Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:33:37 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 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 80 23 6 5695 869 134 Max 82 24 7 5704 895 141 Sum 2893 835 241 205211 31743 4987 bravais-lattice index = 14 lattice parameter (alat) = 8.0824 a.u. unit-cell volume = 751.6622 (a.u.)^3 number of atoms/cell = 5 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 639.0000 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)= 8.082358 celldm(2)= 1.000000 celldm(3)= 1.643909 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 1.643909 ) 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 0.608306 ) 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 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 PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 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) Ca 10.00 40.07800 Ca( 1.00) P 5.00 30.97380 P( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 35 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.1520765), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.3041530), wk = 0.0039062 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1443376 0.1520765), wk = 0.0234375 k( 6) = ( 0.0000000 0.1443376 -0.3041530), wk = 0.0234375 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2886751 0.1520765), wk = 0.0234375 k( 9) = ( 0.0000000 0.2886751 -0.3041530), wk = 0.0234375 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.4330127 0.1520765), wk = 0.0234375 k( 12) = ( 0.0000000 0.4330127 -0.3041530), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5773503 0.1520765), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5773503 -0.3041530), wk = 0.0117188 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.2165064 0.1520765), wk = 0.0468750 k( 18) = ( 0.1250000 0.2165064 -0.3041530), wk = 0.0234375 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.3608439 0.1520765), wk = 0.0468750 k( 21) = ( 0.1250000 0.3608439 -0.3041530), wk = 0.0468750 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.5051815 0.1520765), wk = 0.0468750 k( 24) = ( 0.1250000 0.5051815 -0.3041530), wk = 0.0468750 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.4330127 0.1520765), wk = 0.0468750 k( 27) = ( 0.2500000 0.4330127 -0.3041530), wk = 0.0234375 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.5773503 0.1520765), wk = 0.0468750 k( 30) = ( 0.2500000 0.5773503 -0.3041530), wk = 0.0234375 k( 31) = ( 0.0000000 0.1443376 -0.1520765), wk = 0.0234375 k( 32) = ( 0.0000000 0.2886751 -0.1520765), wk = 0.0234375 k( 33) = ( 0.0000000 0.4330127 -0.1520765), wk = 0.0234375 k( 34) = ( -0.1250000 0.3608439 -0.1520765), wk = 0.0468750 k( 35) = ( -0.1250000 0.5051815 -0.1520765), wk = 0.0468750 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0039062 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0078125 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0039062 k( 4) = ( 0.0000000 0.1250000 -0.0000000), wk = 0.0234375 k( 5) = ( 0.0000000 0.1250000 0.2500000), wk = 0.0234375 k( 6) = ( 0.0000000 0.1250000 -0.5000000), wk = 0.0234375 k( 7) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0234375 k( 8) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0234375 k( 9) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0234375 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0234375 k( 11) = ( 0.0000000 0.3750000 0.2500000), wk = 0.0234375 k( 12) = ( 0.0000000 0.3750000 -0.5000000), wk = 0.0234375 k( 13) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0117188 k( 14) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0234375 k( 15) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0117188 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0234375 k( 17) = ( 0.1250000 0.1250000 0.2500000), wk = 0.0468750 k( 18) = ( 0.1250000 0.1250000 -0.5000000), wk = 0.0234375 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0468750 k( 20) = ( 0.1250000 0.2500000 0.2500000), wk = 0.0468750 k( 21) = ( 0.1250000 0.2500000 -0.5000000), wk = 0.0468750 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0468750 k( 23) = ( 0.1250000 0.3750000 0.2500000), wk = 0.0468750 k( 24) = ( 0.1250000 0.3750000 -0.5000000), wk = 0.0468750 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0234375 k( 26) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0468750 k( 27) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0234375 k( 28) = ( 0.2500000 0.3750000 -0.0000000), wk = 0.0234375 k( 29) = ( 0.2500000 0.3750000 0.2500000), wk = 0.0468750 k( 30) = ( 0.2500000 0.3750000 -0.5000000), wk = 0.0234375 k( 31) = ( 0.0000000 0.1250000 -0.2500000), wk = 0.0234375 k( 32) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0234375 k( 33) = ( 0.0000000 0.3750000 -0.2500000), wk = 0.0234375 k( 34) = ( -0.1250000 0.3750000 -0.2500000), wk = 0.0468750 k( 35) = ( -0.1250000 0.5000000 -0.2500000), wk = 0.0468750 Dense grid: 205211 G-vectors FFT dimensions: ( 72, 72, 108) Smooth grid: 31743 G-vectors FFT dimensions: ( 36, 36, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.19 Mb ( 234, 52) NL pseudopotentials 0.30 Mb ( 117, 170) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.04 Mb ( 5696) G-vector shells 0.02 Mb ( 2548) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.74 Mb ( 234, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.27 Mb ( 170, 2, 52) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms starting charge 43.98710, renormalised to 44.00000 Starting wfc are 68 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 47.3 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.09E-04, avg # of iterations = 6.3 total cpu time spent up to now is 17.2 secs total energy = -304.06006736 Ry Harris-Foulkes estimate = -304.14011891 Ry estimated scf accuracy < 0.14588538 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.1 total cpu time spent up to now is 21.8 secs total energy = -304.07899669 Ry Harris-Foulkes estimate = -304.12333339 Ry estimated scf accuracy < 0.07919226 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-04, avg # of iterations = 4.2 total cpu time spent up to now is 26.6 secs total energy = -304.09870162 Ry Harris-Foulkes estimate = -304.10963237 Ry estimated scf accuracy < 0.02486365 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-05, avg # of iterations = 3.3 total cpu time spent up to now is 31.0 secs total energy = -304.10428468 Ry Harris-Foulkes estimate = -304.10429798 Ry estimated scf accuracy < 0.00044425 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.01E-06, avg # of iterations = 7.2 total cpu time spent up to now is 38.0 secs total energy = -304.10463811 Ry Harris-Foulkes estimate = -304.10472468 Ry estimated scf accuracy < 0.00022526 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.12E-07, avg # of iterations = 5.2 total cpu time spent up to now is 43.2 secs total energy = -304.10466217 Ry Harris-Foulkes estimate = -304.10467249 Ry estimated scf accuracy < 0.00002163 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-08, avg # of iterations = 6.5 total cpu time spent up to now is 49.3 secs total energy = -304.10467405 Ry Harris-Foulkes estimate = -304.10467814 Ry estimated scf accuracy < 0.00001346 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.06E-08, avg # of iterations = 2.5 total cpu time spent up to now is 53.3 secs total energy = -304.10467439 Ry Harris-Foulkes estimate = -304.10467523 Ry estimated scf accuracy < 0.00000191 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-09, avg # of iterations = 5.5 total cpu time spent up to now is 58.7 secs total energy = -304.10467524 Ry Harris-Foulkes estimate = -304.10467533 Ry estimated scf accuracy < 0.00000027 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.23E-10, avg # of iterations = 3.3 total cpu time spent up to now is 63.2 secs total energy = -304.10467528 Ry Harris-Foulkes estimate = -304.10467530 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 5.3 total cpu time spent up to now is 68.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3971 PWs) bands (ev): -32.2939 -32.2939 -13.5626 -13.5626 -13.2039 -13.2039 -13.1573 -13.1573 -2.5364 -2.5364 -1.9632 -1.9632 -0.6218 -0.6218 -0.6058 -0.6058 -0.5013 -0.5013 -0.3315 -0.3315 0.1040 0.1040 0.1602 0.1602 0.2482 0.2482 0.3936 0.3936 0.4947 0.4947 0.6369 0.6369 3.6079 3.6079 7.3434 7.3434 7.3727 7.3727 8.4560 8.4560 8.5595 8.5595 8.5875 8.5875 9.4618 9.4618 9.7301 9.7301 11.0228 11.0229 11.2539 11.2542 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1521 ( 3935 PWs) bands (ev): -32.2939 -32.2939 -13.5625 -13.5625 -13.2038 -13.2038 -13.1572 -13.1572 -2.4390 -2.4390 -2.0262 -2.0262 -0.6246 -0.6246 -0.6033 -0.6033 -0.4978 -0.4978 -0.3604 -0.3604 0.1036 0.1036 0.1487 0.1487 0.1645 0.1645 0.4072 0.4072 0.4911 0.4911 0.5466 0.5466 4.0915 4.0915 7.4664 7.4664 7.4819 7.4819 7.5010 7.5010 8.3235 8.3235 8.3629 8.3629 9.6640 9.6640 10.2987 10.2987 11.3258 11.3259 11.3946 11.3946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3042 ( 3952 PWs) bands (ev): -32.2939 -32.2939 -13.5626 -13.5626 -13.2040 -13.2040 -13.1573 -13.1573 -2.2196 -2.2196 -2.2110 -2.2110 -0.6274 -0.6274 -0.6013 -0.6013 -0.4919 -0.4919 -0.4043 -0.4043 0.0393 0.0393 0.1145 0.1145 0.1685 0.1685 0.4202 0.4202 0.4866 0.4866 0.4916 0.4916 4.7127 4.7127 6.6630 6.6630 7.7266 7.7266 7.7489 7.7489 7.9786 7.9786 8.0297 8.0297 9.7155 9.7155 10.4588 10.4588 11.3601 11.3601 11.4041 11.4041 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 3953 PWs) bands (ev): -32.2935 -32.2935 -13.5646 -13.5646 -13.2050 -13.2050 -13.1625 -13.1625 -2.4480 -2.4480 -1.9449 -1.9449 -0.5925 -0.5925 -0.5852 -0.5852 -0.5037 -0.5037 -0.3103 -0.3103 0.1144 0.1144 0.1366 0.1366 0.2674 0.2674 0.4138 0.4138 0.4715 0.4715 0.6852 0.6852 3.7795 3.7795 6.5183 6.5183 7.2158 7.2158 7.4708 7.4708 8.2790 8.2790 8.3751 8.3751 10.0428 10.0428 10.2873 10.2873 11.2265 11.2265 11.6926 11.6927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1521 ( 3961 PWs) bands (ev): -32.2935 -32.2935 -13.5647 -13.5647 -13.2051 -13.2051 -13.1625 -13.1625 -2.3589 -2.3589 -1.9992 -1.9992 -0.5943 -0.5943 -0.5837 -0.5837 -0.5042 -0.5042 -0.3344 -0.3344 0.0889 0.0889 0.1345 0.1345 0.2318 0.2318 0.4263 0.4263 0.4652 0.4652 0.5779 0.5779 4.2082 4.2082 6.6425 6.6425 7.1299 7.1299 7.4297 7.4297 7.9266 7.9266 7.9379 7.9379 10.1667 10.1667 10.6605 10.6605 11.4459 11.4460 11.7246 11.7250 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.3042 ( 3968 PWs) bands (ev): -32.2935 -32.2935 -13.5648 -13.5648 -13.2052 -13.2052 -13.1626 -13.1626 -2.1684 -2.1684 -2.1541 -2.1541 -0.5925 -0.5925 -0.5829 -0.5829 -0.5073 -0.5073 -0.3637 -0.3637 0.0460 0.0460 0.1339 0.1339 0.2063 0.2063 0.4339 0.4339 0.4585 0.4585 0.5070 0.5070 4.7206 4.7206 6.5724 6.5724 7.0917 7.0917 7.3304 7.3304 7.5252 7.5252 7.8438 7.8438 10.3768 10.3768 10.8389 10.8389 11.3959 11.3959 11.7513 11.7513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 3969 PWs) bands (ev): -32.2924 -32.2924 -13.5702 -13.5702 -13.2089 -13.2089 -13.1739 -13.1739 -2.2347 -2.2347 -1.9098 -1.9098 -0.5461 -0.5461 -0.5198 -0.5198 -0.4667 -0.4667 -0.2456 -0.2456 0.1293 0.1293 0.1720 0.1720 0.2630 0.2630 0.3636 0.3636 0.4846 0.4846 0.8473 0.8473 4.2307 4.2307 5.2010 5.2010 6.1559 6.1559 6.8791 6.8791 7.7441 7.7441 7.7881 7.7881 10.3082 10.3082 10.5996 10.5996 11.9810 11.9810 12.1634 12.1634 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1521 ( 3966 PWs) bands (ev): -32.2924 -32.2924 -13.5702 -13.5702 -13.2089 -13.2089 -13.1738 -13.1738 -2.1664 -2.1664 -1.9453 -1.9453 -0.5531 -0.5531 -0.5230 -0.5230 -0.4586 -0.4586 -0.2678 -0.2678 0.1075 0.1075 0.1711 0.1711 0.2521 0.2521 0.3794 0.3794 0.4899 0.4899 0.7397 0.7397 4.3919 4.3919 5.5299 5.5299 6.0391 6.0391 7.0374 7.0374 7.4546 7.4546 7.5288 7.5288 10.2241 10.2241 10.7484 10.7484 11.5226 11.5226 12.3476 12.3483 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.3042 ( 3968 PWs) bands (ev): -32.2924 -32.2924 -13.5702 -13.5702 -13.2089 -13.2089 -13.1739 -13.1739 -2.0519 -2.0519 -2.0279 -2.0279 -0.5541 -0.5541 -0.5184 -0.5184 -0.4623 -0.4623 -0.2769 -0.2769 0.0989 0.0989 0.1726 0.1726 0.2443 0.2443 0.3839 0.3839 0.4924 0.4924 0.6247 0.6247 4.5843 4.5843 5.3261 5.3261 6.6291 6.6291 6.9740 6.9740 7.1053 7.1053 7.6440 7.6440 10.4148 10.4148 10.9248 10.9248 11.1208 11.1208 11.9266 11.9267 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 3965 PWs) bands (ev): -32.2913 -32.2913 -13.5762 -13.5762 -13.2146 -13.2146 -13.1824 -13.1824 -2.0268 -2.0268 -1.8932 -1.8932 -0.5153 -0.5153 -0.4965 -0.4965 -0.3474 -0.3474 -0.1338 -0.1338 0.1458 0.1458 0.2134 0.2134 0.2897 0.2897 0.3705 0.3705 0.5474 0.5474 0.9976 0.9976 4.0209 4.0209 4.7021 4.7021 5.4001 5.4001 6.5457 6.5457 7.0043 7.0043 7.4084 7.4084 9.9690 9.9690 10.9655 10.9655 11.8064 11.8064 12.5727 12.5729 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1521 ( 3957 PWs) bands (ev): -32.2913 -32.2913 -13.5761 -13.5761 -13.2146 -13.2146 -13.1824 -13.1824 -1.9835 -1.9835 -1.9109 -1.9109 -0.5236 -0.5236 -0.4978 -0.4978 -0.3445 -0.3445 -0.1477 -0.1477 0.1380 0.1380 0.2146 0.2146 0.2726 0.2726 0.3788 0.3788 0.5576 0.5576 0.9439 0.9439 3.9351 3.9351 4.6858 4.6858 5.7406 5.7406 6.5739 6.5739 7.0220 7.0220 7.3531 7.3531 10.0113 10.0113 10.7732 10.7732 11.7059 11.7060 12.4991 12.4991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.3042 ( 3964 PWs) bands (ev): -32.2913 -32.2913 -13.5762 -13.5762 -13.2146 -13.2146 -13.1824 -13.1824 -1.9536 -1.9536 -1.9189 -1.9189 -0.5219 -0.5219 -0.4971 -0.4971 -0.3545 -0.3545 -0.1456 -0.1456 0.1410 0.1410 0.2082 0.2082 0.2646 0.2646 0.3929 0.3929 0.5823 0.5823 0.8567 0.8567 4.0235 4.0235 4.2413 4.2413 6.3106 6.3106 6.5064 6.5064 7.3932 7.3932 7.4776 7.4776 10.1639 10.1639 10.7291 10.7291 11.0178 11.0178 11.1114 11.1114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3980 PWs) bands (ev): -32.2908 -32.2908 -13.5789 -13.5789 -13.2178 -13.2178 -13.1851 -13.1851 -1.9220 -1.9220 -1.9153 -1.9153 -0.5040 -0.5040 -0.4891 -0.4891 -0.3033 -0.3033 -0.0682 -0.0682 0.1590 0.1590 0.1725 0.1725 0.2875 0.2875 0.4429 0.4429 0.8372 0.8372 0.8688 0.8688 3.5579 3.5579 4.5533 4.5533 5.6242 5.6242 6.4104 6.4104 6.5165 6.5165 7.2774 7.2774 9.8304 9.8304 11.1384 11.1384 11.4544 11.4545 12.9970 13.0415 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1521 ( 3960 PWs) bands (ev): -32.2908 -32.2908 -13.5788 -13.5788 -13.2177 -13.2177 -13.1851 -13.1851 -1.9234 -1.9234 -1.8948 -1.8948 -0.5035 -0.5035 -0.4904 -0.4904 -0.3122 -0.3122 -0.0694 -0.0694 0.1560 0.1560 0.1708 0.1708 0.2789 0.2789 0.4420 0.4420 0.8260 0.8260 0.8791 0.8791 3.5372 3.5372 4.2070 4.2070 5.9284 5.9284 6.3661 6.3661 7.0451 7.0451 7.3461 7.3461 9.9804 9.9804 10.5410 10.5410 11.5633 11.5633 11.8350 11.8350 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3042 ( 3960 PWs) bands (ev): -32.2908 -32.2908 -13.5788 -13.5788 -13.2177 -13.2177 -13.1850 -13.1850 -1.9192 -1.9192 -1.8799 -1.8799 -0.5027 -0.5027 -0.4922 -0.4922 -0.3213 -0.3213 -0.0706 -0.0706 0.1591 0.1591 0.1621 0.1621 0.2712 0.2712 0.4404 0.4404 0.8178 0.8178 0.8851 0.8851 3.6086 3.6086 3.8545 3.8545 6.2484 6.2484 6.3361 6.3361 7.4070 7.4070 7.5627 7.5627 10.1017 10.1017 10.5842 10.5842 10.6378 10.6378 11.2509 11.2509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 3971 PWs) bands (ev): -32.2927 -32.2927 -13.5685 -13.5685 -13.2074 -13.2074 -13.1710 -13.1710 -2.2972 -2.2972 -1.9179 -1.9179 -0.5632 -0.5632 -0.5287 -0.5287 -0.4909 -0.4909 -0.2685 -0.2685 0.1199 0.1199 0.1601 0.1601 0.2645 0.2645 0.3871 0.3871 0.4738 0.4738 0.7969 0.7969 4.0924 4.0924 5.6416 5.6416 6.4636 6.4636 6.8578 6.8578 7.6399 7.6399 8.1674 8.1674 10.4352 10.4352 10.9007 10.9007 11.3181 11.3181 11.9186 11.9187 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1521 ( 3956 PWs) bands (ev): -32.2927 -32.2927 -13.5685 -13.5685 -13.2074 -13.2074 -13.1710 -13.1710 -2.2269 -2.2269 -1.9550 -1.9550 -0.5632 -0.5632 -0.5302 -0.5302 -0.4897 -0.4897 -0.2848 -0.2848 0.1005 0.1005 0.1635 0.1635 0.2529 0.2529 0.3946 0.3946 0.4721 0.4721 0.6777 0.6777 4.3740 4.3740 5.8010 5.8010 6.3191 6.3191 6.9332 6.9332 7.6140 7.6140 7.8637 7.8637 10.6238 10.6238 10.9118 10.9118 11.3614 11.3614 11.4036 11.4036 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.3042 ( 3954 PWs) bands (ev): -32.2927 -32.2927 -13.5685 -13.5685 -13.2074 -13.2074 -13.1710 -13.1710 -2.0839 -2.0839 -2.0635 -2.0635 -0.5636 -0.5636 -0.5311 -0.5311 -0.4890 -0.4890 -0.3059 -0.3059 0.0762 0.0762 0.1661 0.1661 0.2417 0.2417 0.4047 0.4047 0.4717 0.4717 0.5768 0.5768 4.6657 4.6657 5.7350 5.7350 6.8623 6.8623 7.0310 7.0310 7.1064 7.1064 7.4564 7.4564 10.8948 10.8948 10.9916 10.9916 11.2542 11.2542 11.4366 11.4366 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 3959 PWs) bands (ev): -32.2916 -32.2916 -13.5742 -13.5742 -13.2115 -13.2115 -13.1816 -13.1816 -2.0907 -2.0907 -1.8904 -1.8904 -0.5306 -0.5306 -0.4999 -0.4999 -0.3886 -0.3886 -0.1795 -0.1795 0.1507 0.1507 0.2298 0.2298 0.2602 0.2602 0.3418 0.3418 0.5082 0.5082 0.9750 0.9750 4.4793 4.4793 4.6628 4.6628 5.5558 5.5558 6.2642 6.2642 7.0863 7.0863 7.5974 7.5974 10.6347 10.6347 10.9381 10.9381 11.9884 11.9884 12.2461 12.2462 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1521 ( 3962 PWs) bands (ev): -32.2916 -32.2916 -13.5742 -13.5742 -13.2115 -13.2115 -13.1816 -13.1816 -2.0436 -2.0436 -1.9097 -1.9097 -0.5343 -0.5343 -0.5047 -0.5047 -0.3827 -0.3827 -0.1961 -0.1961 0.1401 0.1401 0.2266 0.2266 0.2535 0.2535 0.3566 0.3566 0.5145 0.5145 0.8894 0.8894 4.2790 4.2790 4.9355 4.9355 5.7846 5.7846 6.3475 6.3475 7.0262 7.0262 7.4646 7.4646 10.6424 10.6424 10.9193 10.9193 11.4842 11.4842 12.1877 12.1878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.3042 ( 3966 PWs) bands (ev): -32.2916 -32.2916 -13.5742 -13.5742 -13.2115 -13.2115 -13.1816 -13.1816 -1.9810 -1.9810 -1.9460 -1.9460 -0.5337 -0.5337 -0.5065 -0.5065 -0.3842 -0.3842 -0.2030 -0.2030 0.1352 0.1352 0.2217 0.2217 0.2568 0.2568 0.3676 0.3676 0.5266 0.5266 0.7868 0.7868 4.3533 4.3533 4.6130 4.6130 6.3547 6.3547 6.5483 6.5483 7.0996 7.0996 7.2632 7.2632 10.5818 10.5818 10.8391 10.8391 11.3052 11.3052 11.8010 11.8011 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 3976 PWs) bands (ev): -32.2908 -32.2908 -13.5786 -13.5786 -13.2154 -13.2154 -13.1878 -13.1878 -1.9502 -1.9502 -1.8847 -1.8847 -0.5171 -0.5171 -0.4771 -0.4771 -0.3254 -0.3254 -0.0764 -0.0764 0.1580 0.1580 0.2021 0.2021 0.2897 0.2897 0.4167 0.4167 0.7121 0.7121 1.0159 1.0159 3.7790 3.7790 4.5486 4.5486 5.6024 5.6024 5.8781 5.8781 6.6476 6.6476 7.1259 7.1259 10.5432 10.5432 11.1511 11.1511 11.5453 11.5453 12.4897 12.4900 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1521 ( 3961 PWs) bands (ev): -32.2908 -32.2908 -13.5785 -13.5785 -13.2153 -13.2153 -13.1877 -13.1877 -1.9284 -1.9284 -1.8857 -1.8857 -0.5184 -0.5184 -0.4792 -0.4792 -0.3278 -0.3278 -0.0858 -0.0858 0.1537 0.1537 0.2032 0.2032 0.2800 0.2800 0.4169 0.4169 0.7157 0.7157 0.9955 0.9955 3.7354 3.7354 4.3160 4.3160 5.8727 5.8727 6.0251 6.0251 6.8898 6.8898 7.0786 7.0786 10.5097 10.5097 10.9076 10.9076 11.6469 11.6469 12.3592 12.3598 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.3042 ( 3958 PWs) bands (ev): -32.2908 -32.2908 -13.5785 -13.5785 -13.2153 -13.2153 -13.1877 -13.1877 -1.9221 -1.9221 -1.8725 -1.8725 -0.5167 -0.5167 -0.4793 -0.4793 -0.3352 -0.3352 -0.0907 -0.0907 0.1540 0.1540 0.1981 0.1981 0.2728 0.2728 0.4171 0.4171 0.7423 0.7423 0.9552 0.9552 3.7750 3.7750 3.9770 3.9770 5.9666 5.9666 6.3240 6.3240 7.0108 7.0108 7.4345 7.4345 10.3273 10.3273 10.9298 10.9298 11.2229 11.2229 11.3114 11.3114 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 3951 PWs) bands (ev): -32.2908 -32.2908 -13.5782 -13.5782 -13.2124 -13.2124 -13.1910 -13.1910 -1.9632 -1.9632 -1.8692 -1.8692 -0.5251 -0.5251 -0.4710 -0.4710 -0.3450 -0.3450 -0.0887 -0.0887 0.1828 0.1828 0.2234 0.2234 0.2869 0.2869 0.3779 0.3779 0.6661 0.6661 1.0867 1.0867 4.1972 4.1972 4.4136 4.4136 5.3366 5.3366 5.6520 5.6520 6.6279 6.6279 7.0912 7.0912 10.9829 10.9830 11.5653 11.5653 11.7625 11.7625 12.0629 12.0630 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1521 ( 3963 PWs) bands (ev): -32.2908 -32.2908 -13.5782 -13.5782 -13.2125 -13.2125 -13.1910 -13.1910 -1.9448 -1.9448 -1.8668 -1.8668 -0.5246 -0.5246 -0.4727 -0.4727 -0.3469 -0.3469 -0.0992 -0.0992 0.1791 0.1791 0.2192 0.2192 0.2833 0.2833 0.3780 0.3780 0.6834 0.6834 1.0403 1.0403 4.0532 4.0532 4.2768 4.2768 5.4521 5.4521 6.0948 6.0948 6.5828 6.5828 7.2021 7.2021 10.8333 10.8333 11.2099 11.2100 11.7651 11.7651 12.1282 12.1282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.3042 ( 3964 PWs) bands (ev): -32.2908 -32.2908 -13.5782 -13.5782 -13.2125 -13.2125 -13.1910 -13.1910 -1.9240 -1.9240 -1.8663 -1.8663 -0.5239 -0.5239 -0.4745 -0.4745 -0.3487 -0.3487 -0.1100 -0.1100 0.1752 0.1752 0.2152 0.2152 0.2801 0.2801 0.3779 0.3779 0.7055 0.7055 0.9892 0.9892 4.0291 4.0291 4.0755 4.0755 5.6097 5.6097 6.3416 6.3416 6.7130 6.7130 7.2879 7.2879 10.6310 10.6310 10.7514 10.7514 11.8953 11.8954 12.3558 12.3560 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 3950 PWs) bands (ev): -32.2905 -32.2905 -13.5798 -13.5798 -13.2119 -13.2119 -13.1958 -13.1958 -1.9212 -1.9212 -1.8550 -1.8550 -0.5248 -0.5248 -0.4539 -0.4539 -0.3419 -0.3419 -0.0476 -0.0476 0.1759 0.1759 0.2385 0.2385 0.2975 0.2975 0.3769 0.3769 0.8850 0.8850 1.0697 1.0697 3.9611 3.9611 4.3053 4.3053 4.9431 4.9431 6.0109 6.0109 6.4455 6.4455 6.7171 6.7171 11.2750 11.2750 11.3364 11.3364 11.5243 11.5243 12.0813 12.0814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1521 ( 3950 PWs) bands (ev): -32.2905 -32.2905 -13.5798 -13.5798 -13.2119 -13.2119 -13.1958 -13.1958 -1.9125 -1.9125 -1.8450 -1.8450 -0.5231 -0.5231 -0.4534 -0.4534 -0.3459 -0.3459 -0.0564 -0.0564 0.1747 0.1747 0.2347 0.2347 0.2897 0.2897 0.3742 0.3742 0.8821 0.8821 1.0662 1.0662 3.8682 3.8682 4.1058 4.1058 5.0674 5.0674 6.2755 6.2755 6.5536 6.5536 6.8396 6.8396 10.9100 10.9100 11.2477 11.2478 11.8118 11.8119 12.1159 12.1160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.3042 ( 3958 PWs) bands (ev): -32.2905 -32.2905 -13.5799 -13.5799 -13.2119 -13.2119 -13.1958 -13.1958 -1.9038 -1.9038 -1.8350 -1.8350 -0.5216 -0.5216 -0.4529 -0.4529 -0.3501 -0.3501 -0.0656 -0.0656 0.1736 0.1736 0.2308 0.2308 0.2817 0.2817 0.3717 0.3717 0.8792 0.8792 1.0625 1.0625 3.8165 3.8165 3.9155 3.9155 5.2842 5.2842 6.0441 6.0441 6.8585 6.8585 7.2182 7.2182 10.6041 10.6041 10.8599 10.8599 12.1268 12.1268 12.1790 12.1790 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1521 ( 3961 PWs) bands (ev): -32.2935 -32.2935 -13.5647 -13.5647 -13.2051 -13.2051 -13.1625 -13.1625 -2.3609 -2.3609 -1.9973 -1.9973 -0.5918 -0.5918 -0.5842 -0.5842 -0.5053 -0.5053 -0.3314 -0.3314 0.0961 0.0961 0.1336 0.1336 0.2292 0.2292 0.4160 0.4160 0.4682 0.4682 0.5776 0.5776 4.2045 4.2045 6.7226 6.7226 6.9671 6.9671 7.2571 7.2571 8.0083 8.0083 8.2493 8.2493 10.3381 10.3381 10.5873 10.5873 11.1304 11.1304 11.6843 11.6848 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1521 ( 3966 PWs) bands (ev): -32.2924 -32.2924 -13.5702 -13.5702 -13.2089 -13.2089 -13.1738 -13.1738 -2.1788 -2.1788 -1.9351 -1.9351 -0.5468 -0.5468 -0.5141 -0.5141 -0.4713 -0.4713 -0.2515 -0.2515 0.1246 0.1246 0.1745 0.1745 0.2551 0.2551 0.3642 0.3642 0.4828 0.4828 0.7228 0.7228 4.4159 4.4159 5.2595 5.2595 6.1119 6.1119 6.8433 6.8433 7.8644 7.8644 7.9419 7.9419 10.4270 10.4270 10.5775 10.5775 11.1537 11.1537 11.8993 11.8993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1521 ( 3957 PWs) bands (ev): -32.2913 -32.2913 -13.5761 -13.5761 -13.2146 -13.2146 -13.1824 -13.1824 -2.0082 -2.0082 -1.8903 -1.8903 -0.5134 -0.5134 -0.4956 -0.4956 -0.3568 -0.3568 -0.1319 -0.1319 0.1495 0.1495 0.2069 0.2069 0.2792 0.2792 0.3876 0.3876 0.5666 0.5666 0.9141 0.9141 3.9992 3.9992 4.3738 4.3738 5.8065 5.8065 6.4804 6.4804 7.5201 7.5201 7.5881 7.5881 10.1303 10.1303 10.4529 10.4529 11.2512 11.2512 11.5744 11.5744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1521 ( 3962 PWs) bands (ev): -32.2916 -32.2916 -13.5742 -13.5742 -13.2115 -13.2115 -13.1816 -13.1816 -2.0549 -2.0549 -1.9006 -1.9006 -0.5294 -0.5294 -0.5019 -0.5019 -0.3903 -0.3903 -0.1851 -0.1851 0.1465 0.1465 0.2244 0.2244 0.2634 0.2634 0.3522 0.3522 0.5147 0.5147 0.8740 0.8740 4.3849 4.3849 4.6330 4.6330 5.8940 5.8940 6.2794 6.2794 7.2168 7.2168 7.7036 7.7036 10.5123 10.5123 11.0240 11.0240 11.3710 11.3710 11.6823 11.6824 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1521 ( 3961 PWs) bands (ev): -32.2908 -32.2908 -13.5785 -13.5785 -13.2153 -13.2153 -13.1877 -13.1877 -1.9430 -1.9430 -1.8728 -1.8728 -0.5153 -0.5153 -0.4770 -0.4770 -0.3325 -0.3325 -0.0812 -0.0812 0.1583 0.1583 0.1974 0.1974 0.2819 0.2819 0.4172 0.4172 0.7368 0.7368 0.9783 0.9783 3.7341 3.7341 4.2256 4.2256 5.8374 5.8374 6.0526 6.0526 6.9650 6.9650 7.2741 7.2741 10.4422 10.4422 10.8471 10.8471 11.5168 11.5168 11.7825 11.7827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 9.1680 ev ! total energy = -304.10467529 Ry Harris-Foulkes estimate = -304.10467529 Ry estimated scf accuracy < 3.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -92.09533426 Ry hartree contribution = 74.12151031 Ry xc contribution = -66.75516830 Ry ewald contribution = -219.37568305 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file CaxCdPx2.save init_run : 1.97s CPU 2.35s WALL ( 1 calls) electrons : 57.99s CPU 63.33s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.32s WALL ( 1 calls) potinit : 0.08s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 46.30s CPU 48.23s WALL ( 12 calls) sum_band : 9.18s CPU 10.79s WALL ( 12 calls) v_of_rho : 0.14s CPU 0.12s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.12s CPU 0.11s WALL ( 12 calls) newd : 2.42s CPU 4.14s WALL ( 12 calls) mix_rho : 0.05s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.16s WALL ( 875 calls) cegterg : 43.88s CPU 44.62s WALL ( 420 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.23s WALL ( 420 calls) addusdens : 1.94s CPU 3.47s WALL ( 12 calls) Called by *egterg: h_psi : 24.45s CPU 24.97s WALL ( 2532 calls) s_psi : 2.12s CPU 2.13s WALL ( 2532 calls) g_psi : 0.06s CPU 0.06s WALL ( 2077 calls) cdiaghg : 14.38s CPU 14.41s WALL ( 2462 calls) cegterg:over : 1.20s CPU 1.36s WALL ( 2077 calls) cegterg:upda : 1.35s CPU 1.33s WALL ( 2077 calls) cegterg:last : 0.34s CPU 0.43s WALL ( 455 calls) cdiaghg:chol : 0.92s CPU 0.85s WALL ( 2462 calls) cdiaghg:inve : 0.48s CPU 0.52s WALL ( 2462 calls) cdiaghg:para : 0.71s CPU 0.84s WALL ( 4924 calls) Called by h_psi: h_psi:vloc : 19.52s CPU 19.90s WALL ( 2532 calls) h_psi:vnl : 4.87s CPU 5.00s WALL ( 2532 calls) add_vuspsi : 2.52s CPU 2.53s WALL ( 2532 calls) General routines calbec : 3.13s CPU 3.20s WALL ( 2952 calls) fft : 0.40s CPU 0.40s WALL ( 366 calls) ffts : 0.02s CPU 0.02s WALL ( 96 calls) fftw : 19.78s CPU 20.12s WALL ( 298556 calls) interpolate : 0.10s CPU 0.08s WALL ( 96 calls) Parallel routines fft_scatter : 7.64s CPU 8.12s WALL ( 299018 calls) PWSCF : 1m 4.04s CPU 1m11.98s WALL This run was terminated on: 16:34:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=