Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:58:41 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 5 1326 810 121 Max 29 21 6 1333 839 136 Sum 1039 745 211 47871 29771 4719 bravais-lattice index = 14 lattice parameter (alat) = 7.3958 a.u. unit-cell volume = 623.9645 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 274.0000 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)= 7.395821 celldm(2)= 1.000000 celldm(3)= 1.781026 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.781026 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.561474 ) 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 Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef 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 1169 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) Br 7.00 79.90400 Br( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1403686), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.2807371), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1403686), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.2807371), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1403686), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.2807371), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1403686), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.2807371), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1403686), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.2807371), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1403686), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.2807371), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1403686), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.2807371), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1403686), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.2807371), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1403686), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.2807371), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1403686), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.2807371), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1403686), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1403686), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1403686), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1403686), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1403686), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 47871 G-vectors FFT dimensions: ( 40, 40, 72) Smooth grid: 29771 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 220, 38) NL pseudopotentials 0.15 Mb ( 110, 88) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 1331) G-vector shells 0.00 Mb ( 631) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.51 Mb ( 220, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.10 Mb ( 88, 2, 38) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 29.99024, renormalised to 30.00000 Starting wfc are 46 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 27.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.1 total cpu time spent up to now is 8.1 secs total energy = -183.75927616 Ry Harris-Foulkes estimate = -183.97787178 Ry estimated scf accuracy < 0.35081407 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-03, avg # of iterations = 5.7 total cpu time spent up to now is 11.3 secs total energy = -183.85226481 Ry Harris-Foulkes estimate = -183.91516108 Ry estimated scf accuracy < 0.10285026 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.43E-04, avg # of iterations = 4.9 total cpu time spent up to now is 14.0 secs total energy = -183.88362225 Ry Harris-Foulkes estimate = -183.88563544 Ry estimated scf accuracy < 0.00469508 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.57E-05, avg # of iterations = 9.2 total cpu time spent up to now is 18.2 secs total energy = -183.88624361 Ry Harris-Foulkes estimate = -183.88640669 Ry estimated scf accuracy < 0.00052708 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.76E-06, avg # of iterations = 8.8 total cpu time spent up to now is 21.4 secs total energy = -183.88629032 Ry Harris-Foulkes estimate = -183.88629919 Ry estimated scf accuracy < 0.00006303 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-07, avg # of iterations = 5.1 total cpu time spent up to now is 24.8 secs total energy = -183.88634561 Ry Harris-Foulkes estimate = -183.88636569 Ry estimated scf accuracy < 0.00004220 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.41E-07, avg # of iterations = 1.6 total cpu time spent up to now is 26.6 secs total energy = -183.88634274 Ry Harris-Foulkes estimate = -183.88634820 Ry estimated scf accuracy < 0.00000888 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-08, avg # of iterations = 4.6 total cpu time spent up to now is 29.7 secs total energy = -183.88635069 Ry Harris-Foulkes estimate = -183.88635245 Ry estimated scf accuracy < 0.00000433 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-08, avg # of iterations = 1.1 total cpu time spent up to now is 31.4 secs total energy = -183.88634984 Ry Harris-Foulkes estimate = -183.88635085 Ry estimated scf accuracy < 0.00000143 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.76E-09, avg # of iterations = 4.7 total cpu time spent up to now is 34.5 secs total energy = -183.88635089 Ry Harris-Foulkes estimate = -183.88635126 Ry estimated scf accuracy < 0.00000100 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-09, avg # of iterations = 1.6 total cpu time spent up to now is 36.3 secs total energy = -183.88635076 Ry Harris-Foulkes estimate = -183.88635092 Ry estimated scf accuracy < 0.00000034 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.15E-09, avg # of iterations = 4.6 total cpu time spent up to now is 38.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3719 PWs) bands (ev): -34.1249 -34.1249 -34.0920 -34.0920 -15.4458 -15.4458 -15.3051 -15.3051 -15.0726 -15.0726 -14.9433 -14.9433 -14.9417 -14.9417 -14.8986 -14.8986 -9.7379 -9.7379 0.8009 0.8009 1.1042 1.1042 3.0481 3.0481 3.3972 3.3972 4.2040 4.2040 7.2722 7.2722 9.4474 9.4475 9.5296 9.5297 9.5345 9.5347 9.6873 9.6879 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1404 ( 3732 PWs) bands (ev): -34.1247 -34.1247 -34.0923 -34.0923 -15.4376 -15.4376 -15.3111 -15.3111 -15.0677 -15.0677 -14.9507 -14.9507 -14.9432 -14.9432 -14.8986 -14.8986 -9.7328 -9.7328 0.2851 0.2851 1.8923 1.8923 3.0493 3.0493 3.3930 3.3930 3.8876 3.8876 7.3636 7.3636 9.2868 9.2868 9.4607 9.4607 9.4690 9.4690 9.8232 9.8233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.2807 ( 3702 PWs) bands (ev): -34.1244 -34.1244 -34.0925 -34.0925 -15.4282 -15.4282 -15.3179 -15.3179 -15.0618 -15.0618 -14.9603 -14.9603 -14.9431 -14.9431 -14.8987 -14.8987 -9.7277 -9.7277 0.0557 0.0557 2.6219 2.6219 3.1314 3.1314 3.2625 3.2625 3.3888 3.3888 7.4826 7.4826 8.9664 8.9664 9.3838 9.3838 9.3925 9.3925 10.0709 10.0710 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3727 PWs) bands (ev): -34.1222 -34.1222 -34.0916 -34.0916 -15.4425 -15.4425 -15.3170 -15.3170 -15.0751 -15.0751 -14.9680 -14.9680 -14.9357 -14.9357 -14.9106 -14.9106 -9.6968 -9.6968 0.9458 0.9458 1.2203 1.2203 2.7893 2.7893 3.2170 3.2170 4.1172 4.1172 6.7053 6.7053 9.5754 9.5754 9.6170 9.6170 9.7185 9.7185 9.8656 9.8657 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1404 ( 3747 PWs) bands (ev): -34.1220 -34.1220 -34.0918 -34.0918 -15.4356 -15.4356 -15.3224 -15.3224 -15.0704 -15.0704 -14.9734 -14.9734 -14.9382 -14.9382 -14.9105 -14.9105 -9.6928 -9.6928 0.4611 0.4611 1.9326 1.9326 2.8018 2.8018 3.2123 3.2123 3.8867 3.8867 6.6693 6.6693 9.3646 9.3646 9.5777 9.5777 9.7136 9.7136 9.9714 9.9715 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2807 ( 3748 PWs) bands (ev): -34.1218 -34.1218 -34.0920 -34.0920 -15.4281 -15.4281 -15.3285 -15.3285 -15.0650 -15.0650 -14.9799 -14.9799 -14.9400 -14.9400 -14.9100 -14.9100 -9.6892 -9.6892 0.2492 0.2492 2.5155 2.5155 2.8164 2.8164 3.1936 3.1936 3.5172 3.5172 6.6623 6.6623 9.1215 9.1215 9.5424 9.5424 9.7513 9.7514 10.1428 10.1434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3722 PWs) bands (ev): -34.1154 -34.1154 -34.0910 -34.0910 -15.4362 -15.4362 -15.3485 -15.3485 -15.0793 -15.0793 -15.0035 -15.0035 -14.9554 -14.9554 -14.9256 -14.9256 -9.5961 -9.5961 1.2146 1.2146 1.5135 1.5135 2.2864 2.2864 2.9946 2.9946 3.9165 3.9165 5.6414 5.6414 9.7112 9.7112 9.7363 9.7363 9.8534 9.8534 10.0680 10.0681 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1404 ( 3720 PWs) bands (ev): -34.1152 -34.1152 -34.0912 -34.0912 -15.4320 -15.4320 -15.3523 -15.3523 -15.0749 -15.0749 -15.0086 -15.0086 -14.9544 -14.9544 -14.9268 -14.9268 -9.5940 -9.5940 0.9089 0.9089 1.7444 1.7444 2.5235 2.5235 3.0025 3.0025 3.8462 3.8462 5.5230 5.5230 9.2683 9.2683 9.8465 9.8465 9.8657 9.8657 10.5331 10.5335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2807 ( 3738 PWs) bands (ev): -34.1151 -34.1151 -34.0913 -34.0913 -15.4291 -15.4291 -15.3564 -15.3564 -15.0718 -15.0718 -15.0122 -15.0122 -14.9533 -14.9533 -14.9265 -14.9265 -9.5934 -9.5934 0.7739 0.7739 1.8684 1.8684 2.6898 2.6898 3.0224 3.0224 3.7193 3.7193 5.5251 5.5251 8.9162 8.9162 9.4741 9.4742 9.7794 9.7795 10.4055 10.4060 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3708 PWs) bands (ev): -34.1075 -34.1075 -34.0915 -34.0915 -15.4311 -15.4311 -15.3857 -15.3857 -15.0785 -15.0785 -15.0370 -15.0370 -14.9776 -14.9776 -14.9359 -14.9359 -9.4928 -9.4928 1.0543 1.0543 1.8109 1.8109 2.5336 2.5336 2.8317 2.8317 3.6969 3.6969 4.6494 4.6494 9.5260 9.5260 9.8778 9.8778 9.9190 9.9190 10.3099 10.3099 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1404 ( 3726 PWs) bands (ev): -34.1074 -34.1074 -34.0916 -34.0916 -15.4297 -15.4297 -15.3878 -15.3878 -15.0752 -15.0752 -15.0408 -15.0408 -14.9762 -14.9762 -14.9363 -14.9363 -9.4922 -9.4922 1.0885 1.0885 1.6179 1.6179 2.7020 2.7020 2.8846 2.8846 3.7808 3.7808 4.5257 4.5257 9.2808 9.2808 9.7325 9.7325 9.9061 9.9061 10.5601 10.5601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2807 ( 3732 PWs) bands (ev): -34.1073 -34.1073 -34.0917 -34.0917 -15.4308 -15.4308 -15.3891 -15.3891 -15.0762 -15.0762 -15.0399 -15.0399 -14.9742 -14.9742 -14.9355 -14.9355 -9.4934 -9.4934 1.1952 1.1952 1.4953 1.4953 2.7106 2.7106 2.8974 2.8974 3.7016 3.7016 4.6960 4.6960 8.9685 8.9685 9.1190 9.1190 9.7266 9.7266 10.6407 10.6408 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3734 PWs) bands (ev): -34.1033 -34.1033 -34.0925 -34.0925 -15.4261 -15.4261 -15.4063 -15.4063 -15.0730 -15.0730 -15.0547 -15.0547 -14.9847 -14.9847 -14.9410 -14.9410 -9.4492 -9.4492 0.8860 0.8860 1.9245 1.9245 2.7575 2.7575 3.1246 3.1246 3.4117 3.4117 4.1424 4.1424 9.4154 9.4154 9.9310 9.9311 9.9933 9.9933 10.2114 10.2115 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1404 ( 3722 PWs) bands (ev): -34.1033 -34.1033 -34.0926 -34.0926 -15.4281 -15.4281 -15.4060 -15.4060 -15.0748 -15.0748 -15.0531 -15.0531 -14.9834 -14.9834 -14.9401 -14.9401 -9.4499 -9.4499 0.9336 0.9336 1.8659 1.8659 2.7540 2.7540 3.1964 3.1964 3.2414 3.2414 4.3198 4.3198 9.1038 9.1038 9.6244 9.6244 9.8057 9.8057 10.3854 10.3854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.2807 ( 3716 PWs) bands (ev): -34.1032 -34.1032 -34.0927 -34.0927 -15.4298 -15.4298 -15.4059 -15.4059 -15.0762 -15.0762 -15.0518 -15.0518 -14.9819 -14.9819 -14.9393 -14.9393 -9.4506 -9.4506 0.9850 0.9850 1.8156 1.8156 2.7553 2.7553 3.0332 3.0332 3.3272 3.3272 4.4693 4.4693 8.8102 8.8102 9.3324 9.3324 9.6723 9.6723 10.7942 10.7942 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3727 PWs) bands (ev): -34.1175 -34.1175 -34.0911 -34.0911 -15.4377 -15.4377 -15.3385 -15.3385 -15.0785 -15.0785 -14.9938 -14.9938 -14.9473 -14.9473 -14.9238 -14.9238 -9.6259 -9.6259 1.1678 1.1678 1.4241 1.4241 2.4151 2.4151 2.9967 2.9967 3.9801 3.9801 5.9450 5.9450 9.6484 9.6484 9.7486 9.7487 9.8385 9.8385 9.9035 9.9036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1404 ( 3725 PWs) bands (ev): -34.1173 -34.1173 -34.0913 -34.0913 -15.4333 -15.4333 -15.3428 -15.3428 -15.0745 -15.0745 -14.9983 -14.9983 -14.9471 -14.9471 -14.9241 -14.9241 -9.6239 -9.6239 0.7880 0.7880 1.8876 1.8876 2.5037 2.5037 3.0028 3.0028 3.8592 3.8592 5.8869 5.8869 9.1505 9.1505 9.8125 9.8125 9.8972 9.8972 10.0228 10.0229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.2807 ( 3746 PWs) bands (ev): -34.1171 -34.1171 -34.0915 -34.0915 -15.4285 -15.4285 -15.3475 -15.3475 -15.0701 -15.0701 -15.0034 -15.0034 -14.9468 -14.9468 -14.9246 -14.9246 -9.6219 -9.6219 0.6090 0.6090 2.1010 2.1010 2.6914 2.6914 3.0223 3.0223 3.6754 3.6754 5.8266 5.8266 8.8719 8.8719 9.8773 9.8775 9.9179 9.9184 10.0800 10.2147 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3719 PWs) bands (ev): -34.1100 -34.1100 -34.0911 -34.0911 -15.4325 -15.4325 -15.3720 -15.3720 -15.0811 -15.0811 -15.0244 -15.0244 -14.9715 -14.9715 -14.9363 -14.9363 -9.5237 -9.5237 1.2203 1.2203 1.7257 1.7257 2.3605 2.3605 2.7125 2.7125 3.8075 3.8075 5.0149 5.0149 9.5232 9.5232 9.7654 9.7654 9.9343 9.9343 10.1086 10.1086 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1404 ( 3720 PWs) bands (ev): -34.1099 -34.1099 -34.0913 -34.0913 -15.4305 -15.4305 -15.3746 -15.3746 -15.0782 -15.0782 -15.0278 -15.0278 -14.9699 -14.9699 -14.9370 -14.9370 -9.5229 -9.5229 1.1930 1.1930 1.5910 1.5910 2.5673 2.5673 2.7648 2.7648 3.8190 3.8190 4.9169 4.9169 9.1972 9.1972 9.7890 9.7890 9.9581 9.9582 10.2765 10.2765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.2807 ( 3720 PWs) bands (ev): -34.1098 -34.1098 -34.0914 -34.0914 -15.4296 -15.4296 -15.3770 -15.3770 -15.0768 -15.0768 -15.0294 -15.0294 -14.9678 -14.9678 -14.9371 -14.9371 -9.5231 -9.5231 1.1888 1.1888 1.5445 1.5445 2.6100 2.6100 2.8388 2.8388 3.7859 3.7859 4.9429 4.9429 8.8305 8.8305 9.5526 9.5526 9.9704 9.9704 10.3056 10.3056 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3728 PWs) bands (ev): -34.1033 -34.1033 -34.0925 -34.0925 -15.4268 -15.4268 -15.4010 -15.4010 -15.0815 -15.0815 -15.0438 -15.0438 -14.9872 -14.9872 -14.9459 -14.9459 -9.4499 -9.4499 1.0142 1.0142 1.9136 1.9136 2.4913 2.4913 2.9796 2.9796 3.6063 3.6063 4.2557 4.2557 9.2618 9.2618 9.8403 9.8403 9.8697 9.8697 10.5427 10.5432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1404 ( 3722 PWs) bands (ev): -34.1033 -34.1033 -34.0926 -34.0926 -15.4270 -15.4270 -15.4019 -15.4019 -15.0810 -15.0810 -15.0446 -15.0446 -14.9861 -14.9861 -14.9455 -14.9455 -9.4498 -9.4498 1.0539 1.0539 1.8184 1.8184 2.5003 2.5003 3.0286 3.0286 3.6307 3.6307 4.2489 4.2489 9.4100 9.4100 9.4804 9.4804 9.8019 9.8019 10.6575 10.6576 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.2807 ( 3716 PWs) bands (ev): -34.1032 -34.1032 -34.0926 -34.0926 -15.4286 -15.4286 -15.4020 -15.4020 -15.0821 -15.0821 -15.0436 -15.0436 -14.9845 -14.9845 -14.9449 -14.9449 -9.4505 -9.4505 1.1167 1.1167 1.7634 1.7634 2.5082 2.5082 2.9725 2.9725 3.5491 3.5491 4.4248 4.4248 9.1866 9.1866 9.2655 9.2655 9.7443 9.7443 10.7066 10.7067 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3728 PWs) bands (ev): -34.1034 -34.1034 -34.0925 -34.0925 -15.4271 -15.4271 -15.3962 -15.3962 -15.0873 -15.0873 -15.0345 -15.0345 -14.9906 -14.9906 -14.9510 -14.9510 -9.4506 -9.4506 1.1914 1.1914 1.8879 1.8879 2.2245 2.2245 2.8791 2.8791 3.7399 3.7399 4.3598 4.3598 9.1001 9.1001 9.6481 9.6481 9.8738 9.8738 10.4104 10.4104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1404 ( 3733 PWs) bands (ev): -34.1033 -34.1033 -34.0926 -34.0926 -15.4273 -15.4273 -15.3971 -15.3971 -15.0871 -15.0871 -15.0349 -15.0349 -14.9894 -14.9894 -14.9508 -14.9508 -9.4505 -9.4505 1.2404 1.2404 1.8092 1.8092 2.2117 2.2117 2.9290 2.9290 3.7405 3.7405 4.3547 4.3547 9.1882 9.1882 9.6713 9.6713 9.7920 9.7920 10.4495 10.4495 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.2807 ( 3706 PWs) bands (ev): -34.1032 -34.1032 -34.0926 -34.0926 -15.4274 -15.4274 -15.3980 -15.3980 -15.0868 -15.0868 -15.0353 -15.0353 -14.9881 -14.9881 -14.9506 -14.9506 -9.4505 -9.4505 1.2991 1.2991 1.7257 1.7257 2.2130 2.2130 2.9434 2.9434 3.7466 3.7466 4.3682 4.3682 9.1084 9.1084 9.7886 9.7886 9.8421 9.8421 10.4542 10.4542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3720 PWs) bands (ev): -34.0991 -34.0991 -34.0946 -34.0946 -15.4217 -15.4217 -15.4091 -15.4091 -15.0928 -15.0928 -15.0320 -15.0320 -15.0016 -15.0016 -14.9578 -14.9578 -9.4201 -9.4201 1.2251 1.2251 1.8297 1.8297 2.0828 2.0828 3.4513 3.4513 3.5537 3.5537 3.9518 3.9518 8.9980 8.9980 9.3714 9.3714 9.9663 9.9663 10.7214 10.7214 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1404 ( 3725 PWs) bands (ev): -34.0990 -34.0990 -34.0946 -34.0946 -15.4227 -15.4227 -15.4089 -15.4089 -15.0931 -15.0931 -15.0316 -15.0316 -15.0016 -15.0016 -14.9571 -14.9571 -9.4198 -9.4198 1.2573 1.2573 1.8366 1.8366 2.0514 2.0514 3.4241 3.4241 3.4893 3.4893 4.0142 4.0142 9.2890 9.2890 9.5072 9.5072 9.8167 9.8167 10.7702 10.7702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.2807 ( 3724 PWs) bands (ev): -34.0990 -34.0990 -34.0947 -34.0947 -15.4237 -15.4237 -15.4088 -15.4088 -15.0933 -15.0933 -15.0313 -15.0313 -15.0016 -15.0016 -14.9563 -14.9563 -9.4196 -9.4196 1.2908 1.2908 1.8366 1.8366 2.0348 2.0348 3.3139 3.3139 3.4934 3.4934 4.0884 4.0884 9.5788 9.5788 9.6683 9.6683 9.7131 9.7131 10.9392 10.9395 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1404 ( 3747 PWs) bands (ev): -34.1220 -34.1220 -34.0918 -34.0918 -15.4359 -15.4359 -15.3224 -15.3224 -15.0706 -15.0706 -14.9732 -14.9732 -14.9382 -14.9382 -14.9100 -14.9100 -9.6931 -9.6931 0.4660 0.4660 1.9377 1.9377 2.7848 2.7848 3.2133 3.2133 3.8882 3.8882 6.6958 6.6958 9.4214 9.4214 9.5696 9.5696 9.6093 9.6093 9.7472 9.7472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1404 ( 3720 PWs) bands (ev): -34.1152 -34.1152 -34.0912 -34.0912 -15.4335 -15.4335 -15.3521 -15.3521 -15.0766 -15.0766 -15.0068 -15.0068 -14.9543 -14.9543 -14.9251 -14.9251 -9.5955 -9.5955 0.9471 0.9471 1.7966 1.7966 2.4011 2.4011 3.0011 3.0011 3.8254 3.8254 5.6493 5.6493 9.1300 9.1300 9.4750 9.4751 9.6744 9.6747 10.2441 10.2442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1404 ( 3726 PWs) bands (ev): -34.1074 -34.1074 -34.0916 -34.0916 -15.4322 -15.4322 -15.3869 -15.3869 -15.0792 -15.0792 -15.0365 -15.0365 -14.9756 -14.9756 -14.9350 -14.9350 -9.4941 -9.4941 1.1356 1.1356 1.6832 1.6832 2.5885 2.5885 2.8454 2.8454 3.6206 3.6206 4.7949 4.7949 9.1551 9.1551 9.2422 9.2422 9.7297 9.7297 10.3802 10.3802 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1404 ( 3720 PWs) bands (ev): -34.1099 -34.1099 -34.0912 -34.0912 -15.4317 -15.4317 -15.3743 -15.3743 -15.0798 -15.0798 -15.0260 -15.0260 -14.9695 -14.9695 -14.9362 -14.9362 -9.5240 -9.5240 1.2298 1.2298 1.6221 1.6221 2.4843 2.4843 2.7529 2.7529 3.7685 3.7685 5.0383 5.0383 9.0809 9.0809 9.5168 9.5168 9.8641 9.8641 10.2542 10.2542 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1404 ( 3722 PWs) bands (ev): -34.1033 -34.1033 -34.0926 -34.0926 -15.4285 -15.4285 -15.4011 -15.4011 -15.0826 -15.0826 -15.0428 -15.0428 -14.9857 -14.9857 -14.9451 -14.9451 -9.4506 -9.4506 1.0711 1.0711 1.8541 1.8541 2.4967 2.4967 2.9672 2.9672 3.5008 3.5008 4.4171 4.4171 9.2272 9.2272 9.5087 9.5087 9.6876 9.6876 10.5622 10.5622 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.1468 ev ! total energy = -183.88635090 Ry Harris-Foulkes estimate = -183.88635090 Ry estimated scf accuracy < 6.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -61.24499990 Ry hartree contribution = 38.33785542 Ry xc contribution = -35.23664626 Ry ewald contribution = -125.74256015 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file Ca2H3Br.save init_run : 0.98s CPU 1.99s WALL ( 1 calls) electrons : 32.78s CPU 35.67s WALL ( 1 calls) Called by init_run: wfcinit : 0.64s CPU 0.89s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 28.60s CPU 30.91s WALL ( 12 calls) sum_band : 3.67s CPU 3.74s WALL ( 12 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 13 calls) v_h : 0.00s CPU 0.00s WALL ( 13 calls) v_xc : 0.03s CPU 0.03s WALL ( 13 calls) newd : 0.45s CPU 0.47s WALL ( 13 calls) mix_rho : 0.02s CPU 0.02s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 875 calls) cegterg : 27.58s CPU 28.05s WALL ( 420 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.89s WALL ( 420 calls) addusdens : 0.25s CPU 0.25s WALL ( 12 calls) Called by *egterg: h_psi : 14.18s CPU 14.72s WALL ( 2617 calls) s_psi : 0.63s CPU 0.64s WALL ( 2617 calls) g_psi : 0.05s CPU 0.04s WALL ( 2162 calls) cdiaghg : 11.02s CPU 10.80s WALL ( 2582 calls) cegterg:over : 0.82s CPU 0.80s WALL ( 2162 calls) cegterg:upda : 0.63s CPU 0.72s WALL ( 2162 calls) cegterg:last : 0.19s CPU 0.25s WALL ( 446 calls) cdiaghg:chol : 0.65s CPU 0.59s WALL ( 2582 calls) cdiaghg:inve : 0.34s CPU 0.31s WALL ( 2582 calls) cdiaghg:para : 0.59s CPU 0.63s WALL ( 5164 calls) Called by h_psi: h_psi:vloc : 12.54s CPU 13.04s WALL ( 2617 calls) h_psi:vnl : 1.60s CPU 1.64s WALL ( 2617 calls) add_vuspsi : 0.83s CPU 0.81s WALL ( 2617 calls) General routines calbec : 0.98s CPU 1.04s WALL ( 3037 calls) fft : 0.05s CPU 0.07s WALL ( 387 calls) ffts : 0.02s CPU 0.01s WALL ( 100 calls) fftw : 13.66s CPU 14.39s WALL ( 223584 calls) interpolate : 0.03s CPU 0.03s WALL ( 100 calls) Parallel routines fft_scatter : 5.27s CPU 5.74s WALL ( 224071 calls) PWSCF : 36.09s CPU 44.90s WALL This run was terminated on: 15:59:26 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=