4161 PWs) bands (ev): -28.0306 -28.0306 -28.0212 -28.0212 -10.9447 -10.9447 -10.9055 -10.9055 -9.9845 -9.9845 -9.8903 -9.8903 -9.7915 -9.7915 -9.6760 -9.6760 -8.6911 -8.6911 -8.6264 -8.6264 1.9070 1.9070 2.1055 2.1055 2.1496 2.1496 2.6985 2.6985 3.0080 3.0080 3.0662 3.0662 4.5483 4.5483 4.7241 4.7241 10.2978 10.2978 10.6024 10.6024 11.4134 11.4134 11.4713 11.4713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.2945 ( 4156 PWs) bands (ev): -28.0303 -28.0303 -28.0214 -28.0214 -10.9445 -10.9445 -10.9154 -10.9154 -10.0052 -10.0052 -9.9003 -9.9003 -9.7639 -9.7639 -9.6730 -9.6730 -8.6715 -8.6715 -8.6227 -8.6227 1.8554 1.8554 1.9630 1.9630 2.1423 2.1423 2.7715 2.7715 2.9896 2.9896 3.0284 3.0284 4.6392 4.6392 4.7783 4.7783 10.7382 10.7382 11.3290 11.3290 11.3792 11.3792 11.4292 11.4292 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 4149 PWs) bands (ev): -28.0243 -28.0243 -28.0208 -28.0208 -10.9388 -10.9388 -10.9239 -10.9239 -9.9367 -9.9367 -9.9145 -9.9145 -9.7713 -9.7713 -9.7114 -9.7114 -8.7228 -8.7228 -8.6924 -8.6924 1.8650 1.8650 1.9456 1.9456 2.6490 2.6490 2.7262 2.7262 2.8856 2.8856 2.9560 2.9560 4.4532 4.4532 4.5480 4.5480 9.9737 9.9737 10.0491 10.0491 11.8483 11.8483 12.0411 12.0411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1472 ( 4156 PWs) bands (ev): -28.0242 -28.0242 -28.0209 -28.0209 -10.9417 -10.9417 -10.9293 -10.9293 -9.9609 -9.9609 -9.9204 -9.9204 -9.7543 -9.7543 -9.7019 -9.7019 -8.7064 -8.7064 -8.6835 -8.6835 1.8146 1.8146 1.8920 1.8920 2.5187 2.5187 2.7823 2.7823 2.8771 2.8771 2.9611 2.9611 4.5216 4.5216 4.6006 4.6006 10.3317 10.3317 10.5023 10.5023 11.6580 11.6580 11.7968 11.7968 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.2945 ( 4156 PWs) bands (ev): -28.0241 -28.0241 -28.0210 -28.0210 -10.9446 -10.9446 -10.9348 -10.9348 -9.9819 -9.9819 -9.9231 -9.9231 -9.7473 -9.7473 -9.6887 -9.6887 -8.6895 -8.6895 -8.6752 -8.6752 1.7635 1.7635 1.8359 1.8359 2.4591 2.4591 2.7590 2.7590 2.9003 2.9003 2.9489 2.9489 4.5933 4.5933 4.6539 4.6539 10.8788 10.8788 11.0484 11.0484 11.3299 11.3299 11.6483 11.6483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 4132 PWs) bands (ev): -28.0200 -28.0200 -28.0187 -28.0187 -10.9268 -10.9268 -10.9227 -10.9227 -9.8749 -9.8749 -9.8651 -9.8651 -9.7633 -9.7633 -9.7279 -9.7279 -8.8416 -8.8416 -8.8282 -8.8282 1.8761 1.8761 1.9320 1.9320 2.7117 2.7117 2.7613 2.7613 2.9040 2.9040 2.9609 2.9609 4.4092 4.4092 4.4685 4.4685 9.7372 9.7372 9.7953 9.7953 12.7015 12.7018 12.8120 12.8120 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1472 ( 4147 PWs) bands (ev): -28.0199 -28.0199 -28.0187 -28.0187 -10.9285 -10.9285 -10.9252 -10.9252 -9.8937 -9.8937 -9.8623 -9.8623 -9.7695 -9.7695 -9.7295 -9.7295 -8.8188 -8.8188 -8.8096 -8.8096 1.8538 1.8538 1.9249 1.9249 2.5949 2.5949 2.7121 2.7121 2.9025 2.9025 2.9434 2.9434 4.4788 4.4788 4.5212 4.5212 10.1678 10.1678 10.2629 10.2629 12.1404 12.1404 12.5167 12.5167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.2945 ( 4156 PWs) bands (ev): -28.0199 -28.0199 -28.0188 -28.0188 -10.9303 -10.9303 -10.9275 -10.9275 -9.9128 -9.9128 -9.8506 -9.8506 -9.7901 -9.7901 -9.7244 -9.7244 -8.7965 -8.7965 -8.7913 -8.7913 1.8301 1.8301 1.9179 1.9179 2.5005 2.5005 2.6546 2.6546 2.8943 2.8943 2.9292 2.9292 4.5470 4.5470 4.5741 4.5741 10.7933 10.7933 10.8656 10.8657 11.8455 11.8455 12.2092 12.2092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.7246 ev ! total energy = -212.64441082 Ry Harris-Foulkes estimate = -212.64441081 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -32.80663798 Ry hartree contribution = 29.60721690 Ry xc contribution = -60.08164472 Ry ewald contribution = -149.36334502 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file SrHCl.save init_run : 0.99s CPU 1.17s WALL ( 1 calls) electrons : 25.90s CPU 27.16s WALL ( 1 calls) Called by init_run: wfcinit : 0.71s CPU 0.77s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 21.62s CPU 22.62s WALL ( 9 calls) sum_band : 3.66s CPU 3.70s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.02s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.03s CPU 0.02s WALL ( 9 calls) newd : 0.64s CPU 0.65s WALL ( 9 calls) mix_rho : 0.00s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.06s WALL ( 570 calls) cegterg : 20.30s CPU 20.70s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.11s CPU 1.11s WALL ( 270 calls) addusdens : 0.40s CPU 0.40s WALL ( 9 calls) Called by *egterg: h_psi : 11.90s CPU 12.10s WALL ( 1383 calls) s_psi : 0.84s CPU 0.89s WALL ( 1383 calls) g_psi : 0.04s CPU 0.03s WALL ( 1083 calls) cdiaghg : 6.24s CPU 6.42s WALL ( 1323 calls) cegterg:over : 0.59s CPU 0.58s WALL ( 1083 calls) cegterg:upda : 0.58s CPU 0.57s WALL ( 1083 calls) cegterg:last : 0.20s CPU 0.18s WALL ( 271 calls) cdiaghg:chol : 0.39s CPU 0.37s WALL ( 1323 calls) cdiaghg:inve : 0.20s CPU 0.20s WALL ( 1323 calls) cdiaghg:para : 0.31s CPU 0.37s WALL ( 2646 calls) Called by h_psi: h_psi:vloc : 9.77s CPU 9.99s WALL ( 1383 calls) h_psi:vnl : 2.08s CPU 2.07s WALL ( 1383 calls) add_vuspsi : 1.16s CPU 1.04s WALL ( 1383 calls) General routines calbec : 1.27s CPU 1.31s WALL ( 1653 calls) fft : 0.06s CPU 0.06s WALL ( 273 calls) ffts : 0.00s CPU 0.01s WALL ( 72 calls) fftw : 10.85s CPU 11.12s WALL ( 159172 calls) interpolate : 0.00s CPU 0.02s WALL ( 72 calls) Parallel routines fft_scatter : 4.61s CPU 4.60s WALL ( 159517 calls) PWSCF : 29.81s CPU 33.80s WALL This run was terminated on: 17: 3:24 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=