Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:27:49 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 78 18 5 43502 5006 785 Max 79 19 6 43551 5113 840 Sum 2839 673 199 1567281 181989 29181 bravais-lattice index = 14 lattice parameter (alat) = 8.0124 a.u. unit-cell volume = 5744.9646 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 208.00 number of Kohn-Sham states= 250 kinetic-energy cutoff = 38.0000 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)= 8.012438 celldm(2)= 1.000000 celldm(3)= 12.896226 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 12.896226 ) 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 0.077542 ) 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 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 Cd 12.00 112.41100 Cd( 1.00) I 7.00 126.90450 I( 1.00) 12 Sym. Ops. (no inversion) found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) 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. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 6.4481132 ) 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 C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.0258474), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.0258474), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.0258474), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 1567281 G-vectors FFT dimensions: ( 72, 72, 864) Smooth grid: 181989 G-vectors FFT dimensions: ( 32, 32, 405) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.91 Mb ( 1288, 250) NL pseudopotentials 8.02 Mb ( 644, 816) Each V/rho on FFT grid 1.90 Mb ( 124416) Each G-vector array 0.33 Mb ( 43537) G-vector shells 0.16 Mb ( 20511) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 19.65 Mb ( 1288, 1000) Each subspace H/S matrix 0.95 Mb ( 250, 250) Each matrix 6.23 Mb ( 816, 2, 250) Arrays for rho mixing 15.19 Mb ( 124416, 8) Initial potential from superposition of free atoms starting charge 207.96782, renormalised to 208.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 1.39E-04, avg # of iterations = 5.7 total cpu time spent up to now is 88.7 secs total energy = -1337.91051494 Ry Harris-Foulkes estimate = -1338.05460199 Ry estimated scf accuracy < 0.27675837 Ry iteration # 2 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.33E-04, avg # of iterations = 3.0 total cpu time spent up to now is 124.6 secs total energy = -1337.95053322 Ry Harris-Foulkes estimate = -1338.02299680 Ry estimated scf accuracy < 0.11820336 Ry iteration # 3 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-05, avg # of iterations = 3.7 total cpu time spent up to now is 161.5 secs total energy = -1337.98354043 Ry Harris-Foulkes estimate = -1337.99278799 Ry estimated scf accuracy < 0.02002168 Ry iteration # 4 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.63E-06, avg # of iterations = 5.3 total cpu time spent up to now is 194.0 secs total energy = -1337.98803368 Ry Harris-Foulkes estimate = -1337.98892619 Ry estimated scf accuracy < 0.00214902 Ry iteration # 5 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 9.5 total cpu time spent up to now is 239.2 secs total energy = -1337.98838103 Ry Harris-Foulkes estimate = -1337.98866771 Ry estimated scf accuracy < 0.00059801 Ry iteration # 6 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-07, avg # of iterations = 8.0 total cpu time spent up to now is 275.2 secs total energy = -1337.98851092 Ry Harris-Foulkes estimate = -1337.98866241 Ry estimated scf accuracy < 0.00051532 Ry iteration # 7 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-07, avg # of iterations = 6.7 total cpu time spent up to now is 306.9 secs total energy = -1337.98858001 Ry Harris-Foulkes estimate = -1337.98858061 Ry estimated scf accuracy < 0.00000187 Ry iteration # 8 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 4.0 total cpu time spent up to now is 351.2 secs total energy = -1337.98858196 Ry Harris-Foulkes estimate = -1337.98858467 Ry estimated scf accuracy < 0.00000937 Ry iteration # 9 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.00E-10, avg # of iterations = 3.0 total cpu time spent up to now is 380.4 secs total energy = -1337.98858308 Ry Harris-Foulkes estimate = -1337.98858329 Ry estimated scf accuracy < 0.00000084 Ry iteration # 10 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.04E-10, avg # of iterations = 1.8 total cpu time spent up to now is 406.3 secs total energy = -1337.98858308 Ry Harris-Foulkes estimate = -1337.98858314 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 438.6 secs total energy = -1337.98858311 Ry Harris-Foulkes estimate = -1337.98858313 Ry estimated scf accuracy < 0.00000008 Ry iteration # 12 ecut= 38.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.96E-11, avg # of iterations = 2.0 total cpu time spent up to now is 465.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22661 PWs) bands (ev): -7.9574 -7.9574 -7.9415 -7.9415 -7.9352 -7.9352 -7.8873 -7.8873 -7.8837 -7.8837 -7.8184 -7.8184 -7.8128 -7.8128 -7.7758 -7.7758 -7.4606 -7.4606 -7.4159 -7.4159 -7.4104 -7.4104 -7.3263 -7.3263 -7.3227 -7.3227 -7.2558 -7.2558 -7.2495 -7.2495 -7.2256 -7.2256 -3.7905 -3.7905 -3.7905 -3.7905 -3.7870 -3.7870 -3.7870 -3.7870 -3.7820 -3.7820 -3.7820 -3.7820 -3.7772 -3.7772 -3.7772 -3.7772 -3.7543 -3.7543 -3.7543 -3.7543 -3.7504 -3.7504 -3.7504 -3.7504 -3.7454 -3.7454 -3.7454 -3.7454 -3.7403 -3.7403 -3.7403 -3.7403 -3.1739 -3.1739 -3.1739 -3.1739 -3.1696 -3.1696 -3.1695 -3.1695 -3.1646 -3.1646 -3.1646 -3.1646 -3.1592 -3.1592 -3.1592 -3.1592 -3.0615 -3.0615 -3.0615 -3.0615 -3.0579 -3.0579 -3.0579 -3.0579 -3.0529 -3.0529 -3.0529 -3.0529 -3.0479 -3.0479 -3.0479 -3.0479 -3.0229 -3.0229 -3.0229 -3.0229 -3.0188 -3.0188 -3.0187 -3.0187 -3.0138 -3.0138 -3.0138 -3.0138 -3.0085 -3.0085 -3.0085 -3.0085 0.3436 0.3436 0.4191 0.4191 0.4250 0.4250 0.6394 0.6394 0.6428 0.6428 0.9333 0.9333 0.9386 0.9386 1.1091 1.1091 2.3075 2.3075 2.5084 2.5084 2.5126 2.5126 2.8449 2.8449 2.8472 2.8472 3.0530 3.0530 3.0586 3.0586 3.1200 3.1200 3.5346 3.5346 3.5802 3.5802 3.5866 3.5866 3.6266 3.6266 3.6404 3.6404 3.6463 3.6463 3.6606 3.6606 3.6622 3.6622 3.7670 3.7670 3.7719 3.7719 3.7736 3.7736 3.8659 3.8659 3.8660 3.8660 4.0758 4.0758 4.0859 4.0859 4.0939 4.0939 4.1261 4.1261 4.1320 4.1320 4.1692 4.1692 4.1733 4.1733 4.1803 4.1803 4.1873 4.1873 4.2209 4.2209 4.3392 4.3392 4.3507 4.3507 4.3753 4.3753 4.3815 4.3815 4.4358 4.4358 4.4406 4.4406 4.4788 4.4788 4.4859 4.4859 4.4985 4.4985 6.6559 6.6559 6.8597 6.8597 6.8641 6.8641 7.2852 7.2852 7.2897 7.2897 7.6647 7.6647 7.6691 7.6691 7.8200 7.8200 8.5793 8.5793 8.5891 8.5891 8.6031 8.6031 8.6269 8.6269 8.6416 8.6416 8.6603 8.6603 8.6752 8.6752 8.6788 8.6788 10.1948 10.1948 10.2040 10.2040 10.2272 10.2272 10.2535 10.2536 10.2731 10.2731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0258 ( 22685 PWs) bands (ev): -7.9554 -7.9554 -7.9492 -7.9492 -7.9237 -7.9237 -7.9061 -7.9061 -7.8626 -7.8626 -7.8389 -7.8389 -7.7951 -7.7951 -7.7809 -7.7809 -7.4545 -7.4545 -7.4377 -7.4377 -7.3843 -7.3843 -7.3542 -7.3542 -7.2969 -7.2969 -7.2728 -7.2728 -7.2376 -7.2376 -7.2287 -7.2287 -3.7905 -3.7905 -3.7905 -3.7905 -3.7870 -3.7870 -3.7870 -3.7870 -3.7820 -3.7820 -3.7820 -3.7820 -3.7772 -3.7772 -3.7772 -3.7772 -3.7543 -3.7543 -3.7543 -3.7543 -3.7504 -3.7504 -3.7504 -3.7504 -3.7454 -3.7454 -3.7454 -3.7454 -3.7403 -3.7403 -3.7403 -3.7403 -3.1739 -3.1739 -3.1739 -3.1739 -3.1696 -3.1696 -3.1695 -3.1695 -3.1646 -3.1646 -3.1646 -3.1646 -3.1592 -3.1592 -3.1592 -3.1592 -3.0615 -3.0615 -3.0615 -3.0615 -3.0579 -3.0579 -3.0579 -3.0579 -3.0529 -3.0529 -3.0529 -3.0529 -3.0479 -3.0479 -3.0479 -3.0479 -3.0229 -3.0229 -3.0229 -3.0229 -3.0187 -3.0187 -3.0187 -3.0187 -3.0138 -3.0138 -3.0138 -3.0138 -3.0085 -3.0085 -3.0085 -3.0085 0.3524 0.3524 0.3787 0.3787 0.4814 0.4814 0.5550 0.5550 0.7366 0.7366 0.8370 0.8370 1.0235 1.0235 1.0860 1.0860 2.3343 2.3343 2.4075 2.4075 2.6265 2.6265 2.7416 2.7416 2.9340 2.9340 3.0037 3.0037 3.0919 3.0919 3.1130 3.1130 3.5401 3.5401 3.5564 3.5564 3.6174 3.6174 3.6285 3.6285 3.6346 3.6346 3.6481 3.6481 3.6531 3.6531 3.6604 3.6604 3.7689 3.7689 3.7712 3.7712 3.7785 3.7785 3.8047 3.8047 3.9572 3.9572 4.0639 4.0639 4.0772 4.0772 4.0815 4.0815 4.1011 4.1011 4.1136 4.1136 4.1464 4.1464 4.1646 4.1646 4.2019 4.2019 4.2155 4.2155 4.2643 4.2643 4.3279 4.3279 4.3449 4.3449 4.3593 4.3593 4.3990 4.3990 4.4190 4.4190 4.4554 4.4554 4.4698 4.4698 4.4916 4.4916 4.4967 4.4967 6.6813 6.6813 6.7533 6.7533 6.9945 6.9945 7.1397 7.1397 7.4294 7.4294 7.5580 7.5580 7.7500 7.7500 7.8022 7.8022 8.5810 8.5810 8.5854 8.5854 8.6091 8.6091 8.6197 8.6197 8.6481 8.6481 8.6565 8.6565 8.6765 8.6765 8.6782 8.6782 10.1964 10.1964 10.2008 10.2008 10.2331 10.2331 10.2451 10.2451 10.2815 10.2815 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 22732 PWs) bands (ev): -7.5107 -7.5107 -7.5023 -7.5023 -7.4961 -7.4961 -7.4689 -7.4689 -7.4655 -7.4655 -7.4240 -7.4240 -7.4194 -7.4194 -7.3885 -7.3885 -7.3137 -7.3137 -7.2817 -7.2817 -7.2773 -7.2773 -7.2333 -7.2333 -7.2299 -7.2299 -7.2003 -7.2003 -7.1941 -7.1941 -7.1847 -7.1847 -3.7626 -3.7626 -3.7626 -3.7626 -3.7589 -3.7589 -3.7589 -3.7589 -3.7539 -3.7539 -3.7539 -3.7539 -3.7490 -3.7490 -3.7490 -3.7490 -3.6380 -3.6376 -3.6372 -3.6369 -3.6321 -3.6317 -3.6310 -3.6309 -3.6263 -3.6263 -3.6256 -3.6253 -3.6196 -3.6194 -3.6191 -3.6188 -3.1243 -3.1243 -3.1242 -3.1242 -3.1201 -3.1201 -3.1201 -3.1201 -3.1152 -3.1152 -3.1152 -3.1151 -3.1099 -3.1099 -3.1099 -3.1099 -2.9890 -2.9890 -2.9890 -2.9890 -2.9853 -2.9853 -2.9853 -2.9853 -2.9804 -2.9803 -2.9803 -2.9803 -2.9754 -2.9754 -2.9754 -2.9754 -2.9611 -2.9600 -2.9599 -2.9591 -2.9538 -2.9532 -2.9504 -2.9504 -2.9460 -2.9460 -2.9431 -2.9426 -2.9367 -2.9361 -2.9358 -2.9350 0.3863 0.3934 0.4017 0.4049 0.4166 0.4248 0.4608 0.4620 0.4757 0.4784 0.5224 0.5311 0.5443 0.5475 0.5642 0.5732 1.2980 1.3318 1.3419 1.3531 1.3564 1.3909 1.4538 1.4653 1.4802 1.4904 1.5348 1.5983 1.6054 1.6125 1.6243 1.6763 2.1399 2.1943 2.2036 2.2066 2.2249 2.2525 2.3549 2.3699 2.3804 2.3850 2.5328 2.5806 2.5929 2.5962 2.6495 2.7224 2.9083 2.9273 2.9502 2.9579 2.9610 3.0058 3.0077 3.0165 3.0306 3.0326 3.0722 3.1227 3.1327 3.1366 3.1589 3.2312 3.2972 3.3220 3.3842 3.3882 3.4145 3.4186 3.5251 3.5404 3.5481 3.5637 3.6123 3.6491 3.6607 3.6662 3.6696 3.7061 3.9163 3.9719 3.9888 3.9993 4.0123 4.0403 4.1464 4.1495 4.1609 4.1666 4.2785 4.2866 4.2867 4.3000 4.3322 4.3484 6.7815 6.8080 6.8406 6.8500 6.8737 6.9029 7.0057 7.0148 7.0464 7.0507 7.1342 7.1683 7.1898 7.2040 7.2105 7.2423 9.1436 9.1522 9.1828 9.1888 9.2079 9.2091 9.3101 9.3102 9.3502 9.3555 9.4705 9.4705 9.5149 9.5191 9.5709 9.5718 10.3434 10.3439 10.3746 10.3761 10.3856 10.3894 10.4740 10.4771 10.5076 10.5126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0258 ( 22726 PWs) bands (ev): -7.5095 -7.5095 -7.5060 -7.5060 -7.4901 -7.4901 -7.4798 -7.4798 -7.4530 -7.4530 -7.4378 -7.4378 -7.4061 -7.4061 -7.3937 -7.3937 -7.3084 -7.3084 -7.2956 -7.2956 -7.2627 -7.2627 -7.2467 -7.2467 -7.2181 -7.2181 -7.2070 -7.2070 -7.1899 -7.1899 -7.1861 -7.1860 -3.7626 -3.7626 -3.7626 -3.7626 -3.7589 -3.7589 -3.7589 -3.7589 -3.7539 -3.7539 -3.7539 -3.7539 -3.7490 -3.7490 -3.7490 -3.7490 -3.6379 -3.6377 -3.6371 -3.6370 -3.6318 -3.6315 -3.6312 -3.6312 -3.6261 -3.6261 -3.6258 -3.6255 -3.6196 -3.6195 -3.6190 -3.6189 -3.1243 -3.1243 -3.1242 -3.1242 -3.1201 -3.1201 -3.1201 -3.1201 -3.1152 -3.1152 -3.1152 -3.1152 -3.1099 -3.1099 -3.1099 -3.1099 -2.9890 -2.9890 -2.9890 -2.9890 -2.9853 -2.9853 -2.9853 -2.9853 -2.9804 -2.9803 -2.9803 -2.9803 -2.9754 -2.9754 -2.9754 -2.9754 -2.9609 -2.9603 -2.9598 -2.9594 -2.9531 -2.9526 -2.9515 -2.9513 -2.9451 -2.9449 -2.9437 -2.9433 -2.9364 -2.9360 -2.9358 -2.9352 0.3886 0.3952 0.3954 0.4006 0.4271 0.4327 0.4457 0.4482 0.4922 0.4935 0.5111 0.5160 0.5521 0.5585 0.5610 0.5693 1.3036 1.3201 1.3358 1.3469 1.3836 1.4066 1.4255 1.4345 1.5070 1.5215 1.5268 1.5671 1.6074 1.6109 1.6474 1.6687 2.1465 2.1662 2.2065 2.2154 2.2482 2.2733 2.3070 2.3144 2.4325 2.4486 2.4927 2.5230 2.6100 2.6392 2.6577 2.7043 2.9134 2.9226 2.9533 2.9574 2.9691 2.9888 3.0029 3.0060 3.0487 3.0544 3.0663 3.0899 3.1391 3.1524 3.1709 3.2094 3.3180 3.3327 3.3546 3.3605 3.4468 3.4532 3.4913 3.5017 3.5756 3.5980 3.6017 3.6350 3.6542 3.6624 3.6877 3.7014 3.9259 3.9529 3.9777 3.9945 4.0442 4.0673 4.0982 4.1103 4.2050 4.2065 4.2468 4.2532 4.3098 4.3238 4.3265 4.3421 6.7900 6.8142 6.8149 6.8337 6.9114 6.9284 6.9678 6.9729 7.0807 7.0909 7.1171 7.1402 7.1973 7.2069 7.2206 7.2367 9.1492 9.1572 9.1652 9.1719 9.2348 9.2352 9.2764 9.2772 9.3876 9.3911 9.4380 9.4400 9.5381 9.5405 9.5622 9.5634 10.3513 10.3531 10.3683 10.3722 10.3936 10.3945 10.4286 10.4319 10.5632 10.5674 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 22770 PWs) bands (ev): -7.2158 -7.2158 -7.2131 -7.2131 -7.2116 -7.2116 -7.2112 -7.2112 -7.2107 -7.2107 -7.2090 -7.2090 -7.2086 -7.2086 -7.2081 -7.2081 -7.2063 -7.2063 -7.2057 -7.2057 -7.2037 -7.2037 -7.2031 -7.2031 -7.2017 -7.2017 -7.2004 -7.2004 -7.1991 -7.1991 -7.1978 -7.1978 -3.6693 -3.6693 -3.6689 -3.6689 -3.6652 -3.6652 -3.6650 -3.6649 -3.6602 -3.6602 -3.6600 -3.6599 -3.6550 -3.6550 -3.6545 -3.6545 -3.6445 -3.6445 -3.6443 -3.6443 -3.6410 -3.6410 -3.6407 -3.6407 -3.6360 -3.6360 -3.6357 -3.6357 -3.6311 -3.6311 -3.6311 -3.6311 -3.0195 -3.0195 -3.0192 -3.0192 -3.0153 -3.0153 -3.0152 -3.0152 -3.0103 -3.0103 -3.0102 -3.0102 -3.0046 -3.0046 -3.0046 -3.0046 -2.9903 -2.9903 -2.9899 -2.9899 -2.9864 -2.9864 -2.9859 -2.9859 -2.9814 -2.9814 -2.9809 -2.9809 -2.9764 -2.9764 -2.9761 -2.9761 -2.9479 -2.9479 -2.9477 -2.9477 -2.9442 -2.9442 -2.9441 -2.9441 -2.9393 -2.9393 -2.9391 -2.9391 -2.9344 -2.9344 -2.9342 -2.9342 0.2708 0.2708 0.2714 0.2715 0.2942 0.2978 0.2981 0.2981 0.3030 0.3030 0.3110 0.3170 0.3414 0.3414 0.3454 0.3480 1.3150 1.3150 1.3395 1.3395 1.3788 1.3788 1.3846 1.3846 1.4329 1.4329 1.4379 1.4379 1.5077 1.5077 1.5404 1.5404 1.5537 1.6049 1.6172 1.6761 1.6761 1.7317 1.7593 1.7847 1.8230 1.8230 1.8289 1.8289 1.8428 1.8979 1.9104 1.9104 1.9362 1.9756 1.9756 1.9978 2.0357 2.0534 2.0534 2.0568 2.0595 2.0595 2.0652 2.1502 2.1502 2.1742 2.1773 2.2453 3.1034 3.1034 3.2376 3.2376 3.2428 3.2428 3.2625 3.2625 3.3924 3.3976 3.4367 3.4367 3.4416 3.4416 3.5244 3.5244 3.5617 3.5617 3.5839 3.5903 3.6136 3.6162 3.6305 3.6305 3.8241 3.8279 3.8281 3.8281 3.8336 3.8336 3.9500 3.9500 7.0341 7.0375 7.0375 7.0428 7.2228 7.2266 7.2438 7.2438 7.2488 7.2488 7.2711 7.2940 7.4407 7.4407 7.4437 7.4629 9.6801 9.6801 9.8511 9.8546 9.8546 9.8602 9.8602 9.8834 9.9436 9.9436 10.0783 10.1077 10.1476 10.1640 10.1742 10.1742 10.1797 10.1797 10.3194 10.3194 10.3237 10.3237 10.5632 10.5773 10.5868 10.5868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0258 ( 22788 PWs) bands (ev): -7.2158 -7.2158 -7.2131 -7.2131 -7.2116 -7.2116 -7.2112 -7.2112 -7.2107 -7.2107 -7.2090 -7.2090 -7.2086 -7.2086 -7.2081 -7.2081 -7.2063 -7.2063 -7.2057 -7.2057 -7.2037 -7.2037 -7.2031 -7.2031 -7.2017 -7.2017 -7.2004 -7.2004 -7.1991 -7.1991 -7.1978 -7.1978 -3.6693 -3.6693 -3.6689 -3.6689 -3.6652 -3.6652 -3.6650 -3.6649 -3.6602 -3.6602 -3.6600 -3.6600 -3.6550 -3.6550 -3.6545 -3.6545 -3.6445 -3.6445 -3.6443 -3.6443 -3.6410 -3.6410 -3.6407 -3.6407 -3.6360 -3.6360 -3.6357 -3.6357 -3.6311 -3.6311 -3.6311 -3.6311 -3.0195 -3.0195 -3.0192 -3.0192 -3.0153 -3.0153 -3.0152 -3.0152 -3.0103 -3.0103 -3.0102 -3.0102 -3.0046 -3.0046 -3.0046 -3.0046 -2.9903 -2.9903 -2.9899 -2.9899 -2.9864 -2.9864 -2.9859 -2.9859 -2.9814 -2.9814 -2.9809 -2.9809 -2.9764 -2.9764 -2.9761 -2.9761 -2.9479 -2.9479 -2.9477 -2.9477 -2.9442 -2.9442 -2.9441 -2.9441 -2.9393 -2.9393 -2.9391 -2.9391 -2.9344 -2.9344 -2.9342 -2.9342 0.2708 0.2708 0.2715 0.2715 0.2949 0.2967 0.2981 0.2981 0.3031 0.3031 0.3127 0.3156 0.3414 0.3414 0.3461 0.3474 1.3153 1.3153 1.3394 1.3394 1.3728 1.3728 1.3917 1.3917 1.4315 1.4315 1.4386 1.4386 1.5064 1.5064 1.5406 1.5406 1.5603 1.5796 1.6518 1.6790 1.6790 1.6969 1.7797 1.7856 1.8025 1.8025 1.8507 1.8507 1.8519 1.8802 1.9071 1.9071 1.9497 1.9766 1.9766 1.9800 2.0390 2.0429 2.0429 2.0572 2.0695 2.0695 2.0876 2.1322 2.1495 2.1495 2.2123 2.2367 3.1180 3.1180 3.1733 3.1733 3.2619 3.2619 3.3162 3.3162 3.3937 3.3963 3.4351 3.4351 3.4396 3.4396 3.4608 3.4608 3.5855 3.5886 3.6143 3.6156 3.6216 3.6216 3.6307 3.6307 3.7758 3.7758 3.8251 3.8270 3.8756 3.8756 3.9443 3.9443 7.0362 7.0375 7.0375 7.0405 7.2238 7.2257 7.2423 7.2423 7.2503 7.2503 7.2765 7.2879 7.4406 7.4406 7.4490 7.4585 9.6993 9.6993 9.7627 9.7627 9.8585 9.8746 9.9436 9.9436 9.9828 9.9828 10.0853 10.0998 10.1482 10.1482 10.1528 10.1611 10.1654 10.1654 10.1897 10.1897 10.5064 10.5064 10.5667 10.5737 10.5866 10.5866 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.9644 ev ! total energy = -1337.98858312 Ry Harris-Foulkes estimate = -1337.98858312 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -501.86616126 Ry hartree contribution = 374.20527776 Ry xc contribution = -436.09488413 Ry ewald contribution = -774.23281549 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file CdI2.save init_run : 15.04s CPU 12.19s WALL ( 1 calls) electrons : 577.39s CPU 450.90s WALL ( 1 calls) Called by init_run: wfcinit : 8.45s CPU 6.80s WALL ( 1 calls) potinit : 1.04s CPU 0.92s WALL ( 1 calls) Called by electrons: c_bands : 337.67s CPU 309.58s WALL ( 13 calls) sum_band : 203.04s CPU 113.10s WALL ( 13 calls) v_of_rho : 2.84s CPU 1.52s WALL ( 13 calls) v_h : 0.21s CPU 0.10s WALL ( 13 calls) v_xc : 2.64s CPU 1.42s WALL ( 13 calls) newd : 34.72s CPU 27.20s WALL ( 13 calls) mix_rho : 0.90s CPU 0.74s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.77s CPU 0.94s WALL ( 162 calls) cegterg : 314.57s CPU 297.63s WALL ( 78 calls) Called by sum_band: sum_band:bec : 8.36s CPU 4.25s WALL ( 78 calls) addusdens : 41.58s CPU 29.51s WALL ( 13 calls) Called by *egterg: h_psi : 184.32s CPU 165.28s WALL ( 440 calls) s_psi : 25.55s CPU 25.63s WALL ( 440 calls) g_psi : 0.38s CPU 0.40s WALL ( 356 calls) cdiaghg : 65.32s CPU 66.44s WALL ( 428 calls) cegterg:over : 16.69s CPU 16.65s WALL ( 356 calls) cegterg:upda : 13.27s CPU 13.60s WALL ( 356 calls) cegterg:last : 5.29s CPU 5.32s WALL ( 78 calls) cdiaghg:chol : 4.52s CPU 4.62s WALL ( 428 calls) cdiaghg:inve : 3.40s CPU 3.48s WALL ( 428 calls) cdiaghg:para : 6.92s CPU 7.01s WALL ( 856 calls) Called by h_psi: h_psi:vloc : 139.31s CPU 120.23s WALL ( 440 calls) h_psi:vnl : 43.90s CPU 44.16s WALL ( 440 calls) add_vuspsi : 21.74s CPU 21.98s WALL ( 440 calls) General routines calbec : 45.39s CPU 34.00s WALL ( 518 calls) fft : 5.34s CPU 3.31s WALL ( 397 calls) ffts : 0.39s CPU 0.19s WALL ( 104 calls) fftw : 92.76s CPU 63.32s WALL ( 255220 calls) interpolate : 1.97s CPU 1.06s WALL ( 104 calls) Parallel routines fft_scatter : 56.44s CPU 42.60s WALL ( 255721 calls) PWSCF : 9m59.56s CPU 7m59.34s WALL This run was terminated on: 0:35:49 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=