Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:52:24 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 Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4D 4D renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 166 49 14 8524 1366 211 Max 167 50 15 8528 1396 213 Sum 5995 1789 511 306947 49805 7631 bravais-lattice index = 14 lattice parameter (alat) = 11.6186 a.u. unit-cell volume = 1109.0351 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 11.618590 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 Cd read from file: /users/gautes/Pseudo/Cd.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1d41bce1441572f114805845d9d822b0 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1239 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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 Cd 12.00 112.41100 Cd( 1.00) O 6.00 15.99940 O( 1.00) V 13.00 50.94150 V( 1.00) 12 Sym. Ops., with inversion, found (10 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -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 = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 306947 G-vectors FFT dimensions: ( 96, 96, 96) Smooth grid: 49805 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 358, 148) NL pseudopotentials 0.86 Mb ( 179, 316) Each V/rho on FFT grid 0.42 Mb ( 27648) Each G-vector array 0.07 Mb ( 8525) G-vector shells 0.01 Mb ( 1376) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.23 Mb ( 358, 592) Each subspace H/S matrix 0.33 Mb ( 148, 148) Each matrix 1.43 Mb ( 316, 2, 148) Arrays for rho mixing 3.38 Mb ( 27648, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 123.98863, renormalised to 124.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 74.7 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 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 17.3 secs total energy = -1040.05929664 Ry Harris-Foulkes estimate = -1043.40133942 Ry estimated scf accuracy < 4.29793714 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 5.0 total cpu time spent up to now is 38.0 secs total energy = -1032.30805919 Ry Harris-Foulkes estimate = -1048.98657183 Ry estimated scf accuracy < 78.36225067 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 5.2 total cpu time spent up to now is 59.6 secs total energy = -1042.37611948 Ry Harris-Foulkes estimate = -1043.55930843 Ry estimated scf accuracy < 5.08623531 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-03, avg # of iterations = 2.7 total cpu time spent up to now is 69.7 secs total energy = -1042.73054608 Ry Harris-Foulkes estimate = -1042.80886552 Ry estimated scf accuracy < 0.75326632 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 7.0 total cpu time spent up to now is 85.1 secs total energy = -1042.72670421 Ry Harris-Foulkes estimate = -1042.98086021 Ry estimated scf accuracy < 6.05195945 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.07E-04, avg # of iterations = 1.2 total cpu time spent up to now is 94.1 secs total energy = -1042.77419502 Ry Harris-Foulkes estimate = -1042.81881166 Ry estimated scf accuracy < 0.29094628 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.35E-04, avg # of iterations = 4.0 total cpu time spent up to now is 105.2 secs total energy = -1042.75291464 Ry Harris-Foulkes estimate = -1042.79090370 Ry estimated scf accuracy < 0.16120824 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-04, avg # of iterations = 6.2 total cpu time spent up to now is 121.4 secs total energy = -1042.78539484 Ry Harris-Foulkes estimate = -1042.79035222 Ry estimated scf accuracy < 0.04006814 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 4.2 total cpu time spent up to now is 132.7 secs total energy = -1042.78342831 Ry Harris-Foulkes estimate = -1042.78720488 Ry estimated scf accuracy < 0.02513122 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-05, avg # of iterations = 2.8 total cpu time spent up to now is 142.8 secs total energy = -1042.78057004 Ry Harris-Foulkes estimate = -1042.78453543 Ry estimated scf accuracy < 0.01054865 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-06, avg # of iterations = 5.8 total cpu time spent up to now is 160.0 secs total energy = -1042.78344085 Ry Harris-Foulkes estimate = -1042.78358553 Ry estimated scf accuracy < 0.00085175 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-07, avg # of iterations = 5.3 total cpu time spent up to now is 172.9 secs total energy = -1042.78340882 Ry Harris-Foulkes estimate = -1042.78350117 Ry estimated scf accuracy < 0.00029271 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.36E-07, avg # of iterations = 4.4 total cpu time spent up to now is 186.4 secs total energy = -1042.78348322 Ry Harris-Foulkes estimate = -1042.78348858 Ry estimated scf accuracy < 0.00006407 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.17E-08, avg # of iterations = 3.5 total cpu time spent up to now is 197.1 secs total energy = -1042.78348573 Ry Harris-Foulkes estimate = -1042.78348943 Ry estimated scf accuracy < 0.00001593 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 5.9 total cpu time spent up to now is 213.1 secs total energy = -1042.78348756 Ry Harris-Foulkes estimate = -1042.78349016 Ry estimated scf accuracy < 0.00005725 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-08, avg # of iterations = 1.0 total cpu time spent up to now is 222.1 secs total energy = -1042.78348851 Ry Harris-Foulkes estimate = -1042.78348936 Ry estimated scf accuracy < 0.00001484 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 total cpu time spent up to now is 230.9 secs total energy = -1042.78348884 Ry Harris-Foulkes estimate = -1042.78348889 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 5.1 total cpu time spent up to now is 248.6 secs total energy = -1042.78348906 Ry Harris-Foulkes estimate = -1042.78348903 Ry estimated scf accuracy < 0.00000032 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 1.0 total cpu time spent up to now is 257.4 secs total energy = -1042.78348906 Ry Harris-Foulkes estimate = -1042.78348907 Ry estimated scf accuracy < 0.00000002 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-11, avg # of iterations = 4.0 total cpu time spent up to now is 269.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6231 PWs) bands (ev): -53.3800 -53.3800 -53.3535 -53.3535 -53.3535 -53.3535 -53.3535 -53.3535 -27.8558 -27.8558 -27.8025 -27.8025 -27.8025 -27.8025 -27.7161 -27.7161 -27.0696 -27.0696 -27.0544 -27.0544 -26.9687 -26.9687 -26.9687 -26.9687 -26.8848 -26.8848 -26.8848 -26.8848 -26.8504 -26.8504 -26.8504 -26.8504 -8.8241 -8.8241 -7.7618 -7.7618 -7.7575 -7.7575 -7.7575 -7.7575 -7.7053 -7.7053 -7.4079 -7.4079 -7.4058 -7.4058 -7.4058 -7.4058 2.4690 2.4690 2.4690 2.4690 2.5127 2.5127 2.5127 2.5127 2.9724 2.9724 3.0242 3.0242 3.1053 3.1053 3.1053 3.1053 3.2135 3.2135 3.2349 3.2349 3.2349 3.2349 4.3532 4.3532 4.3766 4.3766 4.3766 4.3766 4.5783 4.5783 5.6526 5.6526 5.6526 5.6526 6.1621 6.1621 6.1621 6.1621 6.3715 6.3715 6.3818 6.3818 6.3818 6.3818 7.1505 7.1505 7.1544 7.1544 7.1544 7.1544 7.5450 7.5450 7.5450 7.5450 7.5634 7.5634 7.6172 7.6172 7.6450 7.6450 7.6450 7.6450 8.6437 8.6437 8.6548 8.6548 8.6548 8.6548 11.0513 11.0513 11.0513 11.0513 11.4316 11.4316 12.0176 12.0176 12.0309 12.0309 12.0309 12.0309 12.5818 12.5818 12.5818 12.5818 12.5895 12.5895 12.5899 12.5899 12.6166 12.6166 12.6166 12.6166 12.6307 12.6307 14.4909 14.4909 14.5138 14.5138 14.5138 14.5138 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 ( 6213 PWs) bands (ev): -53.3782 -53.3782 -53.3553 -53.3553 -53.3534 -53.3534 -53.3534 -53.3534 -27.8482 -27.8482 -27.8018 -27.8018 -27.7990 -27.7990 -27.7222 -27.7222 -27.0675 -27.0675 -27.0477 -27.0477 -26.9727 -26.9727 -26.9618 -26.9618 -26.8952 -26.8952 -26.8855 -26.8855 -26.8575 -26.8575 -26.8512 -26.8512 -8.7432 -8.7432 -7.8317 -7.8317 -7.7380 -7.7380 -7.7342 -7.7342 -7.6977 -7.6977 -7.4403 -7.4403 -7.4304 -7.4304 -7.4301 -7.4301 2.4067 2.4067 2.4518 2.4518 2.4737 2.4737 2.5069 2.5069 2.9003 2.9003 2.9622 2.9622 3.0760 3.0760 3.1326 3.1326 3.2261 3.2261 3.2273 3.2273 3.4755 3.4755 4.5568 4.5568 4.5855 4.5855 4.5863 4.5863 4.8753 4.8753 5.6575 5.6575 5.6612 5.6612 5.9955 5.9955 5.9997 5.9997 6.3209 6.3209 6.3944 6.3944 6.3976 6.3976 6.8656 6.8656 7.0222 7.0222 7.0268 7.0268 7.3074 7.3074 7.5031 7.5031 7.5152 7.5152 7.7095 7.7095 7.7139 7.7139 7.7219 7.7219 8.0142 8.0142 8.5867 8.5867 8.5943 8.5943 11.2270 11.2270 11.2286 11.2286 11.7483 11.7483 12.0821 12.0821 12.0916 12.0916 12.1623 12.1623 12.5300 12.5300 12.5444 12.5444 12.5730 12.5730 12.6000 12.6000 12.6038 12.6038 12.6185 12.6185 12.8715 12.8715 14.2418 14.2418 14.4530 14.4530 14.4655 14.4655 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9986 0.9986 0.7950 0.7950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6222 PWs) bands (ev): -53.3743 -53.3743 -53.3592 -53.3592 -53.3534 -53.3534 -53.3534 -53.3534 -27.8363 -27.8363 -27.8007 -27.8007 -27.7889 -27.7889 -27.7360 -27.7360 -27.0686 -27.0686 -27.0213 -27.0213 -26.9896 -26.9896 -26.9477 -26.9477 -26.9127 -26.9127 -26.8890 -26.8890 -26.8696 -26.8696 -26.8521 -26.8521 -8.5644 -8.5644 -7.9989 -7.9989 -7.6980 -7.6980 -7.6905 -7.6905 -7.6853 -7.6853 -7.4834 -7.4834 -7.4804 -7.4804 -7.4769 -7.4769 2.2758 2.2758 2.4177 2.4177 2.4840 2.4840 2.4954 2.4954 2.8512 2.8512 2.9340 2.9340 3.0576 3.0576 3.0845 3.0845 3.1918 3.1918 3.2125 3.2125 4.0222 4.0222 4.8132 4.8132 5.0637 5.0637 5.0925 5.0925 5.5612 5.5612 5.5866 5.5866 5.6392 5.6392 5.7439 5.7439 5.7634 5.7634 6.2401 6.2401 6.3886 6.3886 6.4128 6.4128 6.4220 6.4220 6.6217 6.6217 6.6278 6.6278 6.7074 6.7074 7.0438 7.0438 7.4720 7.4720 7.4877 7.4877 7.8420 7.8420 7.9635 7.9635 7.9663 7.9663 8.4459 8.4459 8.4530 8.4530 11.5122 11.5122 11.5185 11.5185 12.0024 12.0024 12.1861 12.1861 12.2015 12.2015 12.3215 12.3215 12.3988 12.3988 12.4205 12.4205 12.5595 12.5595 12.5990 12.5990 12.6021 12.6021 12.6189 12.6189 13.6013 13.6013 14.0428 14.0428 14.4006 14.4006 14.4101 14.4101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4031 0.4031 0.1790 0.1790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0816 ( 6213 PWs) bands (ev): -53.3782 -53.3782 -53.3553 -53.3553 -53.3534 -53.3534 -53.3534 -53.3534 -27.8482 -27.8482 -27.8018 -27.8018 -27.7990 -27.7990 -27.7222 -27.7222 -27.0675 -27.0675 -27.0477 -27.0477 -26.9727 -26.9727 -26.9618 -26.9618 -26.8952 -26.8952 -26.8855 -26.8855 -26.8575 -26.8575 -26.8512 -26.8512 -8.7432 -8.7432 -7.8317 -7.8317 -7.7380 -7.7380 -7.7342 -7.7342 -7.6977 -7.6977 -7.4403 -7.4403 -7.4304 -7.4304 -7.4301 -7.4301 2.4067 2.4067 2.4518 2.4518 2.4737 2.4737 2.5069 2.5069 2.9003 2.9003 2.9622 2.9622 3.0760 3.0760 3.1326 3.1326 3.2261 3.2261 3.2273 3.2273 3.4755 3.4755 4.5568 4.5568 4.5855 4.5855 4.5863 4.5863 4.8753 4.8753 5.6575 5.6575 5.6612 5.6612 5.9955 5.9955 5.9997 5.9997 6.3209 6.3209 6.3944 6.3944 6.3976 6.3976 6.8656 6.8656 7.0223 7.0223 7.0268 7.0268 7.3074 7.3074 7.5031 7.5031 7.5152 7.5152 7.7095 7.7095 7.7139 7.7139 7.7219 7.7219 8.0142 8.0142 8.5867 8.5867 8.5943 8.5943 11.2270 11.2270 11.2286 11.2286 11.7483 11.7483 12.0821 12.0821 12.0916 12.0916 12.1623 12.1623 12.5300 12.5300 12.5444 12.5444 12.5730 12.5730 12.6000 12.6000 12.6038 12.6038 12.6185 12.6185 12.8715 12.8715 14.2418 14.2418 14.4530 14.4530 14.4655 14.4655 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9993 0.9993 0.9986 0.9986 0.7950 0.7950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6214 PWs) bands (ev): -53.3775 -53.3775 -53.3560 -53.3560 -53.3534 -53.3534 -53.3534 -53.3534 -27.8453 -27.8453 -27.8037 -27.8037 -27.7959 -27.7959 -27.7244 -27.7244 -27.0638 -27.0638 -27.0494 -27.0494 -26.9667 -26.9667 -26.9662 -26.9662 -26.8942 -26.8942 -26.8902 -26.8902 -26.8561 -26.8561 -26.8548 -26.8548 -8.7150 -8.7150 -7.8571 -7.8571 -7.7275 -7.7275 -7.7271 -7.7271 -7.6888 -7.6888 -7.4547 -7.4547 -7.4413 -7.4413 -7.4405 -7.4405 2.4235 2.4235 2.4304 2.4304 2.4774 2.4774 2.4796 2.4796 2.9155 2.9155 2.9519 2.9519 3.0517 3.0517 3.0949 3.0949 3.2119 3.2119 3.2276 3.2276 3.5970 3.5970 4.4835 4.4835 4.6951 4.6951 4.7192 4.7192 4.9334 4.9334 5.6531 5.6531 5.6901 5.6901 5.9237 5.9237 6.0132 6.0132 6.2763 6.2763 6.2841 6.2841 6.5470 6.5470 6.8088 6.8088 7.0160 7.0160 7.0192 7.0192 7.4478 7.4478 7.4737 7.4737 7.4922 7.4922 7.4971 7.4971 7.6793 7.6793 7.7021 7.7021 8.0939 8.0939 8.4398 8.4398 8.4423 8.4423 11.2561 11.2561 11.3269 11.3269 11.8490 11.8490 12.0682 12.0682 12.1500 12.1500 12.1548 12.1548 12.4968 12.4968 12.5585 12.5585 12.5868 12.5868 12.5964 12.5964 12.6172 12.6172 12.6208 12.6208 12.8936 12.8936 13.8539 13.8539 14.5553 14.5553 14.5601 14.5601 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9057 0.9057 0.8707 0.8707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4082 ( 6211 PWs) bands (ev): -53.3739 -53.3739 -53.3596 -53.3596 -53.3534 -53.3534 -53.3534 -53.3534 -27.8337 -27.8337 -27.8041 -27.8041 -27.7865 -27.7865 -27.7369 -27.7369 -27.0635 -27.0635 -27.0323 -27.0323 -26.9793 -26.9793 -26.9520 -26.9520 -26.9101 -26.9101 -26.8907 -26.8907 -26.8684 -26.8684 -26.8552 -26.8552 -8.5571 -8.5571 -7.9956 -7.9956 -7.6943 -7.6943 -7.6829 -7.6829 -7.6783 -7.6783 -7.5041 -7.5041 -7.4878 -7.4878 -7.4797 -7.4797 2.3033 2.3033 2.4096 2.4096 2.4722 2.4722 2.4838 2.4838 2.8657 2.8657 2.9581 2.9581 3.0455 3.0455 3.0724 3.0724 3.1824 3.1824 3.2149 3.2149 4.0308 4.0308 4.6666 4.6666 5.0644 5.0644 5.1068 5.1068 5.3930 5.3930 5.6328 5.6328 5.7010 5.7010 5.8260 5.8260 5.8399 5.8399 6.1763 6.1763 6.2068 6.2068 6.3925 6.3925 6.5606 6.5606 6.6991 6.6991 6.9211 6.9211 7.0416 7.0416 7.2615 7.2615 7.3545 7.3545 7.4578 7.4578 7.6426 7.6426 7.8188 7.8188 7.8427 7.8427 8.2988 8.2988 8.3239 8.3239 11.5259 11.5259 11.6143 11.6143 12.0368 12.0368 12.1079 12.1079 12.2400 12.2400 12.3165 12.3165 12.4174 12.4174 12.4311 12.4311 12.5882 12.5882 12.6077 12.6077 12.6288 12.6288 12.6459 12.6459 13.2576 13.2576 13.5524 13.5524 14.4400 14.4400 14.4694 14.4694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.5715 ( 6237 PWs) bands (ev): -53.3719 -53.3719 -53.3616 -53.3616 -53.3534 -53.3534 -53.3534 -53.3534 -27.8296 -27.8296 -27.8034 -27.8034 -27.7809 -27.7809 -27.7442 -27.7442 -27.0659 -27.0659 -27.0094 -27.0094 -26.9992 -26.9992 -26.9439 -26.9439 -26.9172 -26.9172 -26.8878 -26.8878 -26.8772 -26.8772 -26.8548 -26.8548 -8.4626 -8.4626 -8.0811 -8.0811 -7.6932 -7.6932 -7.6770 -7.6770 -7.6587 -7.6587 -7.5130 -7.5130 -7.5090 -7.5090 -7.4959 -7.4959 2.2516 2.2516 2.4153 2.4153 2.4669 2.4669 2.4835 2.4835 2.8440 2.8440 2.9602 2.9602 3.0302 3.0302 3.0847 3.0847 3.1666 3.1666 3.2039 3.2039 4.3769 4.3769 4.7646 4.7646 5.1879 5.1879 5.2763 5.2763 5.5007 5.5007 5.5351 5.5351 5.7104 5.7104 5.7432 5.7432 5.9698 5.9698 6.1795 6.1795 6.2066 6.2066 6.2483 6.2483 6.4218 6.4218 6.5269 6.5269 6.6460 6.6460 6.9197 6.9197 7.0587 7.0587 7.3149 7.3149 7.4009 7.4009 7.7361 7.7361 7.8537 7.8537 7.9905 7.9905 8.0905 8.0905 8.3740 8.3740 11.6612 11.6612 11.7313 11.7313 12.0750 12.0750 12.2048 12.2048 12.2178 12.2178 12.3284 12.3284 12.3538 12.3538 12.3739 12.3739 12.5984 12.5984 12.6260 12.6260 12.6364 12.6364 12.6639 12.6639 13.5504 13.5504 13.5940 13.5940 14.2921 14.2921 14.3188 14.3188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1462 0.1462 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.3266 ( 6227 PWs) bands (ev): -53.3755 -53.3755 -53.3581 -53.3581 -53.3534 -53.3534 -53.3534 -53.3534 -27.8386 -27.8386 -27.8025 -27.8025 -27.7917 -27.7917 -27.7315 -27.7315 -27.0661 -27.0661 -27.0352 -27.0352 -26.9792 -26.9792 -26.9537 -26.9537 -26.9070 -26.9070 -26.8868 -26.8868 -26.8665 -26.8665 -26.8532 -26.8532 -8.6233 -8.6233 -7.9336 -7.9336 -7.7151 -7.7151 -7.7021 -7.7021 -7.6877 -7.6877 -7.4863 -7.4863 -7.4646 -7.4646 -7.4566 -7.4566 2.3178 2.3178 2.4329 2.4329 2.4761 2.4761 2.4865 2.4865 2.8654 2.8654 2.9730 2.9730 3.0182 3.0182 3.1029 3.1029 3.1979 3.1979 3.2236 3.2236 3.8610 3.8610 4.6847 4.6847 4.7994 4.7994 5.0269 5.0269 5.2792 5.2792 5.6130 5.6130 5.6865 5.6865 5.8057 5.8057 5.8950 5.8950 6.2648 6.2648 6.3191 6.3191 6.3506 6.3506 6.4143 6.4143 6.9186 6.9186 7.0385 7.0385 7.2490 7.2490 7.2594 7.2594 7.3592 7.3592 7.5022 7.5022 7.7115 7.7115 7.7724 7.7724 7.8931 7.8931 8.2249 8.2249 8.5800 8.5800 11.4488 11.4488 11.4655 11.4655 11.9503 11.9503 12.1219 12.1219 12.2353 12.2353 12.2727 12.2727 12.4236 12.4236 12.4447 12.4447 12.5967 12.5967 12.6076 12.6076 12.6161 12.6161 12.6310 12.6310 13.2298 13.2298 13.9100 13.9100 14.2964 14.2964 14.4960 14.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0179 0.0179 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1633 ( 6222 PWs) bands (ev): -53.3743 -53.3743 -53.3592 -53.3592 -53.3534 -53.3534 -53.3534 -53.3534 -27.8363 -27.8363 -27.8007 -27.8007 -27.7889 -27.7889 -27.7360 -27.7360 -27.0686 -27.0686 -27.0213 -27.0213 -26.9896 -26.9896 -26.9477 -26.9477 -26.9127 -26.9127 -26.8890 -26.8890 -26.8696 -26.8696 -26.8521 -26.8521 -8.5644 -8.5644 -7.9989 -7.9989 -7.6980 -7.6980 -7.6905 -7.6905 -7.6853 -7.6853 -7.4834 -7.4834 -7.4804 -7.4804 -7.4769 -7.4769 2.2758 2.2758 2.4177 2.4177 2.4840 2.4840 2.4954 2.4954 2.8512 2.8512 2.9340 2.9340 3.0576 3.0576 3.0845 3.0845 3.1918 3.1918 3.2125 3.2125 4.0222 4.0222 4.8132 4.8132 5.0637 5.0637 5.0925 5.0925 5.5612 5.5612 5.5866 5.5866 5.6392 5.6392 5.7439 5.7439 5.7634 5.7634 6.2401 6.2401 6.3886 6.3886 6.4128 6.4128 6.4220 6.4220 6.6217 6.6217 6.6278 6.6278 6.7074 6.7074 7.0438 7.0438 7.4720 7.4720 7.4876 7.4876 7.8420 7.8420 7.9635 7.9635 7.9663 7.9663 8.4459 8.4459 8.4530 8.4530 11.5122 11.5122 11.5185 11.5185 12.0023 12.0023 12.1861 12.1861 12.2015 12.2015 12.3215 12.3215 12.3988 12.3988 12.4205 12.4205 12.5595 12.5595 12.5990 12.5990 12.6021 12.6021 12.6189 12.6189 13.6013 13.6013 14.0428 14.0428 14.4006 14.4006 14.4101 14.4101 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4031 0.4031 0.1789 0.1789 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.0816 ( 6211 PWs) bands (ev): -53.3739 -53.3739 -53.3596 -53.3596 -53.3534 -53.3534 -53.3534 -53.3534 -27.8337 -27.8337 -27.8041 -27.8041 -27.7865 -27.7865 -27.7369 -27.7369 -27.0635 -27.0635 -27.0323 -27.0323 -26.9793 -26.9793 -26.9520 -26.9520 -26.9101 -26.9101 -26.8907 -26.8907 -26.8684 -26.8684 -26.8552 -26.8552 -8.5571 -8.5571 -7.9956 -7.9956 -7.6943 -7.6943 -7.6829 -7.6829 -7.6783 -7.6783 -7.5041 -7.5041 -7.4878 -7.4878 -7.4797 -7.4797 2.3033 2.3033 2.4096 2.4096 2.4722 2.4722 2.4838 2.4838 2.8657 2.8657 2.9581 2.9581 3.0455 3.0455 3.0724 3.0724 3.1824 3.1824 3.2149 3.2149 4.0308 4.0308 4.6666 4.6666 5.0644 5.0644 5.1068 5.1068 5.3930 5.3930 5.6328 5.6328 5.7010 5.7010 5.8260 5.8260 5.8399 5.8399 6.1763 6.1763 6.2068 6.2068 6.3925 6.3925 6.5606 6.5606 6.6991 6.6991 6.9211 6.9211 7.0416 7.0416 7.2615 7.2615 7.3545 7.3545 7.4578 7.4578 7.6426 7.6426 7.8188 7.8188 7.8427 7.8427 8.2988 8.2988 8.3239 8.3239 11.5259 11.5259 11.6143 11.6143 12.0368 12.0368 12.1079 12.1079 12.2400 12.2400 12.3165 12.3165 12.4174 12.4174 12.4311 12.4311 12.5882 12.5882 12.6076 12.6076 12.6288 12.6288 12.6459 12.6459 13.2576 13.2576 13.5524 13.5524 14.4400 14.4400 14.4694 14.4694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.3266 ( 6214 PWs) bands (ev): -53.3709 -53.3709 -53.3627 -53.3627 -53.3534 -53.3534 -53.3534 -53.3534 -27.8241 -27.8241 -27.8095 -27.8095 -27.7760 -27.7760 -27.7474 -27.7474 -27.0501 -27.0501 -27.0428 -27.0428 -26.9628 -26.9628 -26.9620 -26.9620 -26.9084 -26.9084 -26.9036 -26.9036 -26.8642 -26.8642 -26.8629 -26.8629 -8.4370 -8.4370 -8.1097 -8.1097 -7.6447 -7.6447 -7.6442 -7.6442 -7.6398 -7.6398 -7.5572 -7.5572 -7.5326 -7.5326 -7.5285 -7.5285 2.3254 2.3254 2.3423 2.3423 2.4658 2.4658 2.4782 2.4782 2.9038 2.9038 2.9197 2.9197 3.0746 3.0746 3.0785 3.0785 3.1648 3.1648 3.1910 3.1910 4.2072 4.2072 4.5302 4.5302 5.2900 5.2900 5.3044 5.3044 5.5159 5.5159 5.6914 5.6914 5.8104 5.8104 5.8542 5.8542 6.0179 6.0179 6.1687 6.1687 6.1727 6.1727 6.2188 6.2188 6.5953 6.5953 6.5987 6.5987 6.8236 6.8236 7.0305 7.0305 7.1453 7.1453 7.2332 7.2332 7.4127 7.4127 7.4192 7.4192 7.8213 7.8213 7.8335 7.8335 8.1051 8.1051 8.1053 8.1053 11.6486 11.6486 11.8861 11.8861 11.9541 11.9541 12.2260 12.2260 12.3017 12.3017 12.3037 12.3037 12.3452 12.3452 12.4970 12.4970 12.5731 12.5731 12.5737 12.5737 12.6916 12.6916 12.6950 12.6950 13.0452 13.0452 13.0500 13.0500 14.2596 14.2596 14.2684 14.2684 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0347 0.0347 0.0001 0.0001 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.6532 ( 6231 PWs) bands (ev): -53.3681 -53.3681 -53.3655 -53.3655 -53.3534 -53.3534 -53.3534 -53.3534 -27.8208 -27.8208 -27.8096 -27.8096 -27.7680 -27.7680 -27.7567 -27.7567 -27.0584 -27.0584 -27.0237 -27.0237 -26.9835 -26.9835 -26.9467 -26.9467 -26.9168 -26.9168 -26.8961 -26.8961 -26.8750 -26.8750 -26.8590 -26.8590 -8.3131 -8.3131 -8.2217 -8.2217 -7.6686 -7.6686 -7.6376 -7.6376 -7.6122 -7.6122 -7.5606 -7.5606 -7.5470 -7.5470 -7.5395 -7.5395 2.2665 2.2665 2.3703 2.3703 2.4648 2.4648 2.4757 2.4757 2.8605 2.8605 2.9623 2.9623 3.0581 3.0581 3.0985 3.0985 3.1448 3.1448 3.1798 3.1798 4.5086 4.5086 4.6278 4.6278 5.1643 5.1643 5.4276 5.4276 5.6033 5.6033 5.6494 5.6494 5.7339 5.7339 5.8342 5.8342 6.0958 6.0958 6.1643 6.1643 6.1909 6.1909 6.2239 6.2239 6.4276 6.4276 6.5496 6.5496 6.7776 6.7776 6.8066 6.8066 7.0918 7.0918 7.1374 7.1374 7.4263 7.4263 7.5676 7.5676 7.8171 7.8171 7.8653 7.8653 7.9273 7.9273 8.1330 8.1330 11.8109 11.8109 11.9412 11.9412 12.0496 12.0496 12.1677 12.1677 12.1913 12.1913 12.3115 12.3115 12.4107 12.4107 12.4426 12.4426 12.5797 12.5797 12.6630 12.6630 12.6877 12.6877 12.6931 12.6931 13.1096 13.1096 13.1462 13.1462 14.1712 14.1712 14.2067 14.2067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7234 0.7234 0.3162 0.3162 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.4082 ( 6237 PWs) bands (ev): -53.3719 -53.3719 -53.3616 -53.3616 -53.3534 -53.3534 -53.3534 -53.3534 -27.8296 -27.8296 -27.8034 -27.8034 -27.7809 -27.7809 -27.7442 -27.7442 -27.0659 -27.0659 -27.0094 -27.0094 -26.9992 -26.9992 -26.9439 -26.9439 -26.9172 -26.9172 -26.8878 -26.8878 -26.8772 -26.8772 -26.8548 -26.8548 -8.4626 -8.4626 -8.0811 -8.0811 -7.6932 -7.6932 -7.6770 -7.6770 -7.6587 -7.6587 -7.5130 -7.5130 -7.5090 -7.5090 -7.4959 -7.4959 2.2516 2.2516 2.4153 2.4153 2.4669 2.4669 2.4835 2.4835 2.8440 2.8440 2.9602 2.9602 3.0302 3.0302 3.0847 3.0847 3.1666 3.1666 3.2039 3.2039 4.3769 4.3769 4.7646 4.7646 5.1879 5.1879 5.2763 5.2763 5.5007 5.5007 5.5351 5.5351 5.7104 5.7104 5.7432 5.7432 5.9698 5.9698 6.1795 6.1795 6.2066 6.2066 6.2483 6.2483 6.4218 6.4218 6.5269 6.5269 6.6460 6.6460 6.9197 6.9197 7.0587 7.0587 7.3149 7.3149 7.4009 7.4009 7.7361 7.7361 7.8537 7.8537 7.9905 7.9905 8.0905 8.0905 8.3740 8.3740 11.6612 11.6612 11.7313 11.7313 12.0750 12.0750 12.2048 12.2048 12.2178 12.2178 12.3284 12.3284 12.3538 12.3538 12.3739 12.3739 12.5984 12.5984 12.6260 12.6260 12.6364 12.6364 12.6639 12.6639 13.5504 13.5504 13.5940 13.5940 14.2921 14.2921 14.3188 14.3188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1462 0.1462 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6211 PWs) bands (ev): -53.3739 -53.3739 -53.3596 -53.3596 -53.3534 -53.3534 -53.3534 -53.3534 -27.8337 -27.8337 -27.8041 -27.8041 -27.7865 -27.7865 -27.7369 -27.7369 -27.0635 -27.0635 -27.0323 -27.0323 -26.9793 -26.9793 -26.9520 -26.9520 -26.9101 -26.9101 -26.8907 -26.8907 -26.8684 -26.8684 -26.8552 -26.8552 -8.5571 -8.5571 -7.9956 -7.9956 -7.6943 -7.6943 -7.6829 -7.6829 -7.6783 -7.6783 -7.5041 -7.5041 -7.4878 -7.4878 -7.4797 -7.4797 2.3033 2.3033 2.4096 2.4096 2.4722 2.4722 2.4838 2.4838 2.8657 2.8657 2.9581 2.9581 3.0455 3.0455 3.0724 3.0724 3.1824 3.1824 3.2149 3.2149 4.0308 4.0308 4.6666 4.6666 5.0644 5.0644 5.1068 5.1068 5.3930 5.3930 5.6328 5.6328 5.7010 5.7010 5.8260 5.8260 5.8399 5.8399 6.1763 6.1763 6.2068 6.2068 6.3925 6.3925 6.5606 6.5606 6.6991 6.6991 6.9210 6.9210 7.0416 7.0416 7.2615 7.2615 7.3545 7.3545 7.4578 7.4578 7.6426 7.6426 7.8188 7.8188 7.8427 7.8427 8.2988 8.2988 8.3239 8.3239 11.5259 11.5259 11.6143 11.6143 12.0368 12.0368 12.1079 12.1079 12.2400 12.2400 12.3165 12.3165 12.4174 12.4174 12.4311 12.4311 12.5882 12.5882 12.6077 12.6077 12.6288 12.6288 12.6459 12.6459 13.2576 13.2576 13.5524 13.5524 14.4400 14.4400 14.4694 14.4694 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9953 0.9953 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6227 PWs) bands (ev): -53.3755 -53.3755 -53.3581 -53.3581 -53.3534 -53.3534 -53.3534 -53.3534 -27.8386 -27.8386 -27.8025 -27.8025 -27.7917 -27.7917 -27.7315 -27.7315 -27.0661 -27.0661 -27.0352 -27.0352 -26.9792 -26.9792 -26.9537 -26.9537 -26.9070 -26.9070 -26.8868 -26.8868 -26.8665 -26.8665 -26.8532 -26.8532 -8.6233 -8.6233 -7.9336 -7.9336 -7.7151 -7.7151 -7.7021 -7.7021 -7.6877 -7.6877 -7.4863 -7.4863 -7.4646 -7.4646 -7.4566 -7.4566 2.3178 2.3178 2.4329 2.4329 2.4761 2.4761 2.4865 2.4865 2.8654 2.8654 2.9730 2.9730 3.0182 3.0182 3.1029 3.1029 3.1979 3.1979 3.2236 3.2236 3.8610 3.8610 4.6847 4.6847 4.7995 4.7995 5.0269 5.0269 5.2792 5.2792 5.6130 5.6130 5.6865 5.6865 5.8057 5.8057 5.8950 5.8950 6.2648 6.2648 6.3192 6.3192 6.3506 6.3506 6.4143 6.4143 6.9186 6.9186 7.0385 7.0385 7.2490 7.2490 7.2594 7.2594 7.3592 7.3592 7.5022 7.5022 7.7115 7.7115 7.7724 7.7724 7.8931 7.8931 8.2249 8.2249 8.5800 8.5800 11.4488 11.4488 11.4655 11.4655 11.9503 11.9503 12.1219 12.1219 12.2353 12.2353 12.2727 12.2727 12.4236 12.4236 12.4447 12.4447 12.5967 12.5967 12.6076 12.6076 12.6161 12.6161 12.6310 12.6310 13.2298 13.2298 13.9100 13.9100 14.2964 14.2964 14.4960 14.4960 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9870 0.9870 0.0179 0.0179 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6237 PWs) bands (ev): -53.3701 -53.3701 -53.3634 -53.3634 -53.3534 -53.3534 -53.3534 -53.3534 -27.8246 -27.8246 -27.8068 -27.8068 -27.7749 -27.7749 -27.7500 -27.7500 -27.0620 -27.0620 -27.0173 -27.0173 -26.9907 -26.9907 -26.9447 -26.9447 -26.9175 -26.9175 -26.8896 -26.8896 -26.8785 -26.8785 -26.8573 -26.8573 -8.3962 -8.3962 -8.1376 -8.1376 -7.6807 -7.6807 -7.6696 -7.6696 -7.6308 -7.6308 -7.5398 -7.5398 -7.5302 -7.5302 -7.5115 -7.5115 2.2611 2.2611 2.3912 2.3912 2.4618 2.4618 2.4762 2.4762 2.8498 2.8498 2.9871 2.9871 3.0303 3.0303 3.0833 3.0833 3.1439 3.1439 3.2009 3.2009 4.4964 4.4964 4.7218 4.7218 5.1652 5.1652 5.2334 5.2334 5.5594 5.5594 5.5786 5.5786 5.7553 5.7553 5.8375 5.8375 5.9941 5.9941 6.0977 6.0977 6.1435 6.1435 6.3693 6.3693 6.4224 6.4224 6.5428 6.5428 6.7972 6.7972 6.9040 6.9040 7.1187 7.1187 7.2337 7.2337 7.4620 7.4620 7.5773 7.5773 7.7573 7.7573 7.8617 7.8617 8.0236 8.0236 8.1887 8.1887 11.7789 11.7789 11.8744 11.8744 12.0661 12.0661 12.1378 12.1378 12.2188 12.2188 12.2767 12.2767 12.4006 12.4006 12.4291 12.4291 12.6227 12.6227 12.6391 12.6391 12.6662 12.6662 12.6916 12.6916 13.2915 13.2915 13.3049 13.3049 14.1896 14.1896 14.2211 14.2211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9592 0.9592 0.0576 0.0576 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6237 PWs) bands (ev): -53.3719 -53.3719 -53.3616 -53.3616 -53.3534 -53.3534 -53.3534 -53.3534 -27.8296 -27.8296 -27.8034 -27.8034 -27.7809 -27.7809 -27.7442 -27.7442 -27.0659 -27.0659 -27.0094 -27.0094 -26.9992 -26.9992 -26.9439 -26.9439 -26.9172 -26.9172 -26.8878 -26.8878 -26.8772 -26.8772 -26.8548 -26.8548 -8.4626 -8.4626 -8.0811 -8.0811 -7.6932 -7.6932 -7.6770 -7.6770 -7.6587 -7.6587 -7.5130 -7.5130 -7.5090 -7.5090 -7.4959 -7.4959 2.2516 2.2516 2.4153 2.4153 2.4669 2.4669 2.4835 2.4835 2.8440 2.8440 2.9602 2.9602 3.0302 3.0302 3.0847 3.0847 3.1666 3.1666 3.2039 3.2039 4.3769 4.3769 4.7646 4.7646 5.1879 5.1879 5.2763 5.2763 5.5007 5.5007 5.5351 5.5351 5.7104 5.7104 5.7432 5.7432 5.9698 5.9698 6.1796 6.1796 6.2066 6.2066 6.2483 6.2483 6.4218 6.4218 6.5269 6.5269 6.6460 6.6460 6.9197 6.9197 7.0587 7.0587 7.3149 7.3149 7.4009 7.4009 7.7361 7.7361 7.8537 7.8537 7.9905 7.9905 8.0905 8.0905 8.3740 8.3740 11.6612 11.6612 11.7313 11.7313 12.0750 12.0750 12.2048 12.2048 12.2178 12.2178 12.3284 12.3284 12.3538 12.3538 12.3739 12.3739 12.5984 12.5984 12.6260 12.6260 12.6364 12.6364 12.6639 12.6639 13.5504 13.5504 13.5940 13.5940 14.2921 14.2921 14.3188 14.3188 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.1462 0.1462 0.0616 0.0616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6237 PWs) bands (ev): -53.3701 -53.3701 -53.3634 -53.3634 -53.3534 -53.3534 -53.3534 -53.3534 -27.8246 -27.8246 -27.8068 -27.8068 -27.7749 -27.7749 -27.7500 -27.7500 -27.0620 -27.0620 -27.0173 -27.0173 -26.9907 -26.9907 -26.9447 -26.9447 -26.9175 -26.9175 -26.8896 -26.8896 -26.8785 -26.8785 -26.8573 -26.8573 -8.3962 -8.3962 -8.1376 -8.1376 -7.6807 -7.6807 -7.6696 -7.6696 -7.6308 -7.6308 -7.5398 -7.5398 -7.5302 -7.5302 -7.5115 -7.5115 2.2611 2.2611 2.3912 2.3912 2.4618 2.4618 2.4762 2.4762 2.8498 2.8498 2.9871 2.9871 3.0303 3.0303 3.0833 3.0833 3.1439 3.1439 3.2009 3.2009 4.4964 4.4964 4.7218 4.7218 5.1652 5.1652 5.2334 5.2334 5.5594 5.5594 5.5786 5.5786 5.7553 5.7553 5.8375 5.8375 5.9941 5.9941 6.0977 6.0977 6.1435 6.1435 6.3693 6.3693 6.4224 6.4224 6.5428 6.5428 6.7972 6.7972 6.9040 6.9040 7.1187 7.1187 7.2337 7.2337 7.4620 7.4620 7.5773 7.5773 7.7573 7.7573 7.8617 7.8617 8.0236 8.0236 8.1887 8.1887 11.7789 11.7789 11.8744 11.8744 12.0661 12.0661 12.1378 12.1378 12.2188 12.2188 12.2767 12.2767 12.4006 12.4006 12.4291 12.4291 12.6227 12.6227 12.6391 12.6391 12.6662 12.6662 12.6916 12.6916 13.2915 13.2915 13.3049 13.3049 14.1896 14.1896 14.2211 14.2211 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9998 0.9998 0.9592 0.9592 0.0576 0.0576 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 6231 PWs) bands (ev): -53.3680 -53.3680 -53.3655 -53.3655 -53.3534 -53.3534 -53.3534 -53.3534 -27.8208 -27.8208 -27.8096 -27.8096 -27.7680 -27.7680 -27.7567 -27.7567 -27.0584 -27.0584 -27.0237 -27.0237 -26.9835 -26.9835 -26.9467 -26.9467 -26.9168 -26.9168 -26.8961 -26.8961 -26.8750 -26.8750 -26.8590 -26.8590 -8.3131 -8.3131 -8.2217 -8.2217 -7.6686 -7.6686 -7.6376 -7.6376 -7.6122 -7.6122 -7.5606 -7.5606 -7.5470 -7.5470 -7.5395 -7.5395 2.2665 2.2665 2.3703 2.3703 2.4648 2.4648 2.4757 2.4757 2.8605 2.8605 2.9623 2.9623 3.0581 3.0581 3.0985 3.0985 3.1448 3.1448 3.1798 3.1798 4.5086 4.5086 4.6278 4.6278 5.1643 5.1643 5.4276 5.4276 5.6033 5.6033 5.6494 5.6494 5.7339 5.7339 5.8342 5.8342 6.0958 6.0958 6.1643 6.1643 6.1909 6.1909 6.2239 6.2239 6.4276 6.4276 6.5496 6.5496 6.7776 6.7776 6.8066 6.8066 7.0918 7.0918 7.1374 7.1374 7.4263 7.4263 7.5676 7.5676 7.8171 7.8171 7.8653 7.8653 7.9273 7.9273 8.1330 8.1330 11.8109 11.8109 11.9412 11.9412 12.0496 12.0496 12.1677 12.1677 12.1913 12.1913 12.3115 12.3115 12.4107 12.4107 12.4426 12.4426 12.5797 12.5797 12.6630 12.6630 12.6877 12.6877 12.6931 12.6931 13.1096 13.1096 13.1462 13.1462 14.1711 14.1711 14.2067 14.2067 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7234 0.7234 0.3162 0.3162 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.1808 ev ! total energy = -1042.78348906 Ry Harris-Foulkes estimate = -1042.78348906 Ry estimated scf accuracy < 2.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -407.62407177 Ry hartree contribution = 279.03913279 Ry xc contribution = -186.84524971 Ry ewald contribution = -727.35229776 Ry smearing contrib. (-TS) = -0.00100261 Ry convergence has been achieved in 20 iterations Writing output data file V2CdO4.save init_run : 4.62s CPU 5.11s WALL ( 1 calls) electrons : 252.54s CPU 261.72s WALL ( 1 calls) Called by init_run: wfcinit : 3.60s CPU 3.81s WALL ( 1 calls) potinit : 0.07s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 213.31s CPU 216.18s WALL ( 20 calls) sum_band : 34.02s CPU 36.98s WALL ( 20 calls) v_of_rho : 0.42s CPU 0.42s WALL ( 21 calls) v_h : 0.04s CPU 0.03s WALL ( 21 calls) v_xc : 0.38s CPU 0.38s WALL ( 21 calls) newd : 4.51s CPU 7.76s WALL ( 21 calls) mix_rho : 0.25s CPU 0.24s WALL ( 20 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.41s WALL ( 779 calls) cegterg : 207.86s CPU 209.82s WALL ( 380 calls) Called by sum_band: sum_band:bec : 3.35s CPU 3.36s WALL ( 380 calls) addusdens : 3.57s CPU 6.29s WALL ( 20 calls) Called by *egterg: h_psi : 111.88s CPU 112.81s WALL ( 1868 calls) s_psi : 12.05s CPU 12.02s WALL ( 1868 calls) g_psi : 0.19s CPU 0.18s WALL ( 1469 calls) cdiaghg : 65.14s CPU 65.98s WALL ( 1849 calls) cegterg:over : 7.50s CPU 7.44s WALL ( 1469 calls) cegterg:upda : 6.42s CPU 6.52s WALL ( 1469 calls) cegterg:last : 2.31s CPU 2.31s WALL ( 380 calls) cdiaghg:chol : 4.10s CPU 4.20s WALL ( 1849 calls) cdiaghg:inve : 3.19s CPU 3.19s WALL ( 1849 calls) cdiaghg:para : 5.54s CPU 5.82s WALL ( 3698 calls) Called by h_psi: h_psi:vloc : 91.03s CPU 91.93s WALL ( 1868 calls) h_psi:vnl : 20.48s CPU 20.56s WALL ( 1868 calls) add_vuspsi : 10.97s CPU 10.84s WALL ( 1868 calls) General routines calbec : 13.37s CPU 13.61s WALL ( 2248 calls) fft : 0.77s CPU 0.80s WALL ( 635 calls) ffts : 0.06s CPU 0.05s WALL ( 164 calls) fftw : 97.67s CPU 98.80s WALL ( 674920 calls) interpolate : 0.26s CPU 0.27s WALL ( 164 calls) Parallel routines fft_scatter : 31.22s CPU 31.59s WALL ( 675719 calls) PWSCF : 4m22.21s CPU 4m34.28s WALL This run was terminated on: 16:56:59 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=