Program PWSCF v.5.4.0 starts on 20Mar2017 at 23:41:56 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 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 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 18 12 3 1058 576 85 Max 19 13 4 1068 596 98 Sum 1305 869 241 76545 42181 6495 bravais-lattice index = 14 lattice parameter (alat) = 7.6931 a.u. unit-cell volume = 999.9650 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 274.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.693075 celldm(2)= 1.000000 celldm(3)= 2.196266 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 2.196266 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.455318 ) PseudoPot. # 1 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential H 1.00 1.00790 H( 1.00) Ca 10.00 40.07800 Ca( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.1517727), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.1517727), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.1517727), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.1517727), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.1517727), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.1517727), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.1517727), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.1517727), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.1517727), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.1517727), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.1517727), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.1517727), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.1517727), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.1517727), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.1517727), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.1517727), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.1517727), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.1517727), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.1517727), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.1517727), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.1517727), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.1517727), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.1517727), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.1517727), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.1517727), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.1517727), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.1517727), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.1517727), wk = 0.0136054 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0068027 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0136054 k( 3) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0272109 k( 4) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 5) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0272109 k( 6) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 7) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0272109 k( 8) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 9) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0136054 k( 10) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0272109 k( 11) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0272109 k( 12) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 13) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0272109 k( 14) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 15) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0136054 k( 16) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0272109 k( 17) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0272109 k( 18) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 19) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0136054 k( 20) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0272109 k( 21) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0272109 k( 22) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0272109 k( 23) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0272109 k( 24) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0136054 k( 25) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0136054 k( 26) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 27) = ( 0.2857143 -0.1428571 0.0000000), wk = 0.0272109 k( 28) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0272109 k( 29) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0272109 k( 30) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0272109 k( 31) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0272109 k( 32) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0272109 k( 33) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0272109 k( 34) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0272109 k( 35) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0136054 k( 36) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0136054 k( 37) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 38) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0272109 k( 39) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0272109 k( 40) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0272109 k( 41) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0272109 k( 42) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0136054 k( 43) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0136054 k( 44) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0136054 Dense grid: 76545 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 42181 G-vectors FFT dimensions: ( 36, 36, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.11 Mb ( 158, 44) NL pseudopotentials 0.17 Mb ( 79, 140) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1064) G-vector shells 0.00 Mb ( 541) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.42 Mb ( 158, 176) Each subspace H/S matrix 0.01 Mb ( 29, 29) Each matrix 0.19 Mb ( 140, 2, 44) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 35.99011, renormalised to 36.00000 Starting wfc are 52 randomized atomic wfcs total cpu time spent up to now is 7.0 secs per-process dynamical memory: 8.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.45E-04, avg # of iterations = 4.2 total cpu time spent up to now is 36.9 secs total energy = -219.61663749 Ry Harris-Foulkes estimate = -219.79222937 Ry estimated scf accuracy < 0.27821250 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.73E-04, avg # of iterations = 5.2 total cpu time spent up to now is 51.1 secs total energy = -219.66379558 Ry Harris-Foulkes estimate = -219.79797110 Ry estimated scf accuracy < 0.25214058 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.00E-04, avg # of iterations = 3.8 total cpu time spent up to now is 62.2 secs total energy = -219.72588247 Ry Harris-Foulkes estimate = -219.73330288 Ry estimated scf accuracy < 0.01637538 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.55E-05, avg # of iterations = 10.0 total cpu time spent up to now is 82.2 secs total energy = -219.73246252 Ry Harris-Foulkes estimate = -219.73254542 Ry estimated scf accuracy < 0.00070395 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 1 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 = 1.96E-06, avg # of iterations = 10.9 total cpu time spent up to now is 104.5 secs total energy = -219.73274905 Ry Harris-Foulkes estimate = -219.73273979 Ry estimated scf accuracy < 0.00005530 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-07, avg # of iterations = 5.5 total cpu time spent up to now is 118.8 secs total energy = -219.73276645 Ry Harris-Foulkes estimate = -219.73276789 Ry estimated scf accuracy < 0.00000474 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-08, avg # of iterations = 3.4 total cpu time spent up to now is 130.0 secs total energy = -219.73276714 Ry Harris-Foulkes estimate = -219.73276745 Ry estimated scf accuracy < 0.00000061 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 4.2 total cpu time spent up to now is 144.4 secs total energy = -219.73276744 Ry Harris-Foulkes estimate = -219.73276749 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.8 total cpu time spent up to now is 157.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5273 PWs) bands (ev): -35.7368 -35.7368 -35.7313 -35.7313 -16.9836 -16.9836 -16.9542 -16.9542 -16.6245 -16.6245 -16.5878 -16.5878 -16.5739 -16.5739 -16.5559 -16.5559 -7.8141 -7.8141 -7.5139 -7.5139 0.2955 0.2955 2.3626 2.3626 2.4329 2.4329 3.1293 3.1293 3.3375 3.3375 3.4209 3.4209 3.7885 3.7885 3.8932 3.8932 7.3491 7.3491 7.9511 7.9511 8.8109 8.8109 8.8359 8.8360 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1518 ( 5308 PWs) bands (ev): -35.7369 -35.7369 -35.7313 -35.7313 -16.9836 -16.9836 -16.9544 -16.9544 -16.6244 -16.6244 -16.5881 -16.5881 -16.5739 -16.5739 -16.5560 -16.5560 -7.8012 -7.8012 -7.5286 -7.5286 0.4964 0.4964 1.5666 1.5666 2.7903 2.7903 2.9398 2.9398 3.4133 3.4133 3.7978 3.7978 3.8954 3.8954 3.9747 3.9747 7.2885 7.2885 8.1043 8.1043 8.3720 8.3720 8.8082 8.9481 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 5269 PWs) bands (ev): -35.7360 -35.7360 -35.7310 -35.7310 -16.9845 -16.9845 -16.9583 -16.9583 -16.6246 -16.6246 -16.5935 -16.5935 -16.5758 -16.5758 -16.5614 -16.5614 -7.7478 -7.7478 -7.4722 -7.4722 0.4397 0.4397 2.1200 2.1200 2.1858 2.1858 2.9647 2.9647 3.1499 3.1499 3.4300 3.4300 3.6881 3.6881 3.8966 3.8966 7.6369 7.6369 7.8411 7.8411 8.6246 8.6249 8.6419 8.6419 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1518 ( 5286 PWs) bands (ev): -35.7360 -35.7360 -35.7310 -35.7310 -16.9844 -16.9844 -16.9584 -16.9584 -16.6245 -16.6245 -16.5936 -16.5936 -16.5758 -16.5758 -16.5615 -16.5615 -7.7367 -7.7367 -7.4846 -7.4846 0.5925 0.5925 1.5923 1.5923 2.4640 2.4640 2.7208 2.7208 3.2654 3.2654 3.4864 3.4864 3.8487 3.8487 4.0329 4.0329 7.5752 7.5752 8.1173 8.1173 8.3923 8.3923 8.6243 8.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 5257 PWs) bands (ev): -35.7340 -35.7340 -35.7305 -35.7305 -16.9866 -16.9866 -16.9689 -16.9689 -16.6272 -16.6272 -16.6073 -16.6073 -16.5797 -16.5797 -16.5688 -16.5688 -7.5831 -7.5831 -7.3834 -7.3834 0.8058 0.8058 1.3875 1.3875 1.5548 1.5548 2.7535 2.7535 3.1257 3.1257 3.4413 3.4413 3.6532 3.6532 3.8215 3.8215 7.6766 7.6766 7.9576 7.9576 8.4554 8.4554 8.6285 8.6285 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1518 ( 5266 PWs) bands (ev): -35.7340 -35.7340 -35.7305 -35.7305 -16.9865 -16.9865 -16.9689 -16.9689 -16.6271 -16.6271 -16.6075 -16.6075 -16.5797 -16.5797 -16.5688 -16.5688 -7.5762 -7.5762 -7.3905 -7.3905 0.7218 0.7218 1.4276 1.4276 1.7707 1.7707 2.4937 2.4937 3.2065 3.2065 3.3749 3.3749 3.5737 3.5737 3.9385 3.9385 7.8611 7.8611 8.0505 8.0505 8.4875 8.4875 8.7893 8.7893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 5272 PWs) bands (ev): -35.7319 -35.7319 -35.7306 -35.7306 -16.9867 -16.9867 -16.9805 -16.9805 -16.6293 -16.6293 -16.6224 -16.6224 -16.5784 -16.5784 -16.5737 -16.5737 -7.4126 -7.4126 -7.3383 -7.3383 0.7979 0.7979 0.8579 0.8579 1.6395 1.6395 2.2903 2.2903 3.2176 3.2176 3.3164 3.3164 3.7614 3.7614 3.8251 3.8251 7.6770 7.6770 7.8927 7.8927 8.5794 8.5794 8.9055 8.9055 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1518 ( 5272 PWs) bands (ev): -35.7319 -35.7319 -35.7307 -35.7307 -16.9867 -16.9867 -16.9805 -16.9805 -16.6293 -16.6293 -16.6224 -16.6224 -16.5784 -16.5784 -16.5736 -16.5736 -7.4102 -7.4102 -7.3403 -7.3403 0.6396 0.6396 0.8374 0.8374 2.0016 2.0016 2.4694 2.4694 3.0797 3.0797 3.2784 3.2784 3.5003 3.5003 3.7219 3.7219 7.9599 7.9600 8.0835 8.0835 8.6491 8.6491 8.9690 8.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 5286 PWs) bands (ev): -35.7352 -35.7352 -35.7307 -35.7307 -16.9854 -16.9854 -16.9621 -16.9621 -16.6240 -16.6240 -16.5976 -16.5976 -16.5789 -16.5789 -16.5677 -16.5677 -7.6852 -7.6852 -7.4323 -7.4323 0.5811 0.5811 2.0408 2.0408 2.0787 2.0787 2.6911 2.6911 2.9608 2.9608 3.3086 3.3086 3.5998 3.5998 3.8184 3.8184 7.9492 7.9492 8.0007 8.0007 8.4405 8.4405 8.7243 8.7249 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1518 ( 5267 PWs) bands (ev): -35.7352 -35.7352 -35.7307 -35.7307 -16.9853 -16.9853 -16.9621 -16.9621 -16.6238 -16.6238 -16.5977 -16.5977 -16.5788 -16.5788 -16.5677 -16.5677 -7.6756 -7.6756 -7.4429 -7.4429 0.6980 0.6980 1.6198 1.6198 2.3509 2.3509 2.6086 2.6086 2.9556 2.9556 3.1798 3.1798 3.7791 3.7791 3.9696 3.9696 7.9272 7.9272 8.1091 8.1091 8.5001 8.5001 8.7510 8.7511 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 5262 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9716 -16.9716 -16.6252 -16.6252 -16.6086 -16.6086 -16.5854 -16.5854 -16.5756 -16.5756 -7.5301 -7.5301 -7.3471 -7.3471 0.9353 0.9353 1.4561 1.4561 1.5946 1.5946 2.5779 2.5779 2.7888 2.7888 3.1860 3.1860 3.5541 3.5541 3.6707 3.6707 7.8915 7.8915 8.1953 8.1953 8.3879 8.3879 8.9048 8.9049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1518 ( 5266 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9717 -16.9717 -16.6252 -16.6252 -16.6087 -16.6087 -16.5854 -16.5854 -16.5756 -16.5756 -7.5240 -7.5240 -7.3534 -7.3534 0.8552 0.8552 1.4563 1.4563 1.8138 1.8138 2.4316 2.4316 2.8357 2.8357 3.0497 3.0497 3.5078 3.5078 3.7987 3.7987 8.0218 8.0218 8.3109 8.3109 8.4685 8.4685 8.8289 8.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 5271 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3705 -7.3705 -7.3026 -7.3026 0.8907 0.8907 0.9440 0.9440 1.7270 1.7270 2.3304 2.3304 2.8516 2.8516 2.9744 2.9744 3.5936 3.5936 3.6524 3.6524 7.8272 7.8272 7.9622 7.9622 8.6589 8.6589 9.0623 9.0626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1518 ( 5279 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3684 -7.3684 -7.3044 -7.3044 0.7586 0.7586 0.9223 0.9223 2.0238 2.0238 2.4434 2.4434 2.8343 2.8343 3.0212 3.0212 3.2963 3.2963 3.5543 3.5543 8.0916 8.0916 8.2262 8.2262 8.5787 8.5787 8.9548 8.9551 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 5268 PWs) bands (ev): -35.7316 -35.7316 -35.7294 -35.7294 -16.9894 -16.9894 -16.9789 -16.9789 -16.6232 -16.6232 -16.6123 -16.6123 -16.5974 -16.5974 -16.5869 -16.5869 -7.4000 -7.4000 -7.2682 -7.2682 1.2112 1.2112 1.4019 1.4019 1.7033 1.7033 2.0236 2.0236 2.3025 2.3025 3.0605 3.0605 3.3242 3.3242 3.4822 3.4822 8.1009 8.1009 8.1112 8.1112 8.5514 8.5514 9.0468 9.0470 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1518 ( 5262 PWs) bands (ev): -35.7316 -35.7316 -35.7294 -35.7294 -16.9894 -16.9894 -16.9789 -16.9789 -16.6232 -16.6232 -16.6124 -16.6124 -16.5973 -16.5973 -16.5869 -16.5869 -7.3958 -7.3958 -7.2723 -7.2723 1.1307 1.1307 1.3852 1.3852 1.7440 1.7440 2.1945 2.1945 2.3227 2.3227 2.8189 2.8189 3.3579 3.3579 3.5638 3.5638 8.0188 8.0188 8.4735 8.4735 8.6048 8.6048 8.8999 8.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 5249 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9866 -16.9866 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2700 -7.2700 -7.2212 -7.2212 1.0649 1.0649 1.0980 1.0980 1.9322 1.9322 2.1128 2.1128 2.2390 2.2390 2.6716 2.6716 3.2912 3.2912 3.3822 3.3822 7.8521 7.8521 7.9260 7.9260 8.9433 8.9433 9.2863 9.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1518 ( 5262 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9867 -16.9867 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2684 -7.2684 -7.2225 -7.2225 1.0166 1.0166 1.0854 1.0854 1.8944 1.8944 2.1170 2.1170 2.4190 2.4190 2.7326 2.7326 3.1705 3.1705 3.3429 3.3429 8.0569 8.0569 8.3178 8.3179 8.6248 8.6248 8.9625 8.9627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 5286 PWs) bands (ev): -35.7287 -35.7287 -35.7284 -35.7284 -16.9927 -16.9927 -16.9914 -16.9914 -16.6270 -16.6270 -16.6193 -16.6193 -16.6086 -16.6086 -16.6008 -16.6008 -7.1777 -7.1777 -7.1597 -7.1597 1.0524 1.0524 1.0826 1.0826 1.8053 1.8053 1.8689 1.8689 2.4555 2.4555 2.7968 2.7968 2.9765 2.9765 3.1357 3.1357 7.4641 7.4641 7.4960 7.4960 9.3639 9.3639 9.5413 9.5413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1518 ( 5255 PWs) bands (ev): -35.7287 -35.7287 -35.7284 -35.7284 -16.9927 -16.9927 -16.9914 -16.9914 -16.6270 -16.6270 -16.6192 -16.6192 -16.6085 -16.6085 -16.6007 -16.6007 -7.1770 -7.1770 -7.1601 -7.1601 1.0566 1.0566 1.0921 1.0921 1.7418 1.7418 1.8382 1.8382 2.5472 2.5472 2.7494 2.7494 3.0122 3.0122 3.1285 3.1285 7.8266 7.8266 7.8995 7.8995 8.7637 8.7637 9.0010 9.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1518 ( 5286 PWs) bands (ev): -35.7360 -35.7360 -35.7310 -35.7310 -16.9844 -16.9844 -16.9584 -16.9584 -16.6245 -16.6245 -16.5936 -16.5936 -16.5758 -16.5758 -16.5615 -16.5615 -7.7367 -7.7367 -7.4846 -7.4846 0.5925 0.5925 1.5923 1.5923 2.4640 2.4640 2.7208 2.7208 3.2654 3.2654 3.4864 3.4864 3.8487 3.8487 4.0329 4.0329 7.5752 7.5752 8.1173 8.1173 8.3923 8.3923 8.6243 8.6243 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.1518 ( 5266 PWs) bands (ev): -35.7340 -35.7340 -35.7305 -35.7305 -16.9865 -16.9865 -16.9689 -16.9689 -16.6271 -16.6271 -16.6075 -16.6075 -16.5797 -16.5797 -16.5688 -16.5688 -7.5762 -7.5762 -7.3905 -7.3905 0.7218 0.7218 1.4276 1.4276 1.7707 1.7707 2.4937 2.4937 3.2065 3.2065 3.3749 3.3749 3.5737 3.5737 3.9385 3.9385 7.8611 7.8611 8.0505 8.0505 8.4875 8.4875 8.7893 8.7893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1518 ( 5272 PWs) bands (ev): -35.7319 -35.7319 -35.7307 -35.7307 -16.9867 -16.9867 -16.9805 -16.9805 -16.6293 -16.6293 -16.6224 -16.6224 -16.5784 -16.5784 -16.5736 -16.5736 -7.4102 -7.4102 -7.3403 -7.3403 0.6396 0.6396 0.8374 0.8374 2.0016 2.0016 2.4694 2.4694 3.0797 3.0797 3.2784 3.2784 3.5003 3.5003 3.7219 3.7219 7.9599 7.9600 8.0835 8.0835 8.6491 8.6491 8.9690 8.9691 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.0000 ( 5286 PWs) bands (ev): -35.7352 -35.7352 -35.7307 -35.7307 -16.9854 -16.9854 -16.9621 -16.9621 -16.6240 -16.6240 -16.5976 -16.5976 -16.5789 -16.5789 -16.5677 -16.5677 -7.6852 -7.6852 -7.4323 -7.4323 0.5811 0.5811 2.0408 2.0408 2.0787 2.0787 2.6911 2.6911 2.9608 2.9608 3.3086 3.3086 3.5998 3.5998 3.8184 3.8184 7.9492 7.9492 8.0007 8.0007 8.4405 8.4405 8.7242 8.7242 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1518 ( 5267 PWs) bands (ev): -35.7352 -35.7352 -35.7307 -35.7307 -16.9853 -16.9853 -16.9621 -16.9621 -16.6238 -16.6238 -16.5977 -16.5977 -16.5788 -16.5788 -16.5677 -16.5677 -7.6756 -7.6756 -7.4429 -7.4429 0.6980 0.6980 1.6198 1.6198 2.3509 2.3509 2.6086 2.6086 2.9556 2.9556 3.1798 3.1798 3.7791 3.7791 3.9696 3.9696 7.9272 7.9272 8.1091 8.1091 8.5001 8.5001 8.7509 8.7509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1518 ( 5267 PWs) bands (ev): -35.7352 -35.7352 -35.7307 -35.7307 -16.9853 -16.9853 -16.9621 -16.9621 -16.6238 -16.6238 -16.5977 -16.5977 -16.5788 -16.5788 -16.5677 -16.5677 -7.6756 -7.6756 -7.4429 -7.4429 0.6980 0.6980 1.6198 1.6198 2.3509 2.3509 2.6086 2.6086 2.9556 2.9556 3.1798 3.1798 3.7791 3.7791 3.9696 3.9696 7.9272 7.9272 8.1091 8.1091 8.5001 8.5001 8.7509 8.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 5262 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9716 -16.9716 -16.6252 -16.6252 -16.6086 -16.6086 -16.5854 -16.5854 -16.5756 -16.5756 -7.5301 -7.5301 -7.3471 -7.3471 0.9353 0.9353 1.4561 1.4561 1.5946 1.5946 2.5779 2.5779 2.7888 2.7888 3.1860 3.1860 3.5541 3.5541 3.6707 3.6707 7.8915 7.8915 8.1953 8.1953 8.3879 8.3879 8.9048 8.9049 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1518 ( 5266 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9717 -16.9717 -16.6252 -16.6252 -16.6087 -16.6087 -16.5854 -16.5854 -16.5756 -16.5756 -7.5240 -7.5240 -7.3534 -7.3534 0.8552 0.8552 1.4563 1.4563 1.8138 1.8138 2.4316 2.4316 2.8357 2.8357 3.0497 3.0497 3.5078 3.5078 3.7987 3.7987 8.0218 8.0218 8.3109 8.3109 8.4685 8.4685 8.8290 8.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1518 ( 5266 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9717 -16.9717 -16.6252 -16.6252 -16.6087 -16.6087 -16.5854 -16.5854 -16.5756 -16.5756 -7.5240 -7.5240 -7.3534 -7.3534 0.8552 0.8552 1.4563 1.4563 1.8138 1.8138 2.4316 2.4316 2.8357 2.8357 3.0497 3.0497 3.5078 3.5078 3.7987 3.7987 8.0218 8.0218 8.3109 8.3109 8.4685 8.4685 8.8290 8.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1518 ( 5266 PWs) bands (ev): -35.7333 -35.7333 -35.7301 -35.7301 -16.9874 -16.9874 -16.9717 -16.9717 -16.6252 -16.6252 -16.6087 -16.6087 -16.5854 -16.5854 -16.5756 -16.5756 -7.5240 -7.5240 -7.3534 -7.3534 0.8552 0.8552 1.4563 1.4563 1.8138 1.8138 2.4316 2.4316 2.8357 2.8357 3.0497 3.0497 3.5078 3.5078 3.7987 3.7987 8.0218 8.0218 8.3109 8.3109 8.4685 8.4685 8.8290 8.8290 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 5271 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3705 -7.3705 -7.3026 -7.3026 0.8907 0.8907 0.9440 0.9440 1.7270 1.7270 2.3304 2.3304 2.8516 2.8516 2.9744 2.9744 3.5936 3.5936 3.6524 3.6524 7.8272 7.8272 7.9622 7.9622 8.6589 8.6589 9.0625 9.0628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1518 ( 5279 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3684 -7.3684 -7.3044 -7.3044 0.7586 0.7586 0.9223 0.9223 2.0238 2.0238 2.4434 2.4434 2.8343 2.8343 3.0212 3.0212 3.2963 3.2963 3.5543 3.5543 8.0916 8.0916 8.2262 8.2262 8.5787 8.5787 8.9549 8.9549 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1518 ( 5279 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3684 -7.3684 -7.3044 -7.3044 0.7586 0.7586 0.9223 0.9223 2.0238 2.0238 2.4434 2.4434 2.8343 2.8343 3.0212 3.0212 3.2963 3.2963 3.5543 3.5543 8.0916 8.0916 8.2262 8.2262 8.5787 8.5787 8.9549 8.9552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1518 ( 5279 PWs) bands (ev): -35.7313 -35.7313 -35.7302 -35.7302 -16.9877 -16.9877 -16.9822 -16.9822 -16.6282 -16.6282 -16.6209 -16.6209 -16.5860 -16.5860 -16.5797 -16.5797 -7.3684 -7.3684 -7.3044 -7.3044 0.7586 0.7586 0.9223 0.9223 2.0238 2.0238 2.4434 2.4434 2.8343 2.8343 3.0212 3.0212 3.2963 3.2963 3.5543 3.5543 8.0916 8.0916 8.2262 8.2262 8.5787 8.5787 8.9548 8.9555 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.0000 ( 5268 PWs) bands (ev): -35.7316 -35.7316 -35.7294 -35.7294 -16.9894 -16.9894 -16.9789 -16.9789 -16.6232 -16.6232 -16.6123 -16.6123 -16.5974 -16.5974 -16.5869 -16.5869 -7.4000 -7.4000 -7.2682 -7.2682 1.2112 1.2112 1.4019 1.4019 1.7033 1.7033 2.0236 2.0236 2.3025 2.3025 3.0605 3.0605 3.3242 3.3242 3.4822 3.4822 8.1009 8.1009 8.1112 8.1112 8.5514 8.5514 9.0468 9.0468 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1518 ( 5262 PWs) bands (ev): -35.7316 -35.7316 -35.7294 -35.7294 -16.9894 -16.9894 -16.9789 -16.9789 -16.6232 -16.6232 -16.6124 -16.6124 -16.5973 -16.5973 -16.5869 -16.5869 -7.3958 -7.3958 -7.2723 -7.2723 1.1307 1.1307 1.3852 1.3852 1.7440 1.7440 2.1945 2.1945 2.3227 2.3227 2.8189 2.8189 3.3579 3.3579 3.5638 3.5638 8.0188 8.0188 8.4735 8.4735 8.6048 8.6048 8.8999 8.8999 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1518 ( 5262 PWs) bands (ev): -35.7316 -35.7316 -35.7294 -35.7294 -16.9894 -16.9894 -16.9789 -16.9789 -16.6232 -16.6232 -16.6124 -16.6124 -16.5973 -16.5973 -16.5869 -16.5869 -7.3958 -7.3958 -7.2723 -7.2723 1.1307 1.1307 1.3852 1.3852 1.7440 1.7440 2.1945 2.1945 2.3227 2.3227 2.8189 2.8189 3.3579 3.3579 3.5638 3.5638 8.0188 8.0188 8.4735 8.4735 8.6048 8.6048 8.8999 8.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 5249 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9866 -16.9866 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2700 -7.2700 -7.2212 -7.2212 1.0649 1.0649 1.0980 1.0980 1.9322 1.9322 2.1128 2.1128 2.2390 2.2390 2.6716 2.6716 3.2912 3.2912 3.3822 3.3822 7.8521 7.8521 7.9260 7.9260 8.9433 8.9433 9.2864 9.2864 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1518 ( 5262 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9867 -16.9867 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2684 -7.2684 -7.2225 -7.2225 1.0166 1.0166 1.0854 1.0854 1.8944 1.8944 2.1170 2.1170 2.4190 2.4190 2.7326 2.7326 3.1705 3.1705 3.3429 3.3429 8.0569 8.0569 8.3178 8.3179 8.6248 8.6248 8.9624 8.9625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1518 ( 5262 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9867 -16.9867 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2684 -7.2684 -7.2225 -7.2225 1.0166 1.0166 1.0854 1.0854 1.8944 1.8944 2.1170 2.1170 2.4190 2.4190 2.7326 2.7326 3.1705 3.1705 3.3429 3.3429 8.0569 8.0569 8.3178 8.3178 8.6248 8.6248 8.9626 8.9628 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1518 ( 5262 PWs) bands (ev): -35.7299 -35.7299 -35.7291 -35.7291 -16.9903 -16.9903 -16.9867 -16.9867 -16.6270 -16.6270 -16.6169 -16.6169 -16.6022 -16.6022 -16.5920 -16.5920 -7.2684 -7.2684 -7.2225 -7.2225 1.0166 1.0166 1.0854 1.0854 1.8944 1.8944 2.1170 2.1170 2.4190 2.4190 2.7326 2.7326 3.1705 3.1705 3.3429 3.3429 8.0569 8.0569 8.3178 8.3178 8.6248 8.6248 8.9625 8.9625 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.0000 ( 5286 PWs) bands (ev): -35.7287 -35.7287 -35.7284 -35.7284 -16.9927 -16.9927 -16.9914 -16.9914 -16.6270 -16.6270 -16.6193 -16.6193 -16.6086 -16.6086 -16.6008 -16.6008 -7.1777 -7.1777 -7.1597 -7.1597 1.0524 1.0524 1.0826 1.0826 1.8053 1.8053 1.8689 1.8689 2.4555 2.4555 2.7968 2.7968 2.9765 2.9765 3.1357 3.1357 7.4641 7.4641 7.4960 7.4960 9.3639 9.3639 9.5413 9.5413 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1518 ( 5255 PWs) bands (ev): -35.7287 -35.7287 -35.7284 -35.7284 -16.9927 -16.9927 -16.9914 -16.9914 -16.6270 -16.6270 -16.6192 -16.6192 -16.6085 -16.6085 -16.6007 -16.6007 -7.1770 -7.1770 -7.1601 -7.1601 1.0566 1.0566 1.0921 1.0921 1.7418 1.7418 1.8382 1.8382 2.5472 2.5472 2.7494 2.7494 3.0122 3.0122 3.1285 3.1285 7.8266 7.8266 7.8995 7.8995 8.7637 8.7637 9.0010 9.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1518 ( 5255 PWs) bands (ev): -35.7287 -35.7287 -35.7284 -35.7284 -16.9927 -16.9927 -16.9914 -16.9914 -16.6270 -16.6270 -16.6192 -16.6192 -16.6085 -16.6085 -16.6007 -16.6007 -7.1770 -7.1770 -7.1601 -7.1601 1.0566 1.0566 1.0921 1.0921 1.7418 1.7418 1.8382 1.8382 2.5472 2.5472 2.7494 2.7494 3.0122 3.0122 3.1285 3.1285 7.8266 7.8266 7.8995 7.8995 8.7637 8.7637 9.0010 9.0010 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7352 ev ! total energy = -219.73276747 Ry Harris-Foulkes estimate = -219.73276747 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -78.98667165 Ry hartree contribution = 48.67674548 Ry xc contribution = -57.29759480 Ry ewald contribution = -132.12524650 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file CaHI.save init_run : 8.75s CPU 4.67s WALL ( 1 calls) electrons : 269.38s CPU 150.22s WALL ( 1 calls) Called by init_run: wfcinit : 7.20s CPU 3.82s WALL ( 1 calls) potinit : 0.37s CPU 0.20s WALL ( 1 calls) Called by electrons: c_bands : 239.62s CPU 134.69s WALL ( 10 calls) sum_band : 27.13s CPU 14.16s WALL ( 10 calls) v_of_rho : 0.22s CPU 0.11s WALL ( 10 calls) v_h : 0.03s CPU 0.02s WALL ( 10 calls) v_xc : 0.19s CPU 0.09s WALL ( 10 calls) newd : 2.54s CPU 1.31s WALL ( 10 calls) mix_rho : 0.16s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.11s WALL ( 924 calls) cegterg : 236.72s CPU 133.19s WALL ( 440 calls) Called by sum_band: sum_band:bec : 6.12s CPU 3.10s WALL ( 440 calls) addusdens : 0.60s CPU 0.34s WALL ( 10 calls) Called by *egterg: h_psi : 122.99s CPU 65.57s WALL ( 3121 calls) s_psi : 4.00s CPU 2.20s WALL ( 3121 calls) g_psi : 0.08s CPU 0.04s WALL ( 2637 calls) cdiaghg : 99.47s CPU 59.63s WALL ( 3033 calls) cegterg:over : 7.62s CPU 4.21s WALL ( 2637 calls) cegterg:upda : 4.10s CPU 2.25s WALL ( 2637 calls) cegterg:last : 0.84s CPU 0.57s WALL ( 460 calls) cdiaghg:chol : 3.42s CPU 2.07s WALL ( 3033 calls) cdiaghg:inve : 1.49s CPU 0.96s WALL ( 3033 calls) cdiaghg:para : 7.13s CPU 4.21s WALL ( 6066 calls) Called by h_psi: h_psi:vloc : 112.41s CPU 60.00s WALL ( 3121 calls) h_psi:vnl : 10.50s CPU 5.52s WALL ( 3121 calls) add_vuspsi : 6.12s CPU 3.10s WALL ( 3121 calls) General routines calbec : 5.52s CPU 3.02s WALL ( 3561 calls) fft : 0.76s CPU 0.39s WALL ( 304 calls) ffts : 0.13s CPU 0.07s WALL ( 80 calls) fftw : 127.67s CPU 67.94s WALL ( 287592 calls) interpolate : 0.31s CPU 0.16s WALL ( 80 calls) Parallel routines fft_scatter : 101.46s CPU 53.92s WALL ( 287976 calls) PWSCF : 4m45.46s CPU 2m44.97s WALL This run was terminated on: 23:44:41 20Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=