Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17:25:35 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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 71 71 20 2429 2429 351 Max 72 72 21 2434 2434 354 Sum 2587 2587 721 87555 87555 12675 bravais-lattice index = 14 lattice parameter (alat) = 10.8556 a.u. unit-cell volume = 904.5785 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.855598 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Zr 4.00 91.22400 Zr( 1.00) F 7.00 18.99840 F( 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 ) ( 1 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) = ( -1 1 0 ) ( -1 0 0 ) ( -1 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) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 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) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -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 ) ( -1 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) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 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) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -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) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 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= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0816497), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.1632993), wk = 0.0480000 k( 6) = ( 0.0000000 0.2309401 0.4082483), wk = 0.0480000 k( 7) = ( 0.0000000 0.2309401 -0.5715476), wk = 0.0480000 k( 8) = ( 0.0000000 0.2309401 -0.3265986), wk = 0.0480000 k( 9) = ( 0.0000000 0.4618802 -0.1632993), wk = 0.0480000 k( 10) = ( 0.0000000 0.4618802 0.0816497), wk = 0.0480000 k( 11) = ( 0.0000000 0.4618802 0.3265986), wk = 0.0480000 k( 12) = ( 0.0000000 0.4618802 -0.6531973), wk = 0.0480000 k( 13) = ( 0.0000000 0.4618802 -0.4082483), wk = 0.0480000 k( 14) = ( 0.2000000 0.3464102 -0.2449490), wk = 0.0960000 k( 15) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.3464102 -0.7348469), wk = 0.0960000 k( 17) = ( 0.2000000 -0.5773503 0.0816497), wk = 0.0960000 k( 18) = ( 0.2000000 -0.5773503 0.5715476), wk = 0.0960000 k( 19) = ( 0.2000000 -0.5773503 -0.4082483), wk = 0.0480000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0480000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0480000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0480000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0480000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0480000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0480000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0480000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0480000 k( 16) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0960000 k( 17) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0960000 k( 18) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0960000 k( 19) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0480000 Dense grid: 87555 G-vectors FFT dimensions: ( 64, 64, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.68 Mb ( 622, 72) NL pseudopotentials 0.64 Mb ( 311, 134) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2434) G-vector shells 0.00 Mb ( 537) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.73 Mb ( 622, 288) Each subspace H/S matrix 0.08 Mb ( 72, 72) Each matrix 0.29 Mb ( 134, 2, 72) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 59.99642, renormalised to 60.00000 Starting wfc are 86 randomized atomic wfcs total cpu time spent up to now is 3.1 secs per-process dynamical memory: 45.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -465.47147776 Ry Harris-Foulkes estimate = -474.65217136 Ry estimated scf accuracy < 10.70555910 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 17.0 secs total energy = -467.73222487 Ry Harris-Foulkes estimate = -496.21294148 Ry estimated scf accuracy < 93.53404937 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 23.5 secs total energy = -474.29613615 Ry Harris-Foulkes estimate = -474.62264062 Ry estimated scf accuracy < 2.78000204 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-03, avg # of iterations = 1.3 total cpu time spent up to now is 27.8 secs total energy = -473.96652876 Ry Harris-Foulkes estimate = -474.32224749 Ry estimated scf accuracy < 1.86208456 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-03, avg # of iterations = 2.1 total cpu time spent up to now is 32.3 secs total energy = -473.78235919 Ry Harris-Foulkes estimate = -474.01519709 Ry estimated scf accuracy < 0.78271672 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-03, avg # of iterations = 4.6 total cpu time spent up to now is 38.0 secs total energy = -473.83584670 Ry Harris-Foulkes estimate = -473.85828754 Ry estimated scf accuracy < 0.11773097 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.96E-04, avg # of iterations = 1.9 total cpu time spent up to now is 42.5 secs total energy = -473.83675978 Ry Harris-Foulkes estimate = -473.84237756 Ry estimated scf accuracy < 0.03506506 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.84E-05, avg # of iterations = 1.3 total cpu time spent up to now is 46.7 secs total energy = -473.83372577 Ry Harris-Foulkes estimate = -473.84032378 Ry estimated scf accuracy < 0.03356724 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-05, avg # of iterations = 2.3 total cpu time spent up to now is 51.3 secs total energy = -473.83681969 Ry Harris-Foulkes estimate = -473.83691581 Ry estimated scf accuracy < 0.00071293 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-06, avg # of iterations = 3.8 total cpu time spent up to now is 56.8 secs total energy = -473.83685204 Ry Harris-Foulkes estimate = -473.83692905 Ry estimated scf accuracy < 0.00018329 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 61.5 secs total energy = -473.83689433 Ry Harris-Foulkes estimate = -473.83691041 Ry estimated scf accuracy < 0.00005212 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.69E-08, avg # of iterations = 2.0 total cpu time spent up to now is 66.5 secs total energy = -473.83690142 Ry Harris-Foulkes estimate = -473.83690215 Ry estimated scf accuracy < 0.00000166 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.76E-09, avg # of iterations = 3.4 total cpu time spent up to now is 72.5 secs total energy = -473.83690197 Ry Harris-Foulkes estimate = -473.83690217 Ry estimated scf accuracy < 0.00000091 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-09, avg # of iterations = 2.0 total cpu time spent up to now is 77.0 secs total energy = -473.83690197 Ry Harris-Foulkes estimate = -473.83690202 Ry estimated scf accuracy < 0.00000017 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-10, avg # of iterations = 2.5 total cpu time spent up to now is 81.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10969 PWs) bands (ev): -67.2919 -67.2919 -39.3821 -39.3821 -38.4099 -38.4099 -38.4099 -38.4099 -21.2190 -21.2190 -20.9353 -20.9353 -20.9353 -20.9353 -20.6230 -20.6230 -20.5784 -20.5784 -20.5784 -20.5784 -4.3575 -4.3575 -4.3383 -4.3383 -4.3383 -4.3383 -3.4211 -3.4211 -3.4211 -3.4211 -3.3935 -3.3935 -2.8750 -2.8750 -2.7925 -2.7925 -2.7925 -2.7925 -1.6385 -1.6385 -1.6385 -1.6385 -1.6086 -1.6086 -1.5843 -1.5843 -1.5094 -1.5094 -1.5094 -1.5094 -1.1364 -1.1364 -1.1039 -1.1039 -1.1039 -1.1039 4.0025 4.0025 4.0025 4.0025 4.0593 4.0593 5.2347 5.2347 5.2347 5.2347 6.3628 6.3628 6.3628 6.3628 6.4629 6.4629 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 10924 PWs) bands (ev): -67.2901 -67.2901 -39.3819 -39.3819 -38.4096 -38.4096 -38.4096 -38.4096 -21.1715 -21.1715 -20.9337 -20.9337 -20.9328 -20.9328 -20.6554 -20.6554 -20.6013 -20.6013 -20.5814 -20.5814 -4.2744 -4.2744 -4.2738 -4.2738 -4.1906 -4.1906 -3.3459 -3.3459 -3.3059 -3.3059 -3.2857 -3.2857 -2.9308 -2.9308 -2.8264 -2.8264 -2.7898 -2.7898 -1.8198 -1.8198 -1.8025 -1.8025 -1.7854 -1.7854 -1.6101 -1.6101 -1.5819 -1.5819 -1.5799 -1.5799 -1.2110 -1.2110 -1.1835 -1.1835 -1.1597 -1.1597 4.1132 4.1132 4.1225 4.1225 4.1743 4.1743 5.4194 5.4194 5.4226 5.4226 6.2756 6.2756 6.2966 6.2966 6.3888 6.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 10931 PWs) bands (ev): -67.2903 -67.2903 -39.3819 -39.3819 -38.4098 -38.4098 -38.4096 -38.4096 -21.0622 -21.0622 -20.9311 -20.9311 -20.9287 -20.9287 -20.7671 -20.7671 -20.6113 -20.6113 -20.5864 -20.5864 -4.1598 -4.1598 -4.1582 -4.1582 -3.7957 -3.7957 -3.2886 -3.2886 -3.0182 -3.0182 -3.0166 -3.0166 -2.9952 -2.9952 -2.8528 -2.8528 -2.8094 -2.8094 -2.3518 -2.3518 -2.2204 -2.2204 -2.2179 -2.2179 -1.5896 -1.5896 -1.5656 -1.5656 -1.4642 -1.4642 -1.3991 -1.3991 -1.3739 -1.3739 -1.2869 -1.2869 4.3019 4.3019 4.3185 4.3185 4.3659 4.3659 5.7263 5.7263 5.7349 5.7349 6.1122 6.1122 6.1737 6.1737 6.2575 6.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.9399 0.9399 0.3242 0.3242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 10924 PWs) bands (ev): -67.2901 -67.2901 -39.3819 -39.3819 -38.4096 -38.4096 -38.4096 -38.4096 -21.1715 -21.1715 -20.9337 -20.9337 -20.9328 -20.9328 -20.6554 -20.6554 -20.6013 -20.6013 -20.5814 -20.5814 -4.2744 -4.2744 -4.2738 -4.2738 -4.1906 -4.1906 -3.3459 -3.3459 -3.3059 -3.3059 -3.2857 -3.2857 -2.9308 -2.9308 -2.8264 -2.8264 -2.7898 -2.7898 -1.8198 -1.8198 -1.8025 -1.8025 -1.7854 -1.7854 -1.6101 -1.6101 -1.5819 -1.5819 -1.5799 -1.5799 -1.2110 -1.2110 -1.1835 -1.1835 -1.1597 -1.1597 4.1132 4.1132 4.1225 4.1225 4.1743 4.1743 5.4194 5.4194 5.4226 5.4226 6.2756 6.2756 6.2966 6.2966 6.3888 6.3888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1633 ( 10986 PWs) bands (ev): -67.2923 -67.2923 -39.3822 -39.3822 -38.4101 -38.4101 -38.4100 -38.4100 -21.1683 -21.1683 -20.9406 -20.9406 -20.9338 -20.9338 -20.6515 -20.6515 -20.6011 -20.6011 -20.5804 -20.5804 -4.4399 -4.4399 -4.3406 -4.3406 -3.9541 -3.9541 -3.4285 -3.4285 -3.2214 -3.2214 -3.2013 -3.2013 -2.9875 -2.9875 -2.7717 -2.7717 -2.7264 -2.7264 -1.9034 -1.9034 -1.8106 -1.8106 -1.7872 -1.7872 -1.6644 -1.6644 -1.5845 -1.5845 -1.5422 -1.5422 -1.2754 -1.2754 -1.2500 -1.2500 -1.1149 -1.1149 4.0253 4.0253 4.1937 4.1937 4.2342 4.2342 5.2376 5.2376 5.5678 5.5678 6.2480 6.2480 6.2926 6.2926 6.4135 6.4135 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.4082 ( 10949 PWs) bands (ev): -67.2910 -67.2910 -39.3820 -39.3820 -38.4099 -38.4099 -38.4097 -38.4097 -21.1031 -21.1031 -20.9675 -20.9675 -20.9313 -20.9313 -20.6852 -20.6852 -20.6085 -20.6085 -20.5853 -20.5853 -4.4665 -4.4665 -4.2788 -4.2788 -3.7876 -3.7876 -3.3400 -3.3400 -3.0035 -3.0035 -2.9649 -2.9649 -2.9381 -2.9381 -2.7085 -2.7085 -2.6685 -2.6685 -2.2946 -2.2946 -2.1343 -2.1343 -1.8004 -1.8004 -1.7740 -1.7740 -1.5949 -1.5949 -1.5748 -1.5748 -1.4674 -1.4674 -1.4395 -1.4395 -1.1802 -1.1802 4.1404 4.1404 4.3342 4.3342 4.3731 4.3731 5.4241 5.4241 5.7003 5.7003 6.1706 6.1706 6.2212 6.2212 6.3400 6.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8313 0.8313 0.2197 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 10944 PWs) bands (ev): -67.2909 -67.2909 -39.3820 -39.3820 -38.4098 -38.4098 -38.4097 -38.4097 -21.0361 -21.0361 -21.0025 -21.0025 -20.9292 -20.9292 -20.7177 -20.7177 -20.6112 -20.6112 -20.5879 -20.5879 -4.4574 -4.4574 -4.1592 -4.1592 -3.7031 -3.7031 -3.1154 -3.1154 -3.0511 -3.0511 -3.0142 -3.0142 -2.9198 -2.9198 -2.7689 -2.7689 -2.6224 -2.6224 -2.2924 -2.2924 -2.1922 -2.1922 -2.1535 -2.1535 -1.7113 -1.7113 -1.6873 -1.6873 -1.5444 -1.5444 -1.5152 -1.5152 -1.3791 -1.3791 -1.3309 -1.3309 4.3184 4.3184 4.3380 4.3380 4.3846 4.3846 5.5986 5.5986 5.7302 5.7302 6.1388 6.1388 6.1827 6.1827 6.2723 6.2723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9400 0.9400 0.7884 0.7884 0.1082 0.1082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 10923 PWs) bands (ev): -67.2901 -67.2901 -39.3819 -39.3819 -38.4097 -38.4097 -38.4095 -38.4095 -21.1145 -21.1145 -20.9459 -20.9459 -20.9304 -20.9304 -20.6983 -20.6983 -20.6081 -20.6081 -20.5844 -20.5844 -4.4230 -4.4230 -4.1533 -4.1533 -3.8530 -3.8530 -3.2725 -3.2725 -3.1736 -3.1736 -3.1353 -3.1353 -2.9805 -2.9805 -2.8460 -2.8460 -2.6900 -2.6900 -2.2812 -2.2812 -1.8367 -1.8367 -1.8155 -1.8155 -1.7676 -1.7676 -1.7188 -1.7188 -1.5122 -1.5122 -1.3554 -1.3554 -1.2994 -1.2994 -1.2226 -1.2226 4.2027 4.2027 4.2345 4.2345 4.3348 4.3348 5.4134 5.4134 5.7315 5.7315 6.1660 6.1660 6.2413 6.2413 6.3331 6.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8249 0.8249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 10931 PWs) bands (ev): -67.2903 -67.2903 -39.3819 -39.3819 -38.4098 -38.4098 -38.4096 -38.4096 -21.0622 -21.0622 -20.9311 -20.9311 -20.9287 -20.9287 -20.7671 -20.7671 -20.6113 -20.6113 -20.5864 -20.5864 -4.1598 -4.1598 -4.1582 -4.1582 -3.7957 -3.7957 -3.2886 -3.2886 -3.0182 -3.0182 -3.0166 -3.0166 -2.9952 -2.9952 -2.8528 -2.8528 -2.8094 -2.8094 -2.3518 -2.3518 -2.2204 -2.2204 -2.2179 -2.2179 -1.5896 -1.5896 -1.5656 -1.5656 -1.4642 -1.4642 -1.3991 -1.3991 -1.3739 -1.3739 -1.2869 -1.2869 4.3019 4.3019 4.3185 4.3185 4.3659 4.3659 5.7263 5.7263 5.7349 5.7349 6.1122 6.1122 6.1737 6.1737 6.2575 6.2575 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9814 0.9814 0.9399 0.9399 0.3242 0.3242 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 10949 PWs) bands (ev): -67.2910 -67.2910 -39.3820 -39.3820 -38.4099 -38.4099 -38.4097 -38.4097 -21.1031 -21.1031 -20.9675 -20.9675 -20.9313 -20.9313 -20.6852 -20.6852 -20.6085 -20.6085 -20.5853 -20.5853 -4.4665 -4.4665 -4.2788 -4.2788 -3.7876 -3.7876 -3.3400 -3.3400 -3.0035 -3.0035 -2.9649 -2.9649 -2.9381 -2.9381 -2.7085 -2.7085 -2.6685 -2.6685 -2.2946 -2.2946 -2.1343 -2.1343 -1.8004 -1.8004 -1.7740 -1.7740 -1.5949 -1.5949 -1.5748 -1.5748 -1.4674 -1.4674 -1.4395 -1.4395 -1.1802 -1.1802 4.1404 4.1404 4.3342 4.3342 4.3731 4.3731 5.4241 5.4241 5.7003 5.7003 6.1706 6.1706 6.2212 6.2212 6.3400 6.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8313 0.8313 0.2197 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 10942 PWs) bands (ev): -67.2908 -67.2908 -39.3820 -39.3820 -38.4098 -38.4098 -38.4097 -38.4097 -21.1288 -21.1288 -20.9976 -20.9976 -20.9314 -20.9314 -20.6341 -20.6341 -20.5992 -20.5992 -20.5836 -20.5836 -4.7451 -4.7451 -4.3440 -4.3440 -3.8535 -3.8535 -3.4535 -3.4535 -2.8010 -2.8010 -2.7745 -2.7745 -2.6021 -2.6021 -2.5523 -2.5523 -2.5163 -2.5163 -2.2026 -2.2026 -2.0956 -2.0956 -2.0621 -2.0621 -1.7247 -1.7247 -1.7191 -1.7191 -1.6924 -1.6924 -1.5768 -1.5768 -1.5331 -1.5331 -1.1183 -1.1183 4.0349 4.0349 4.3759 4.3759 4.4131 4.4131 5.2487 5.2487 5.5743 5.5743 6.2133 6.2133 6.2646 6.2646 6.4007 6.4007 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1871 0.1871 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 10908 PWs) bands (ev): -67.2896 -67.2896 -39.3818 -39.3818 -38.4097 -38.4097 -38.4094 -38.4094 -21.0952 -21.0952 -21.0168 -21.0168 -20.9301 -20.9301 -20.6429 -20.6429 -20.6027 -20.6027 -20.5892 -20.5892 -4.7328 -4.7328 -4.2802 -4.2802 -3.8269 -3.8269 -3.3511 -3.3511 -2.8389 -2.8389 -2.7379 -2.7379 -2.7152 -2.7152 -2.6395 -2.6395 -2.3817 -2.3817 -2.1603 -2.1603 -2.0234 -2.0234 -1.9764 -1.9764 -1.9355 -1.9355 -1.7865 -1.7865 -1.7721 -1.7721 -1.5847 -1.5847 -1.5708 -1.5708 -1.1828 -1.1828 4.1482 4.1482 4.3798 4.3798 4.4174 4.4174 5.4270 5.4270 5.5136 5.5136 6.2107 6.2107 6.2492 6.2492 6.3449 6.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1466 0.1466 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 10944 PWs) bands (ev): -67.2909 -67.2909 -39.3820 -39.3820 -38.4098 -38.4098 -38.4097 -38.4097 -21.0361 -21.0361 -21.0025 -21.0025 -20.9292 -20.9292 -20.7177 -20.7177 -20.6112 -20.6112 -20.5879 -20.5879 -4.4574 -4.4574 -4.1592 -4.1592 -3.7031 -3.7031 -3.1154 -3.1154 -3.0511 -3.0511 -3.0142 -3.0142 -2.9198 -2.9198 -2.7689 -2.7689 -2.6224 -2.6224 -2.2924 -2.2924 -2.1922 -2.1922 -2.1535 -2.1535 -1.7113 -1.7113 -1.6873 -1.6873 -1.5444 -1.5444 -1.5152 -1.5152 -1.3791 -1.3791 -1.3309 -1.3309 4.3184 4.3184 4.3380 4.3380 4.3846 4.3846 5.5986 5.5986 5.7302 5.7302 6.1388 6.1388 6.1827 6.1827 6.2723 6.2723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9400 0.9400 0.7884 0.7884 0.1081 0.1081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.2449 ( 10949 PWs) bands (ev): -67.2910 -67.2910 -39.3820 -39.3820 -38.4099 -38.4099 -38.4097 -38.4097 -21.1031 -21.1031 -20.9675 -20.9675 -20.9313 -20.9313 -20.6852 -20.6852 -20.6085 -20.6085 -20.5853 -20.5853 -4.4665 -4.4665 -4.2788 -4.2788 -3.7876 -3.7876 -3.3400 -3.3400 -3.0035 -3.0035 -2.9649 -2.9649 -2.9381 -2.9381 -2.7085 -2.7085 -2.6685 -2.6685 -2.2946 -2.2946 -2.1343 -2.1343 -1.8004 -1.8004 -1.7740 -1.7740 -1.5949 -1.5949 -1.5748 -1.5748 -1.4674 -1.4674 -1.4395 -1.4395 -1.1802 -1.1802 4.1404 4.1404 4.3342 4.3342 4.3731 4.3731 5.4241 5.4241 5.7003 5.7003 6.1706 6.1706 6.2212 6.2212 6.3400 6.3400 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8313 0.8313 0.2197 0.2197 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10923 PWs) bands (ev): -67.2901 -67.2901 -39.3819 -39.3819 -38.4097 -38.4097 -38.4095 -38.4095 -21.1145 -21.1145 -20.9459 -20.9459 -20.9304 -20.9304 -20.6983 -20.6983 -20.6081 -20.6081 -20.5844 -20.5844 -4.4230 -4.4230 -4.1533 -4.1533 -3.8530 -3.8530 -3.2725 -3.2725 -3.1736 -3.1736 -3.1353 -3.1353 -2.9805 -2.9805 -2.8460 -2.8460 -2.6900 -2.6900 -2.2812 -2.2812 -1.8367 -1.8367 -1.8155 -1.8155 -1.7676 -1.7676 -1.7188 -1.7188 -1.5122 -1.5122 -1.3554 -1.3554 -1.2994 -1.2994 -1.2226 -1.2226 4.2027 4.2027 4.2345 4.2345 4.3348 4.3348 5.4134 5.4134 5.7315 5.7315 6.1660 6.1660 6.2413 6.2413 6.3331 6.3331 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8249 0.8249 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.7348 ( 10924 PWs) bands (ev): -67.2902 -67.2902 -39.3819 -39.3819 -38.4097 -38.4097 -38.4096 -38.4096 -21.0718 -21.0718 -21.0158 -21.0158 -20.9295 -20.9295 -20.6662 -20.6662 -20.6079 -20.6079 -20.5885 -20.5885 -4.6496 -4.6496 -4.2286 -4.2286 -3.7508 -3.7508 -3.2519 -3.2519 -3.0064 -3.0064 -2.9346 -2.9346 -2.7701 -2.7701 -2.5775 -2.5775 -2.5192 -2.5192 -2.2109 -2.2109 -2.0782 -2.0782 -1.9673 -1.9673 -1.7965 -1.7965 -1.7724 -1.7724 -1.6867 -1.6867 -1.6659 -1.6659 -1.4247 -1.4247 -1.2532 -1.2532 4.2246 4.2246 4.3510 4.3510 4.4052 4.4052 5.4473 5.4473 5.6311 5.6311 6.1840 6.1840 6.2260 6.2260 6.3184 6.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5883 0.5883 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.0816 ( 10944 PWs) bands (ev): -67.2909 -67.2909 -39.3820 -39.3820 -38.4098 -38.4098 -38.4097 -38.4097 -21.0361 -21.0361 -21.0025 -21.0025 -20.9292 -20.9292 -20.7177 -20.7177 -20.6112 -20.6112 -20.5879 -20.5879 -4.4574 -4.4574 -4.1592 -4.1592 -3.7031 -3.7031 -3.1154 -3.1154 -3.0511 -3.0511 -3.0142 -3.0142 -2.9198 -2.9198 -2.7688 -2.7688 -2.6224 -2.6224 -2.2924 -2.2924 -2.1922 -2.1922 -2.1535 -2.1535 -1.7113 -1.7113 -1.6873 -1.6873 -1.5444 -1.5444 -1.5152 -1.5152 -1.3791 -1.3791 -1.3309 -1.3309 4.3184 4.3184 4.3380 4.3380 4.3846 4.3846 5.5986 5.5986 5.7302 5.7302 6.1388 6.1388 6.1827 6.1827 6.2723 6.2723 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9400 0.9400 0.7884 0.7884 0.1081 0.1081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774 0.5715 ( 10924 PWs) bands (ev): -67.2902 -67.2902 -39.3819 -39.3819 -38.4097 -38.4097 -38.4096 -38.4096 -21.0718 -21.0718 -21.0158 -21.0158 -20.9295 -20.9295 -20.6662 -20.6662 -20.6079 -20.6079 -20.5885 -20.5885 -4.6496 -4.6496 -4.2286 -4.2286 -3.7508 -3.7508 -3.2519 -3.2519 -3.0064 -3.0064 -2.9346 -2.9346 -2.7701 -2.7701 -2.5775 -2.5775 -2.5192 -2.5192 -2.2109 -2.2109 -2.0782 -2.0782 -1.9673 -1.9673 -1.7965 -1.7965 -1.7724 -1.7724 -1.6867 -1.6867 -1.6659 -1.6659 -1.4247 -1.4247 -1.2532 -1.2532 4.2246 4.2246 4.3510 4.3510 4.4052 4.4052 5.4473 5.4473 5.6311 5.6311 6.1840 6.1840 6.2260 6.2260 6.3184 6.3184 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5883 0.5883 0.0260 0.0260 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.5774-0.4082 ( 10908 PWs) bands (ev): -67.2896 -67.2896 -39.3818 -39.3818 -38.4097 -38.4097 -38.4094 -38.4094 -21.0952 -21.0952 -21.0168 -21.0168 -20.9301 -20.9301 -20.6429 -20.6429 -20.6027 -20.6027 -20.5892 -20.5892 -4.7328 -4.7328 -4.2802 -4.2802 -3.8269 -3.8269 -3.3511 -3.3511 -2.8389 -2.8389 -2.7379 -2.7379 -2.7152 -2.7152 -2.6395 -2.6395 -2.3817 -2.3817 -2.1603 -2.1603 -2.0234 -2.0234 -1.9764 -1.9764 -1.9355 -1.9355 -1.7865 -1.7865 -1.7721 -1.7721 -1.5847 -1.5847 -1.5708 -1.5708 -1.1828 -1.1828 4.1482 4.1482 4.3798 4.3798 4.4174 4.4174 5.4270 5.4270 5.5136 5.5136 6.2107 6.2107 6.2492 6.2492 6.3449 6.3449 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1466 0.1466 0.0107 0.0107 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3559 ev ! total energy = -473.83690199 Ry Harris-Foulkes estimate = -473.83690200 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -357.52961020 Ry hartree contribution = 204.60458448 Ry xc contribution = -83.87330333 Ry ewald contribution = -237.03711682 Ry smearing contrib. (-TS) = -0.00145612 Ry convergence has been achieved in 15 iterations Writing output data file ZrCrF6.save init_run : 2.19s CPU 2.42s WALL ( 1 calls) electrons : 75.05s CPU 78.89s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.02s WALL ( 1 calls) potinit : 0.02s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 64.04s CPU 67.41s WALL ( 15 calls) sum_band : 10.58s CPU 10.69s WALL ( 15 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 16 calls) v_h : 0.01s CPU 0.01s WALL ( 16 calls) v_xc : 0.08s CPU 0.08s WALL ( 16 calls) newd : 0.26s CPU 0.27s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.23s CPU 0.27s WALL ( 589 calls) cegterg : 61.68s CPU 64.43s WALL ( 285 calls) Called by sum_band: sum_band:bec : 0.16s CPU 0.18s WALL ( 285 calls) addusdens : 0.07s CPU 0.09s WALL ( 15 calls) Called by *egterg: h_psi : 46.77s CPU 47.47s WALL ( 1058 calls) s_psi : 1.36s CPU 1.34s WALL ( 1058 calls) g_psi : 0.10s CPU 0.11s WALL ( 754 calls) cdiaghg : 8.22s CPU 8.39s WALL ( 1039 calls) cegterg:over : 2.36s CPU 2.36s WALL ( 754 calls) cegterg:upda : 2.12s CPU 2.09s WALL ( 754 calls) cegterg:last : 0.80s CPU 0.82s WALL ( 285 calls) cdiaghg:chol : 0.48s CPU 0.50s WALL ( 1039 calls) cdiaghg:inve : 0.33s CPU 0.31s WALL ( 1039 calls) cdiaghg:para : 0.48s CPU 0.56s WALL ( 2078 calls) Called by h_psi: h_psi:vloc : 42.74s CPU 43.44s WALL ( 1058 calls) h_psi:vnl : 3.84s CPU 3.87s WALL ( 1058 calls) add_vuspsi : 1.78s CPU 1.79s WALL ( 1058 calls) General routines calbec : 2.88s CPU 2.88s WALL ( 1343 calls) fft : 0.14s CPU 0.11s WALL ( 300 calls) fftw : 48.83s CPU 49.55s WALL ( 240564 calls) Parallel routines fft_scatter : 15.11s CPU 15.74s WALL ( 240864 calls) PWSCF : 1m20.07s CPU 1m26.90s WALL This run was terminated on: 17:27: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=