Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:31:47 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 Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 67 39 11 3484 1533 229 Max 69 40 12 3489 1556 235 Sum 2419 1417 397 125555 55595 8347 bravais-lattice index = 14 lattice parameter (alat) = 10.4313 a.u. unit-cell volume = 1275.0239 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 10.431287 celldm(2)= 1.000000 celldm(3)= 1.297101 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.297101 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.770950 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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. # 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 Ca read from file: /users/gautes/Pseudo/Ca.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 60bd286d514994a6a955285ae841e6ef Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1169 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) Ca 10.00 40.07800 Ca( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1927374), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3854749), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1927374), wk = 0.0416667 k( 6) = ( 0.0000000 0.1924501 -0.3854749), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1927374), wk = 0.0416667 k( 9) = ( 0.0000000 0.3849002 -0.3854749), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1927374), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3854749), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1927374), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3854749), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1927374), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3854749), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1927374), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3854749), wk = 0.0138889 k( 22) = ( 0.0000000 0.1924501 -0.1927374), wk = 0.0416667 k( 23) = ( 0.0000000 0.3849002 -0.1927374), wk = 0.0416667 k( 24) = ( -0.1666667 0.4811252 -0.1927374), wk = 0.0833333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0416667 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( 0.0000000 0.1666667 -0.2500000), wk = 0.0416667 k( 23) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0416667 k( 24) = ( -0.1666667 0.5000000 -0.2500000), wk = 0.0833333 Dense grid: 125555 G-vectors FFT dimensions: ( 60, 60, 80) Smooth grid: 55595 G-vectors FFT dimensions: ( 45, 45, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.72 Mb ( 404, 116) NL pseudopotentials 0.85 Mb ( 202, 276) Each V/rho on FFT grid 0.16 Mb ( 10800) Each G-vector array 0.03 Mb ( 3489) G-vector shells 0.01 Mb ( 1650) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.86 Mb ( 404, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.32 Mb ( 10800, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 95.97917, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 56.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 10.7 total cpu time spent up to now is 22.8 secs total energy = -581.15726673 Ry Harris-Foulkes estimate = -584.58881771 Ry estimated scf accuracy < 4.50640048 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 6.2 total cpu time spent up to now is 39.3 secs total energy = -572.79151264 Ry Harris-Foulkes estimate = -588.55484216 Ry estimated scf accuracy < 73.26555003 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.69E-03, avg # of iterations = 7.3 total cpu time spent up to now is 58.5 secs total energy = -583.57989808 Ry Harris-Foulkes estimate = -584.69951022 Ry estimated scf accuracy < 3.25173411 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-03, avg # of iterations = 1.2 total cpu time spent up to now is 65.1 secs total energy = -583.53918567 Ry Harris-Foulkes estimate = -583.77517376 Ry estimated scf accuracy < 1.05826361 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-03, avg # of iterations = 8.3 total cpu time spent up to now is 81.9 secs total energy = -583.79815468 Ry Harris-Foulkes estimate = -583.84594103 Ry estimated scf accuracy < 0.53579850 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.58E-04, avg # of iterations = 1.4 total cpu time spent up to now is 88.7 secs total energy = -583.70957597 Ry Harris-Foulkes estimate = -583.80364412 Ry estimated scf accuracy < 0.42512214 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 96.6 secs total energy = -583.68920146 Ry Harris-Foulkes estimate = -583.75149872 Ry estimated scf accuracy < 0.22711112 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.37E-04, avg # of iterations = 14.0 total cpu time spent up to now is 112.6 secs total energy = -583.68543949 Ry Harris-Foulkes estimate = -583.70476917 Ry estimated scf accuracy < 0.06542216 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.81E-05, avg # of iterations = 11.2 total cpu time spent up to now is 130.6 secs total energy = -583.69358548 Ry Harris-Foulkes estimate = -583.69625943 Ry estimated scf accuracy < 0.00790139 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.23E-06, avg # of iterations = 7.5 total cpu time spent up to now is 145.8 secs total energy = -583.69475668 Ry Harris-Foulkes estimate = -583.69523281 Ry estimated scf accuracy < 0.00087495 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.11E-07, avg # of iterations = 8.0 total cpu time spent up to now is 162.2 secs total energy = -583.69507712 Ry Harris-Foulkes estimate = -583.69545274 Ry estimated scf accuracy < 0.00077256 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.05E-07, avg # of iterations = 5.1 total cpu time spent up to now is 172.2 secs total energy = -583.69518010 Ry Harris-Foulkes estimate = -583.69518842 Ry estimated scf accuracy < 0.00003578 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.73E-08, avg # of iterations = 7.5 total cpu time spent up to now is 190.2 secs total energy = -583.69521576 Ry Harris-Foulkes estimate = -583.69522236 Ry estimated scf accuracy < 0.00001436 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.50E-08, avg # of iterations = 2.9 total cpu time spent up to now is 197.9 secs total energy = -583.69521568 Ry Harris-Foulkes estimate = -583.69521686 Ry estimated scf accuracy < 0.00000264 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.75E-09, avg # of iterations = 5.0 total cpu time spent up to now is 212.0 secs total energy = -583.69521771 Ry Harris-Foulkes estimate = -583.69521796 Ry estimated scf accuracy < 0.00000134 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.1 total cpu time spent up to now is 218.7 secs total energy = -583.69521755 Ry Harris-Foulkes estimate = -583.69521778 Ry estimated scf accuracy < 0.00000071 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.43E-10, avg # of iterations = 4.0 total cpu time spent up to now is 228.1 secs total energy = -583.69521768 Ry Harris-Foulkes estimate = -583.69521774 Ry estimated scf accuracy < 0.00000032 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-10, avg # of iterations = 2.6 total cpu time spent up to now is 236.0 secs total energy = -583.69521766 Ry Harris-Foulkes estimate = -583.69521770 Ry estimated scf accuracy < 0.00000021 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.20E-10, avg # of iterations = 1.9 total cpu time spent up to now is 243.1 secs total energy = -583.69521761 Ry Harris-Foulkes estimate = -583.69521767 Ry estimated scf accuracy < 0.00000011 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-10, avg # of iterations = 4.0 total cpu time spent up to now is 255.0 secs total energy = -583.69521765 Ry Harris-Foulkes estimate = -583.69521766 Ry estimated scf accuracy < 0.00000002 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 2.5 total cpu time spent up to now is 262.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7013 PWs) bands (ev): -34.2508 -34.2508 -34.1908 -34.1908 -32.5006 -32.5006 -31.2410 -31.2410 -15.6085 -15.6085 -15.4530 -15.4530 -15.3054 -15.3054 -15.1109 -15.1109 -15.0336 -15.0336 -14.9904 -14.9904 -13.9342 -13.9342 -13.6264 -13.6264 -13.5183 -13.5183 -12.6259 -12.6259 -12.3380 -12.3380 -12.2682 -12.2682 -11.8800 -11.8800 -11.0899 -11.0899 -10.0660 -10.0660 -10.0508 -10.0508 -9.8470 -9.8470 -9.8131 -9.8131 -9.1628 -9.1628 -9.0465 -9.0465 -0.0621 -0.0621 0.4160 0.4160 2.4297 2.4297 2.4681 2.4681 2.6122 2.6122 2.9523 2.9523 3.0843 3.0843 3.1157 3.1157 4.1506 4.1506 4.1586 4.1586 4.1614 4.1614 4.1631 4.1631 4.8550 4.8550 5.5042 5.5042 5.5262 5.5262 5.5714 5.5714 5.8205 5.8205 5.8463 5.8463 6.3808 6.3808 6.4653 6.4653 6.6820 6.6820 6.6994 6.6994 7.2116 7.2116 7.2349 7.2349 8.3376 8.3376 9.9203 9.9203 9.9205 9.9205 10.5061 10.5061 10.5065 10.5065 11.1989 11.1989 11.2003 11.2003 11.6084 11.6085 11.7311 11.7311 11.8260 11.8312 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 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 0.1927 ( 6918 PWs) bands (ev): -34.2508 -34.2508 -34.1907 -34.1907 -32.5006 -32.5006 -31.2410 -31.2410 -15.6084 -15.6084 -15.4531 -15.4531 -15.3053 -15.3053 -15.1108 -15.1108 -15.0347 -15.0347 -14.9912 -14.9912 -13.9316 -13.9316 -13.6251 -13.6251 -13.4931 -13.4931 -12.6754 -12.6754 -12.3962 -12.3962 -12.2726 -12.2726 -11.7354 -11.7354 -11.1469 -11.1469 -10.0348 -10.0348 -10.0169 -10.0169 -9.8759 -9.8759 -9.8440 -9.8440 -9.1571 -9.1571 -9.0665 -9.0665 -0.0277 -0.0277 0.3294 0.3294 2.4814 2.4814 2.5202 2.5202 2.7205 2.7205 3.0010 3.0010 3.0433 3.0433 3.0840 3.0840 4.0936 4.0936 4.1041 4.1041 4.2198 4.2198 4.2235 4.2235 4.8306 4.8306 5.3403 5.3403 5.5559 5.5559 5.5795 5.5795 5.8297 5.8297 5.8546 5.8546 6.3915 6.3915 6.4543 6.4543 6.6669 6.6669 6.6847 6.6847 7.1570 7.1570 7.1803 7.1803 8.4940 8.4940 9.9514 9.9514 9.9516 9.9516 10.5040 10.5040 10.5041 10.5041 11.2101 11.2101 11.2105 11.2105 11.6286 11.6286 11.7917 11.7917 11.7997 11.7997 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 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 0.0000-0.3855 ( 6918 PWs) bands (ev): -34.2508 -34.2508 -34.1907 -34.1907 -32.5005 -32.5005 -31.2410 -31.2410 -15.6084 -15.6084 -15.4534 -15.4534 -15.3053 -15.3053 -15.1107 -15.1107 -15.0360 -15.0360 -14.9924 -14.9924 -13.9292 -13.9292 -13.6238 -13.6238 -13.4649 -13.4649 -12.7323 -12.7323 -12.4286 -12.4286 -12.2771 -12.2771 -11.5811 -11.5811 -11.2356 -11.2356 -9.9797 -9.9797 -9.9580 -9.9580 -9.9287 -9.9287 -9.8999 -9.8999 -9.1402 -9.1402 -9.0974 -9.0974 0.0506 0.0506 0.1995 0.1995 2.5508 2.5508 2.5908 2.5908 2.8357 2.8357 2.9229 2.9229 2.9528 2.9528 3.2184 3.2184 4.0706 4.0706 4.0820 4.0820 4.2470 4.2470 4.2489 4.2489 4.7302 4.7302 5.1721 5.1721 5.6099 5.6099 5.6362 5.6362 5.8398 5.8398 5.8626 5.8626 6.4090 6.4090 6.4365 6.4365 6.6492 6.6492 6.6675 6.6675 7.1010 7.1010 7.1243 7.1243 8.6239 8.6239 9.9844 9.9844 9.9850 9.9850 10.5025 10.5025 10.5026 10.5026 11.2170 11.2170 11.2177 11.2177 11.6373 11.6373 11.7624 11.7624 11.7701 11.7701 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 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 0.1925-0.0000 ( 6954 PWs) bands (ev): -34.2470 -34.2470 -34.1942 -34.1942 -32.5011 -32.5011 -31.2409 -31.2409 -15.6087 -15.6087 -15.4750 -15.4750 -15.2861 -15.2861 -15.1161 -15.1161 -15.0221 -15.0221 -14.9876 -14.9876 -13.9375 -13.9375 -13.6328 -13.6328 -13.5098 -13.5098 -12.6324 -12.6324 -12.3443 -12.3443 -12.2910 -12.2910 -11.7570 -11.7570 -11.2006 -11.2006 -10.0616 -10.0616 -9.9957 -9.9957 -9.9062 -9.9062 -9.8257 -9.8257 -9.1474 -9.1474 -9.0563 -9.0563 0.1044 0.1044 0.4879 0.4879 2.5165 2.5165 2.5645 2.5645 2.6334 2.6334 2.8979 2.8979 2.9978 2.9978 3.1693 3.1693 4.1010 4.1010 4.1476 4.1476 4.2359 4.2359 4.2543 4.2543 4.9593 4.9593 5.2579 5.2579 5.4621 5.4621 5.5338 5.5338 5.6386 5.6386 5.7450 5.7450 6.2189 6.2189 6.3236 6.3236 6.6902 6.6902 6.7160 6.7160 7.0103 7.0103 7.2243 7.2243 8.6309 8.6309 9.7154 9.7154 9.8653 9.8653 10.4507 10.4507 10.5914 10.5914 11.1257 11.1257 11.3031 11.3031 11.6061 11.6061 11.7741 11.7741 11.9295 11.9298 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 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 0.1925 0.1927 ( 6956 PWs) bands (ev): -34.2470 -34.2470 -34.1942 -34.1942 -32.5011 -32.5011 -31.2410 -31.2410 -15.6088 -15.6088 -15.4752 -15.4752 -15.2862 -15.2862 -15.1162 -15.1162 -15.0235 -15.0235 -14.9886 -14.9886 -13.9350 -13.9350 -13.6313 -13.6313 -13.4854 -13.4854 -12.6713 -12.6713 -12.3945 -12.3945 -12.2933 -12.2933 -11.6461 -11.6461 -11.2299 -11.2299 -10.0341 -10.0341 -9.9842 -9.9842 -9.9288 -9.9288 -9.8510 -9.8510 -9.1461 -9.1461 -9.0725 -9.0725 0.1252 0.1252 0.4181 0.4181 2.5455 2.5455 2.5836 2.5836 2.7455 2.7455 2.8995 2.8995 3.0895 3.0895 3.1550 3.1550 4.0652 4.0652 4.1688 4.1688 4.2240 4.2240 4.2281 4.2281 4.8803 4.8803 5.1766 5.1766 5.4732 5.4732 5.5274 5.5274 5.6751 5.6751 5.7424 5.7424 6.2270 6.2270 6.3119 6.3119 6.6127 6.6127 6.7264 6.7264 7.0322 7.0322 7.1953 7.1953 8.7000 8.7000 9.7782 9.7782 9.8709 9.8709 10.4519 10.4519 10.5637 10.5637 11.1172 11.1172 11.3295 11.3295 11.6341 11.6342 11.7941 11.7941 11.9458 11.9459 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 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 0.1925-0.3855 ( 6944 PWs) bands (ev): -34.2470 -34.2470 -34.1942 -34.1942 -32.5010 -32.5010 -31.2410 -31.2410 -15.6088 -15.6088 -15.4754 -15.4754 -15.2863 -15.2863 -15.1162 -15.1162 -15.0249 -15.0249 -14.9897 -14.9897 -13.9325 -13.9325 -13.6298 -13.6298 -13.4584 -13.4584 -12.7156 -12.7156 -12.4265 -12.4265 -12.2987 -12.2987 -11.5255 -11.5255 -11.2828 -11.2828 -9.9770 -9.9770 -9.9609 -9.9609 -9.9521 -9.9521 -9.9131 -9.9131 -9.1383 -9.1383 -9.0976 -9.0976 0.1904 0.1904 0.3061 0.3061 2.5577 2.5577 2.6509 2.6509 2.8574 2.8574 2.9116 2.9116 3.0380 3.0380 3.2853 3.2853 4.0375 4.0375 4.1061 4.1061 4.1262 4.1262 4.2858 4.2858 4.7812 4.7812 5.1411 5.1411 5.5166 5.5166 5.5390 5.5390 5.6471 5.6471 5.7772 5.7772 6.2376 6.2376 6.2896 6.2896 6.6256 6.6256 6.6808 6.6808 7.0383 7.0383 7.1442 7.1442 8.7667 8.7667 9.7724 9.7724 9.9223 9.9223 10.4426 10.4426 10.5780 10.5780 11.1105 11.1105 11.3148 11.3148 11.6525 11.6525 11.7703 11.7703 12.0165 12.0165 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 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 0.3849-0.0000 ( 6920 PWs) bands (ev): -34.2374 -34.2374 -34.2031 -34.2031 -32.5021 -32.5021 -31.2408 -31.2408 -15.6043 -15.6043 -15.5065 -15.5065 -15.2593 -15.2593 -15.1346 -15.1346 -15.0007 -15.0007 -14.9825 -14.9825 -13.9423 -13.9423 -13.6424 -13.6424 -13.4918 -13.4918 -12.6472 -12.6472 -12.3603 -12.3603 -12.2851 -12.2851 -11.5744 -11.5744 -11.3474 -11.3474 -10.1376 -10.1376 -10.0660 -10.0660 -9.8475 -9.8475 -9.8233 -9.8233 -9.1163 -9.1163 -9.0750 -9.0750 0.4713 0.4713 0.6617 0.6617 2.4577 2.4577 2.7709 2.7709 2.8277 2.8277 2.8505 2.8505 2.9277 2.9277 3.2709 3.2709 4.0425 4.0425 4.2447 4.2447 4.3697 4.3697 4.4096 4.4096 4.7347 4.7347 4.9325 4.9325 5.2084 5.2084 5.2725 5.2725 5.3661 5.3661 5.5914 5.5914 6.0479 6.0479 6.1183 6.1183 6.5743 6.5743 6.7739 6.7739 6.8750 6.8750 7.1956 7.1956 9.1461 9.1461 9.3529 9.3529 9.8482 9.8482 10.2660 10.2660 10.5736 10.5736 11.3771 11.3771 11.4827 11.4827 11.5237 11.5237 11.6822 11.6822 11.9748 11.9749 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 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 0.3849 0.1927 ( 6944 PWs) bands (ev): -34.2374 -34.2374 -34.2031 -34.2031 -32.5021 -32.5021 -31.2409 -31.2409 -15.6044 -15.6044 -15.5068 -15.5068 -15.2594 -15.2594 -15.1349 -15.1349 -15.0023 -15.0023 -14.9837 -14.9837 -13.9396 -13.9396 -13.6404 -13.6404 -13.4685 -13.4685 -12.6728 -12.6728 -12.3902 -12.3902 -12.3005 -12.3005 -11.5089 -11.5089 -11.3500 -11.3500 -10.1079 -10.1079 -10.0358 -10.0358 -9.8868 -9.8868 -9.8510 -9.8510 -9.1253 -9.1253 -9.0844 -9.0844 0.4485 0.4485 0.6429 0.6429 2.4574 2.4574 2.7584 2.7584 2.8406 2.8406 2.9570 2.9570 3.0572 3.0572 3.3637 3.3637 4.0387 4.0387 4.1769 4.1769 4.2728 4.2728 4.3720 4.3720 4.6462 4.6462 4.8650 4.8650 5.1480 5.1480 5.3892 5.3892 5.4179 5.4179 5.6015 5.6015 6.0314 6.0314 6.1184 6.1184 6.5141 6.5141 6.7757 6.7757 6.9064 6.9064 7.1920 7.1920 9.1100 9.1100 9.4022 9.4022 9.8348 9.8348 10.2869 10.2869 10.5677 10.5677 11.3629 11.3629 11.5056 11.5056 11.5226 11.5226 11.7639 11.7639 11.9658 11.9658 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 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 0.3849-0.3855 ( 6956 PWs) bands (ev): -34.2374 -34.2374 -34.2031 -34.2031 -32.5020 -32.5020 -31.2409 -31.2409 -15.6045 -15.6045 -15.5071 -15.5071 -15.2596 -15.2596 -15.1352 -15.1352 -15.0039 -15.0039 -14.9847 -14.9847 -13.9369 -13.9369 -13.6383 -13.6383 -13.4436 -13.4436 -12.6985 -12.6985 -12.4158 -12.4158 -12.3157 -12.3157 -11.4582 -11.4582 -11.3492 -11.3492 -10.0296 -10.0296 -9.9686 -9.9686 -9.9543 -9.9543 -9.9241 -9.9241 -9.1329 -9.1329 -9.1026 -9.1026 0.4760 0.4760 0.5789 0.5789 2.5225 2.5225 2.7794 2.7794 2.8074 2.8074 3.0362 3.0362 3.2886 3.2886 3.3375 3.3375 3.9198 3.9198 3.9641 3.9641 4.2958 4.2958 4.4013 4.4013 4.6993 4.6993 4.7761 4.7761 5.1558 5.1558 5.4111 5.4111 5.4340 5.4340 5.5835 5.5835 6.0235 6.0235 6.1187 6.1187 6.6031 6.6031 6.7233 6.7233 6.8933 6.8933 7.1728 7.1728 9.1171 9.1171 9.3352 9.3352 9.8630 9.8630 10.2805 10.2805 10.6002 10.6002 11.3464 11.3464 11.5102 11.5102 11.5813 11.5813 11.7431 11.7431 11.9419 11.9419 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 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 = 0.0000-0.5774 0.0000 ( 6920 PWs) bands (ev): -34.2298 -34.2298 -34.2104 -34.2104 -32.5026 -32.5026 -31.2408 -31.2408 -15.5999 -15.5999 -15.5180 -15.5180 -15.2497 -15.2497 -15.1472 -15.1472 -14.9858 -14.9858 -14.9855 -14.9855 -13.9435 -13.9435 -13.6457 -13.6457 -13.4822 -13.4822 -12.6551 -12.6551 -12.3651 -12.3651 -12.2692 -12.2692 -11.5913 -11.5913 -11.2946 -11.2946 -10.2619 -10.2619 -10.0688 -10.0688 -9.8242 -9.8242 -9.7971 -9.7971 -9.0980 -9.0980 -9.0865 -9.0865 0.6387 0.6387 0.8196 0.8196 2.2776 2.2776 2.7898 2.7898 2.9203 2.9203 3.0320 3.0320 3.1054 3.1054 3.2482 3.2482 3.9414 3.9414 4.2898 4.2898 4.3984 4.3984 4.4049 4.4049 4.6469 4.6469 4.8972 4.8972 4.9026 4.9026 5.0174 5.0174 5.3854 5.3854 5.4878 5.4878 6.0110 6.0110 6.0573 6.0573 6.4625 6.4625 6.8169 6.8169 6.8946 6.8946 7.1665 7.1665 9.1518 9.1518 9.5774 9.5774 9.8708 9.8708 9.9637 9.9637 10.5090 10.5090 11.4675 11.4675 11.6089 11.6089 11.6486 11.6486 11.8271 11.8271 11.9754 11.9754 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 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 = 0.0000-0.5774 0.1927 ( 6942 PWs) bands (ev): -34.2298 -34.2298 -34.2104 -34.2104 -32.5026 -32.5026 -31.2409 -31.2409 -15.5999 -15.5999 -15.5184 -15.5184 -15.2498 -15.2498 -15.1476 -15.1476 -14.9876 -14.9876 -14.9865 -14.9865 -13.9407 -13.9407 -13.6434 -13.6434 -13.4598 -13.4598 -12.6755 -12.6755 -12.3865 -12.3865 -12.2910 -12.2910 -11.5436 -11.5436 -11.3059 -11.3059 -10.1895 -10.1895 -10.0314 -10.0314 -9.8624 -9.8624 -9.8495 -9.8495 -9.1099 -9.1099 -9.1006 -9.1006 0.6161 0.6161 0.8059 0.8059 2.3663 2.3663 2.8009 2.8009 2.9358 2.9358 2.9583 2.9583 3.2197 3.2197 3.3730 3.3730 3.9608 3.9608 4.1909 4.1909 4.2826 4.2826 4.4244 4.4244 4.6173 4.6173 4.7854 4.7854 4.8954 4.8954 5.0247 5.0247 5.4497 5.4497 5.5210 5.5210 5.9747 5.9747 6.0818 6.0818 6.5406 6.5406 6.7814 6.7814 6.8580 6.8580 7.1736 7.1736 9.1259 9.1259 9.5081 9.5081 9.8619 9.8619 9.9967 9.9967 10.5390 10.5390 11.4766 11.4766 11.5984 11.5984 11.6874 11.6874 11.8266 11.8266 11.9284 11.9284 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 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 = 0.0000-0.5774-0.3855 ( 6968 PWs) bands (ev): -34.2298 -34.2298 -34.2104 -34.2104 -32.5025 -32.5025 -31.2409 -31.2409 -15.6000 -15.6000 -15.5189 -15.5189 -15.2499 -15.2499 -15.1481 -15.1481 -14.9894 -14.9894 -14.9876 -14.9876 -13.9379 -13.9379 -13.6411 -13.6411 -13.4354 -13.4354 -12.6991 -12.6991 -12.4098 -12.4098 -12.3072 -12.3072 -11.4899 -11.4899 -11.3246 -11.3246 -10.0696 -10.0696 -9.9632 -9.9632 -9.9517 -9.9517 -9.9297 -9.9297 -9.1277 -9.1277 -9.1089 -9.1089 0.5969 0.5969 0.7901 0.7901 2.5050 2.5050 2.6859 2.6859 2.8788 2.8788 3.0928 3.0928 3.3916 3.3916 3.4632 3.4632 3.9283 3.9283 3.9408 3.9408 4.3557 4.3557 4.4627 4.4627 4.5616 4.5616 4.6288 4.6288 4.8839 4.8839 5.0416 5.0416 5.4268 5.4268 5.6247 5.6247 5.9612 5.9612 6.0835 6.0835 6.6507 6.6507 6.7452 6.7452 6.7845 6.7845 7.1799 7.1799 9.1032 9.1032 9.4399 9.4399 9.8539 9.8539 10.0259 10.0259 10.5681 10.5681 11.4979 11.4979 11.6357 11.6357 11.6774 11.6774 11.8156 11.8156 11.8937 11.8937 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 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 = 0.1667 0.2887-0.0000 ( 6949 PWs) bands (ev): -34.2402 -34.2402 -34.2005 -34.2005 -32.5018 -32.5018 -31.2409 -31.2409 -15.6045 -15.6045 -15.5009 -15.5009 -15.2656 -15.2656 -15.1289 -15.1289 -15.0078 -15.0078 -14.9823 -14.9823 -13.9409 -13.9409 -13.6403 -13.6403 -13.4965 -13.4965 -12.6425 -12.6425 -12.3558 -12.3558 -12.2952 -12.2952 -11.5906 -11.5906 -11.3432 -11.3432 -10.1123 -10.1123 -9.9966 -9.9966 -9.9142 -9.9142 -9.8214 -9.8214 -9.1236 -9.1236 -9.0694 -9.0694 0.3819 0.3819 0.6069 0.6069 2.5342 2.5342 2.6689 2.6689 2.7697 2.7697 2.8410 2.8410 2.9161 2.9161 3.2684 3.2684 4.0462 4.0462 4.2437 4.2437 4.3193 4.3193 4.3595 4.3595 4.8806 4.8806 4.9720 4.9720 5.2045 5.2045 5.4168 5.4168 5.5713 5.5713 5.6598 5.6598 5.9472 5.9472 6.0972 6.0972 6.6461 6.6461 6.7540 6.7540 6.8791 6.8791 7.2076 7.2076 9.0077 9.0077 9.5256 9.5256 9.6576 9.6576 10.3566 10.3566 10.8865 10.8865 11.2397 11.2397 11.2928 11.2928 11.5310 11.5310 11.6339 11.6339 12.0757 12.0757 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 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 = 0.1667 0.2887 0.1927 ( 6936 PWs) bands (ev): -34.2402 -34.2402 -34.2005 -34.2005 -32.5018 -32.5018 -31.2409 -31.2409 -15.6045 -15.6045 -15.5011 -15.5011 -15.2657 -15.2657 -15.1291 -15.1291 -15.0095 -15.0095 -14.9833 -14.9833 -13.9382 -13.9382 -13.6384 -13.6384 -13.4731 -13.4731 -12.6683 -12.6683 -12.3876 -12.3876 -12.3104 -12.3104 -11.5248 -11.5248 -11.3421 -11.3421 -10.0732 -10.0732 -9.9885 -9.9885 -9.9288 -9.9288 -9.8601 -9.8601 -9.1303 -9.1303 -9.0840 -9.0840 0.3911 0.3911 0.5560 0.5560 2.5605 2.5605 2.6410 2.6410 2.8353 2.8353 2.9490 2.9490 3.0569 3.0569 3.2223 3.2223 4.0285 4.0285 4.2008 4.2008 4.2416 4.2416 4.3456 4.3456 4.7839 4.7839 4.9240 4.9240 5.3385 5.3385 5.4061 5.4061 5.5182 5.5182 5.6730 5.6730 5.9809 5.9809 6.0605 6.0605 6.6316 6.6316 6.7441 6.7441 6.9175 6.9175 7.1770 7.1770 9.0081 9.0081 9.5218 9.5218 9.6763 9.6763 10.3646 10.3646 10.8800 10.8800 11.2388 11.2388 11.3117 11.3117 11.5727 11.5727 11.6384 11.6384 12.0624 12.0624 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 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 = 0.1667 0.2887-0.3855 ( 6948 PWs) bands (ev): -34.2402 -34.2402 -34.2005 -34.2005 -32.5018 -32.5018 -31.2410 -31.2410 -15.6046 -15.6046 -15.5013 -15.5013 -15.2659 -15.2659 -15.1293 -15.1293 -15.0110 -15.0110 -14.9843 -14.9843 -13.9356 -13.9356 -13.6365 -13.6365 -13.4475 -13.4475 -12.6992 -12.6992 -12.4175 -12.4175 -12.3198 -12.3198 -11.4515 -11.4515 -11.3527 -11.3527 -10.0087 -10.0087 -9.9709 -9.9709 -9.9551 -9.9551 -9.9230 -9.9230 -9.1347 -9.1347 -9.1007 -9.1007 0.4286 0.4286 0.4782 0.4782 2.5574 2.5574 2.6451 2.6451 2.9667 2.9667 2.9926 2.9926 3.1422 3.1422 3.3216 3.3216 3.9418 3.9418 4.0015 4.0015 4.2358 4.2358 4.3635 4.3635 4.7201 4.7201 4.9035 4.9035 5.3908 5.3908 5.4572 5.4572 5.4766 5.4766 5.6785 5.6785 6.0087 6.0087 6.0351 6.0351 6.6185 6.6185 6.7020 6.7020 6.9581 6.9581 7.1487 7.1487 9.0079 9.0079 9.5376 9.5376 9.6749 9.6749 10.3715 10.3715 10.8772 10.8772 11.2446 11.2446 11.3253 11.3253 11.6235 11.6235 11.6385 11.6385 12.0478 12.0478 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 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 = 0.1667 0.4811-0.0000 ( 6936 PWs) bands (ev): -34.2299 -34.2299 -34.2103 -34.2103 -32.5026 -32.5026 -31.2408 -31.2408 -15.5914 -15.5914 -15.5244 -15.5244 -15.2527 -15.2527 -15.1460 -15.1460 -14.9982 -14.9982 -14.9755 -14.9755 -13.9413 -13.9413 -13.6453 -13.6453 -13.4822 -13.4822 -12.6520 -12.6520 -12.3636 -12.3636 -12.2857 -12.2857 -11.5186 -11.5186 -11.3700 -11.3700 -10.2424 -10.2424 -10.0272 -10.0272 -9.8744 -9.8744 -9.8000 -9.8000 -9.0969 -9.0969 -9.0818 -9.0818 0.6848 0.6848 0.7818 0.7818 2.2694 2.2694 2.7794 2.7794 2.8811 2.8811 2.9748 2.9748 3.1150 3.1150 3.2886 3.2886 3.9466 3.9466 4.2430 4.2430 4.2908 4.2908 4.5083 4.5083 4.6398 4.6398 4.9153 4.9153 5.0936 5.0936 5.2448 5.2448 5.4001 5.4001 5.5001 5.5001 5.7539 5.7539 5.8763 5.8763 6.4963 6.4963 6.8336 6.8336 6.8924 6.8924 7.1720 7.1720 9.2414 9.2414 9.3950 9.3950 9.6021 9.6021 10.3567 10.3567 10.8132 10.8132 11.3436 11.3436 11.5113 11.5113 11.6181 11.6181 11.7898 11.7898 11.9916 11.9916 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 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 = 0.1667 0.4811 0.1927 ( 6926 PWs) bands (ev): -34.2299 -34.2299 -34.2103 -34.2103 -32.5026 -32.5026 -31.2409 -31.2409 -15.5915 -15.5915 -15.5246 -15.5246 -15.2528 -15.2528 -15.1463 -15.1463 -14.9997 -14.9997 -14.9767 -14.9767 -13.9385 -13.9385 -13.6431 -13.6431 -13.4598 -13.4598 -12.6719 -12.6719 -12.3817 -12.3817 -12.3092 -12.3092 -11.4804 -11.4804 -11.3660 -11.3660 -10.1779 -10.1779 -10.0069 -10.0069 -9.8921 -9.8921 -9.8533 -9.8533 -9.1130 -9.1130 -9.0935 -9.0935 0.6531 0.6531 0.7774 0.7774 2.3343 2.3343 2.7845 2.7845 2.9202 2.9202 3.0457 3.0457 3.1394 3.1394 3.3500 3.3500 3.9745 3.9745 4.1156 4.1156 4.2423 4.2423 4.4444 4.4444 4.6352 4.6352 4.8490 4.8490 5.0634 5.0634 5.2863 5.2863 5.4299 5.4299 5.5495 5.5495 5.7616 5.7616 5.8516 5.8516 6.5844 6.5844 6.7773 6.7773 6.8749 6.8749 7.1597 7.1597 9.2191 9.2191 9.3696 9.3696 9.5645 9.5645 10.3983 10.3983 10.8255 10.8255 11.3761 11.3761 11.5001 11.5001 11.6561 11.6561 11.8019 11.8020 11.9778 11.9778 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 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 = 0.1667 0.4811-0.3855 ( 6926 PWs) bands (ev): -34.2299 -34.2299 -34.2103 -34.2103 -32.5025 -32.5025 -31.2409 -31.2409 -15.5915 -15.5915 -15.5250 -15.5250 -15.2529 -15.2529 -15.1465 -15.1465 -15.0013 -15.0013 -14.9779 -14.9779 -13.9358 -13.9358 -13.6409 -13.6409 -13.4355 -13.4355 -12.6936 -12.6936 -12.4016 -12.4016 -12.3285 -12.3285 -11.4485 -11.4485 -11.3597 -11.3597 -10.0647 -10.0647 -9.9634 -9.9634 -9.9516 -9.9516 -9.9329 -9.9329 -9.1277 -9.1277 -9.1092 -9.1092 0.6481 0.6481 0.7490 0.7490 2.4932 2.4932 2.6180 2.6180 3.0239 3.0239 3.1078 3.1078 3.2831 3.2831 3.3482 3.3482 3.9023 3.9023 3.9500 3.9500 4.3123 4.3123 4.3988 4.3988 4.6560 4.6560 4.7237 4.7237 5.0882 5.0882 5.2819 5.2819 5.4525 5.4525 5.5492 5.5492 5.7873 5.7873 5.8742 5.8742 6.6689 6.6689 6.7371 6.7371 6.8379 6.8379 7.1413 7.1413 9.1988 9.1988 9.3090 9.3090 9.5500 9.5500 10.4319 10.4319 10.8518 10.8518 11.4028 11.4028 11.5075 11.5075 11.6755 11.6755 11.8007 11.8007 11.9454 11.9454 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 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 = 0.3333 0.5774-0.0000 ( 6918 PWs) bands (ev): -34.2200 -34.2200 -34.2200 -34.2200 -32.5028 -32.5028 -31.2408 -31.2408 -15.5696 -15.5696 -15.5452 -15.5452 -15.2533 -15.2533 -15.1508 -15.1508 -15.0009 -15.0009 -14.9698 -14.9698 -13.9387 -13.9387 -13.6461 -13.6461 -13.4773 -13.4773 -12.6520 -12.6520 -12.3641 -12.3641 -12.2939 -12.2939 -11.4502 -11.4502 -11.4185 -11.4185 -10.2808 -10.2808 -9.9567 -9.9567 -9.9540 -9.9540 -9.7904 -9.7904 -9.0845 -9.0845 -9.0840 -9.0840 0.8345 0.8345 0.8349 0.8349 2.1251 2.1251 2.8833 2.8833 2.8864 2.8864 2.9351 2.9351 3.2656 3.2656 3.3054 3.3054 3.8294 3.8294 4.1458 4.1458 4.1464 4.1464 4.6344 4.6344 4.8840 4.8840 5.0566 5.0566 5.0645 5.0645 5.3889 5.3889 5.3928 5.3928 5.4531 5.4531 5.4535 5.4535 5.4590 5.4590 6.4419 6.4419 6.8855 6.8855 6.9009 6.9009 7.1614 7.1614 9.3049 9.3049 9.3058 9.3058 9.5000 9.5000 10.6997 10.6997 10.9968 10.9968 10.9977 10.9977 11.4841 11.4841 12.0350 12.0351 12.0381 12.0381 12.0702 12.0702 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 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 = 0.3333 0.5774 0.1927 ( 6936 PWs) bands (ev): -34.2200 -34.2200 -34.2200 -34.2200 -32.5028 -32.5028 -31.2409 -31.2409 -15.5699 -15.5699 -15.5454 -15.5454 -15.2536 -15.2536 -15.1510 -15.1510 -15.0025 -15.0025 -14.9711 -14.9711 -13.9361 -13.9361 -13.6440 -13.6440 -13.4553 -13.4553 -12.6691 -12.6691 -12.3708 -12.3708 -12.3268 -12.3268 -11.4356 -11.4356 -11.4017 -11.4017 -10.2028 -10.2028 -9.9547 -9.9547 -9.9521 -9.9521 -9.8459 -9.8459 -9.1018 -9.1018 -9.1014 -9.1014 0.8170 0.8170 0.8173 0.8173 2.2267 2.2267 2.7977 2.7977 3.0078 3.0078 3.0167 3.0167 3.2530 3.2530 3.2875 3.2875 3.9116 3.9116 4.0597 4.0597 4.0604 4.0604 4.5244 4.5244 4.9605 4.9605 5.0540 5.0540 5.0616 5.0616 5.3233 5.3233 5.3645 5.3645 5.3648 5.3648 5.5458 5.5458 5.5462 5.5462 6.6012 6.6012 6.8254 6.8254 6.8409 6.8409 7.1339 7.1339 9.2758 9.2758 9.2766 9.2766 9.4435 9.4435 10.7667 10.7667 11.0270 11.0270 11.0288 11.0288 11.4752 11.4752 11.9839 11.9839 11.9877 11.9877 12.0761 12.0761 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 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 = 0.3333 0.5774-0.3855 ( 6918 PWs) bands (ev): -34.2200 -34.2200 -34.2200 -34.2200 -32.5028 -32.5028 -31.2409 -31.2409 -15.5701 -15.5701 -15.5456 -15.5456 -15.2537 -15.2537 -15.1511 -15.1511 -15.0041 -15.0041 -14.9724 -14.9724 -13.9334 -13.9334 -13.6417 -13.6417 -13.4315 -13.4315 -12.6890 -12.6890 -12.3773 -12.3773 -12.3578 -12.3578 -11.4209 -11.4209 -11.3849 -11.3849 -10.0800 -10.0800 -9.9587 -9.9587 -9.9527 -9.9527 -9.9384 -9.9384 -9.1192 -9.1192 -9.1190 -9.1190 0.8005 0.8005 0.8008 0.8008 2.4336 2.4336 2.5653 2.5653 3.1462 3.1462 3.1802 3.1802 3.2465 3.2465 3.2520 3.2520 3.9527 3.9527 3.9563 3.9563 4.0365 4.0365 4.3802 4.3802 5.0475 5.0475 5.0540 5.0540 5.0593 5.0593 5.1836 5.1836 5.3444 5.3444 5.3461 5.3461 5.6340 5.6340 5.6349 5.6349 6.7477 6.7477 6.7606 6.7606 6.7764 6.7764 7.1001 7.1001 9.2459 9.2459 9.2466 9.2466 9.3849 9.3849 10.8354 10.8354 11.0609 11.0609 11.0635 11.0635 11.4642 11.4642 11.9443 11.9443 11.9483 11.9483 12.0840 12.0840 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 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 0.1925-0.1927 ( 6956 PWs) bands (ev): -34.2470 -34.2470 -34.1942 -34.1942 -32.5011 -32.5011 -31.2410 -31.2410 -15.6088 -15.6088 -15.4752 -15.4752 -15.2862 -15.2862 -15.1162 -15.1162 -15.0235 -15.0235 -14.9886 -14.9886 -13.9350 -13.9350 -13.6313 -13.6313 -13.4855 -13.4855 -12.6698 -12.6698 -12.3931 -12.3931 -12.2953 -12.2953 -11.6493 -11.6493 -11.2292 -11.2292 -10.0226 -10.0226 -9.9911 -9.9911 -9.9179 -9.9179 -9.8622 -9.8622 -9.1467 -9.1467 -9.0746 -9.0746 0.1326 0.1326 0.4120 0.4120 2.5217 2.5217 2.6367 2.6367 2.7205 2.7205 2.9756 2.9756 3.0563 3.0563 3.0920 3.0920 4.0959 4.0959 4.1169 4.1169 4.1752 4.1752 4.2872 4.2872 4.9158 4.9158 5.1875 5.1875 5.5006 5.5006 5.5195 5.5195 5.5922 5.5922 5.7786 5.7786 6.2277 6.2277 6.3038 6.3038 6.6699 6.6699 6.7092 6.7092 7.0347 7.0347 7.1710 7.1710 8.7041 8.7041 9.7078 9.7078 9.9149 9.9149 10.4418 10.4418 10.6070 10.6070 11.1168 11.1168 11.2887 11.2887 11.6332 11.6332 11.7527 11.7527 12.0059 12.0059 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 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 0.3849-0.1927 ( 6944 PWs) bands (ev): -34.2374 -34.2374 -34.2031 -34.2031 -32.5021 -32.5021 -31.2409 -31.2409 -15.6044 -15.6044 -15.5069 -15.5069 -15.2594 -15.2594 -15.1349 -15.1349 -15.0022 -15.0022 -14.9836 -14.9836 -13.9396 -13.9396 -13.6403 -13.6403 -13.4690 -13.4690 -12.6685 -12.6685 -12.3852 -12.3852 -12.3072 -12.3072 -11.5279 -11.5279 -11.3390 -11.3390 -10.0905 -10.0905 -10.0238 -10.0238 -9.8921 -9.8921 -9.8627 -9.8627 -9.1239 -9.1239 -9.0932 -9.0932 0.4971 0.4971 0.5978 0.5978 2.5855 2.5855 2.6526 2.6526 2.8862 2.8862 2.9220 2.9220 3.1256 3.1256 3.1779 3.1779 3.9925 3.9925 4.2051 4.2051 4.2670 4.2670 4.4376 4.4376 4.7248 4.7248 4.8648 4.8648 5.2177 5.2177 5.3499 5.3499 5.3783 5.3783 5.5290 5.5290 6.0326 6.0326 6.1267 6.1267 6.6913 6.6913 6.7260 6.7260 6.8469 6.8469 7.1734 7.1734 9.1543 9.1543 9.2856 9.2856 9.8759 9.8759 10.2572 10.2572 10.6070 10.6070 11.3598 11.3598 11.5206 11.5206 11.5443 11.5443 11.6694 11.6694 11.9446 11.9446 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 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 =-0.1667 0.4811-0.1927 ( 6926 PWs) bands (ev): -34.2299 -34.2299 -34.2103 -34.2103 -32.5026 -32.5026 -31.2409 -31.2409 -15.5915 -15.5915 -15.5247 -15.5247 -15.2528 -15.2528 -15.1463 -15.1463 -14.9997 -14.9997 -14.9766 -14.9766 -13.9385 -13.9385 -13.6431 -13.6431 -13.4599 -13.4599 -12.6704 -12.6704 -12.3796 -12.3796 -12.3119 -12.3119 -11.4889 -11.4889 -11.3603 -11.3603 -10.1729 -10.1729 -10.0004 -10.0004 -9.8991 -9.8991 -9.8536 -9.8536 -9.1098 -9.1098 -9.0991 -9.0991 0.6819 0.6819 0.7493 0.7493 2.3686 2.3686 2.7549 2.7549 2.8897 2.8897 3.0718 3.0718 3.1990 3.1990 3.2584 3.2584 3.9489 3.9489 4.1310 4.1310 4.2796 4.2796 4.4452 4.4452 4.6344 4.6344 4.8507 4.8507 5.1524 5.1524 5.2363 5.2363 5.4236 5.4236 5.4700 5.4700 5.7983 5.7983 5.8573 5.8573 6.6337 6.6337 6.7637 6.7637 6.8555 6.8555 7.1553 7.1553 9.2140 9.2140 9.3418 9.3418 9.5884 9.5884 10.3917 10.3917 10.8352 10.8352 11.3651 11.3651 11.5125 11.5125 11.6535 11.6535 11.7889 11.7889 11.9611 11.9611 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 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 7.7622 ev ! total energy = -583.69521765 Ry Harris-Foulkes estimate = -583.69521765 Ry estimated scf accuracy < 6.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -164.20101534 Ry hartree contribution = 130.34389978 Ry xc contribution = -122.65651934 Ry ewald contribution = -427.18158275 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 21 iterations Writing output data file Ca2GeO4.save init_run : 3.34s CPU 3.62s WALL ( 1 calls) electrons : 251.75s CPU 257.18s WALL ( 1 calls) Called by init_run: wfcinit : 2.91s CPU 3.01s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 225.66s CPU 230.54s WALL ( 21 calls) sum_band : 23.84s CPU 24.03s WALL ( 21 calls) v_of_rho : 0.16s CPU 0.15s WALL ( 22 calls) v_h : 0.01s CPU 0.01s WALL ( 22 calls) v_xc : 0.16s CPU 0.14s WALL ( 22 calls) newd : 1.96s CPU 1.98s WALL ( 22 calls) mix_rho : 0.12s CPU 0.13s WALL ( 21 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.53s WALL ( 1032 calls) cegterg : 219.53s CPU 221.85s WALL ( 504 calls) Called by sum_band: sum_band:bec : 3.11s CPU 3.08s WALL ( 504 calls) addusdens : 1.38s CPU 1.38s WALL ( 21 calls) Called by *egterg: h_psi : 99.43s CPU 100.66s WALL ( 3278 calls) s_psi : 9.70s CPU 9.79s WALL ( 3278 calls) g_psi : 0.26s CPU 0.26s WALL ( 2750 calls) cdiaghg : 83.66s CPU 84.82s WALL ( 3254 calls) cegterg:over : 9.58s CPU 9.74s WALL ( 2750 calls) cegterg:upda : 9.42s CPU 9.27s WALL ( 2750 calls) cegterg:last : 3.31s CPU 3.32s WALL ( 553 calls) cdiaghg:chol : 5.21s CPU 5.28s WALL ( 3254 calls) cdiaghg:inve : 4.06s CPU 4.03s WALL ( 3254 calls) cdiaghg:para : 6.98s CPU 7.14s WALL ( 6508 calls) Called by h_psi: h_psi:vloc : 77.23s CPU 78.38s WALL ( 3278 calls) h_psi:vnl : 21.87s CPU 21.90s WALL ( 3278 calls) add_vuspsi : 11.19s CPU 11.17s WALL ( 3278 calls) General routines calbec : 14.40s CPU 14.47s WALL ( 3782 calls) fft : 0.31s CPU 0.30s WALL ( 666 calls) ffts : 0.04s CPU 0.04s WALL ( 172 calls) fftw : 83.93s CPU 85.16s WALL ( 777020 calls) interpolate : 0.13s CPU 0.12s WALL ( 172 calls) Parallel routines fft_scatter : 27.96s CPU 28.33s WALL ( 777858 calls) PWSCF : 4m19.70s CPU 4m28.15s WALL This run was terminated on: 16:36:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=