Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:24:44 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 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 154 154 41 10246 10246 1408 Max 155 155 42 10253 10253 1411 Sum 5575 5575 1483 369033 369033 50743 bravais-lattice index = 14 lattice parameter (alat) = 13.0637 a.u. unit-cell volume = 3818.9570 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.063676 celldm(2)= 1.290178 celldm(3)= 1.370461 celldm(4)= -0.190466 celldm(5)= -0.102793 celldm(6)= -0.102793 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.132621 1.283344 0.000000 ) a(3) = ( -0.140873 -0.276975 1.334768 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.103340 0.126985 ) b(2) = ( 0.000000 0.779215 0.161693 ) b(3) = ( 0.000000 0.000000 0.749194 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 1.00) P 5.00 30.97380 P( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -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 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2497314), wk = 0.0555556 k( 3) = ( 0.0000000 0.2597382 0.0538977), wk = 0.0555556 k( 4) = ( 0.0000000 0.2597382 0.3036291), wk = 0.0555556 k( 5) = ( 0.0000000 0.2597382 -0.1958337), wk = 0.0555556 k( 6) = ( 0.2500000 0.0258350 0.0317463), wk = 0.0555556 k( 7) = ( 0.2500000 0.0258350 0.2814777), wk = 0.0555556 k( 8) = ( 0.2500000 0.0258350 -0.2179851), wk = 0.0555556 k( 9) = ( 0.2500000 0.2855732 0.0856440), wk = 0.0555556 k( 10) = ( 0.2500000 0.2855732 0.3353754), wk = 0.0555556 k( 11) = ( 0.2500000 0.2855732 -0.1640874), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2339032 -0.0221514), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2339032 0.2275800), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2339032 -0.2718828), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0516700 -0.0634926), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0516700 0.1862388), wk = 0.0555556 k( 17) = ( -0.5000000 0.2080682 -0.0095949), wk = 0.0555556 k( 18) = ( -0.5000000 0.2080682 0.2401365), wk = 0.0555556 k( 19) = ( -0.5000000 0.2080682 -0.2593263), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 369033 G-vectors FFT dimensions: ( 75, 96, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.51 Mb ( 2564, 192) NL pseudopotentials 14.63 Mb ( 1282, 748) Each V/rho on FFT grid 0.33 Mb ( 21600) Each G-vector array 0.08 Mb ( 10253) G-vector shells 0.08 Mb ( 10199) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.05 Mb ( 2564, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 4.38 Mb ( 748, 2, 192) Arrays for rho mixing 2.64 Mb ( 21600, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 159.77569, renormalised to 160.00000 Starting wfc are 160 randomized atomic wfcs + 32 random wfc total cpu time spent up to now is 24.4 secs per-process dynamical memory: 6.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.59E-04, avg # of iterations = 1.0 total cpu time spent up to now is 192.6 secs total energy = -882.83908106 Ry Harris-Foulkes estimate = -883.84571400 Ry estimated scf accuracy < 1.36277308 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 3.0 total cpu time spent up to now is 274.7 secs total energy = -880.13103154 Ry Harris-Foulkes estimate = -884.50674008 Ry estimated scf accuracy < 22.10025078 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 6.5 total cpu time spent up to now is 357.8 secs total energy = -883.33192750 Ry Harris-Foulkes estimate = -883.70403918 Ry estimated scf accuracy < 1.45814489 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.52E-04, avg # of iterations = 2.1 total cpu time spent up to now is 414.3 secs total energy = -883.40898544 Ry Harris-Foulkes estimate = -883.46421880 Ry estimated scf accuracy < 0.36480189 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 2.7 total cpu time spent up to now is 471.9 secs total energy = -883.40692532 Ry Harris-Foulkes estimate = -883.43146765 Ry estimated scf accuracy < 0.16992052 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 3.1 total cpu time spent up to now is 531.0 secs total energy = -883.40648713 Ry Harris-Foulkes estimate = -883.41420035 Ry estimated scf accuracy < 0.05268012 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-05, avg # of iterations = 3.5 total cpu time spent up to now is 591.1 secs total energy = -883.40496300 Ry Harris-Foulkes estimate = -883.40899209 Ry estimated scf accuracy < 0.01858272 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-05, avg # of iterations = 7.1 total cpu time spent up to now is 662.0 secs total energy = -883.40653830 Ry Harris-Foulkes estimate = -883.40672453 Ry estimated scf accuracy < 0.00081857 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.12E-07, avg # of iterations = 3.6 total cpu time spent up to now is 729.2 secs total energy = -883.40663045 Ry Harris-Foulkes estimate = -883.40666913 Ry estimated scf accuracy < 0.00009110 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-08, avg # of iterations = 4.2 total cpu time spent up to now is 801.0 secs total energy = -883.40665569 Ry Harris-Foulkes estimate = -883.40666129 Ry estimated scf accuracy < 0.00002247 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-08, avg # of iterations = 2.0 total cpu time spent up to now is 860.2 secs total energy = -883.40665534 Ry Harris-Foulkes estimate = -883.40665837 Ry estimated scf accuracy < 0.00000960 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.00E-09, avg # of iterations = 3.1 total cpu time spent up to now is 920.0 secs total energy = -883.40665693 Ry Harris-Foulkes estimate = -883.40665702 Ry estimated scf accuracy < 0.00000028 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-10, avg # of iterations = 3.0 total cpu time spent up to now is 987.8 secs total energy = -883.40665699 Ry Harris-Foulkes estimate = -883.40665700 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-11, avg # of iterations = 3.7 total cpu time spent up to now is 1057.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 46151 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2241 -31.2241 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.6048 -16.6048 -16.5746 -16.5746 -14.1778 -14.1778 -14.1692 -14.1692 -14.1577 -14.1577 -14.1367 -14.1367 -14.1241 -14.1241 -14.1146 -14.1146 -11.6297 -11.6297 -11.2216 -11.2216 -10.9817 -10.9817 -10.9595 -10.9595 -10.9170 -10.9170 -10.9151 -10.9151 -10.6873 -10.6873 -10.6596 -10.6596 -10.5839 -10.5839 -10.5664 -10.5664 -7.9946 -7.9946 -7.9061 -7.9061 -4.7313 -4.7313 -4.7162 -4.7162 -4.6673 -4.6673 -4.6484 -4.6484 -4.6439 -4.6439 -4.6115 -4.6115 -1.9818 -1.9818 -1.8896 -1.8896 -1.8322 -1.8322 -1.8113 -1.8113 -1.7453 -1.7453 -1.6738 -1.6738 -1.5276 -1.5276 -1.5035 -1.5035 -1.4343 -1.4343 -1.3562 -1.3562 -1.0105 -1.0105 -1.0008 -1.0008 -0.7907 -0.7907 -0.6667 -0.6667 -0.6177 -0.6177 -0.4567 -0.4567 -0.4421 -0.4421 -0.4030 -0.4030 -0.3697 -0.3697 -0.2499 -0.2499 -0.1500 -0.1500 -0.1028 -0.1028 -0.0498 -0.0498 -0.0484 -0.0484 0.0078 0.0078 0.0175 0.0175 0.1057 0.1057 0.2897 0.2897 0.3132 0.3132 0.3663 0.3663 0.5862 0.5862 0.8695 0.8695 1.0114 1.0114 1.1154 1.1154 1.3274 1.3274 1.4098 1.4098 1.5473 1.5473 1.5974 1.5974 1.7976 1.7976 1.7986 1.7986 1.8941 1.8941 1.9220 1.9220 2.0253 2.0253 2.0602 2.0602 2.1088 2.1088 2.2105 2.2105 4.6665 4.6665 4.7056 4.7056 4.7324 4.7324 4.7598 4.7598 4.7930 4.7930 4.8334 4.8334 4.9893 4.9893 5.0768 5.0768 6.0346 6.0346 6.2617 6.2617 6.2628 6.2628 6.2941 6.2941 6.3052 6.3052 6.3956 6.3956 6.4260 6.4260 6.6029 6.6029 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2497 ( 46142 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 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0.9133 0.9133 1.0051 1.0051 1.0996 1.0996 1.3359 1.3359 1.4462 1.4462 1.5303 1.5303 1.6072 1.6072 1.7099 1.7099 1.8068 1.8068 1.8800 1.8800 1.9257 1.9257 1.9844 1.9844 2.0794 2.0794 2.1289 2.1289 2.1993 2.1993 4.6620 4.6620 4.6936 4.6936 4.7056 4.7056 4.7568 4.7568 4.7888 4.7888 4.8536 4.8536 5.0289 5.0289 5.0684 5.0684 6.0671 6.0671 6.1726 6.1726 6.2543 6.2543 6.2752 6.2752 6.3222 6.3222 6.4377 6.4377 6.4502 6.4502 6.6125 6.6125 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2597 0.0539 ( 46140 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5999 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1.5078 1.5078 1.6225 1.6225 1.6635 1.6635 1.7857 1.7857 1.8655 1.8655 1.8930 1.8930 2.0410 2.0410 2.0661 2.0661 2.0997 2.0997 2.2167 2.2167 4.6679 4.6679 4.6863 4.6863 4.7131 4.7131 4.7397 4.7397 4.8236 4.8236 4.8757 4.8757 5.0679 5.0679 5.1015 5.1015 6.0429 6.0429 6.1697 6.1697 6.2320 6.2320 6.3119 6.3119 6.3319 6.3319 6.4168 6.4168 6.4663 6.4663 6.5951 6.5951 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2597 0.3036 ( 46185 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5933 -16.5933 -16.5859 -16.5859 -14.1779 -14.1779 -14.1584 -14.1584 -14.1501 -14.1501 -14.1450 -14.1450 -14.1306 -14.1306 -14.1204 -14.1204 -11.6171 -11.6171 -11.2326 -11.2326 -10.9737 -10.9737 -10.9596 -10.9596 -10.9224 -10.9224 -10.9128 -10.9128 -10.6793 -10.6793 -10.6522 -10.6522 -10.6453 -10.6453 -10.5216 -10.5216 -7.9629 -7.9629 -7.9437 -7.9437 -4.7438 -4.7438 -4.7229 -4.7229 -4.6735 -4.6735 -4.6665 -4.6665 -4.6165 -4.6165 -4.5953 -4.5953 -2.0104 -2.0104 -1.9317 -1.9317 -1.9003 -1.9003 -1.8054 -1.8054 -1.7091 -1.7091 -1.6479 -1.6479 -1.5611 -1.5611 -1.4741 -1.4741 -1.4166 -1.4166 -1.3798 -1.3798 -1.0468 -1.0468 -0.8908 -0.8908 -0.6709 -0.6709 -0.6423 -0.6423 -0.5674 -0.5674 -0.5112 -0.5112 -0.4831 -0.4831 -0.4168 -0.4168 -0.3293 -0.3293 -0.2381 -0.2381 -0.1764 -0.1764 -0.1228 -0.1228 -0.0845 -0.0845 -0.0387 -0.0387 -0.0088 -0.0088 0.0875 0.0875 0.1603 0.1603 0.2268 0.2268 0.3256 0.3256 0.3616 0.3616 0.5603 0.5603 0.9943 0.9943 1.0075 1.0075 1.0958 1.0958 1.3021 1.3021 1.3993 1.3993 1.5149 1.5149 1.6042 1.6042 1.6270 1.6270 1.7863 1.7863 1.8530 1.8530 1.9243 1.9243 1.9976 1.9976 2.0674 2.0674 2.1403 2.1403 2.1968 2.1968 4.6519 4.6519 4.6733 4.6733 4.7045 4.7045 4.7738 4.7738 4.8180 4.8180 4.8779 4.8779 5.0660 5.0660 5.1010 5.1010 6.0729 6.0729 6.1632 6.1632 6.1956 6.1956 6.2705 6.2705 6.3669 6.3669 6.3971 6.3971 6.4905 6.4905 6.6353 6.6353 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2597-0.1958 ( 46180 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5989 -16.5989 -16.5802 -16.5802 -14.1794 -14.1794 -14.1690 -14.1690 -14.1500 -14.1500 -14.1427 -14.1427 -14.1277 -14.1277 -14.1136 -14.1136 -11.6180 -11.6180 -11.2291 -11.2291 -10.9796 -10.9796 -10.9597 -10.9597 -10.9169 -10.9169 -10.9153 -10.9153 -10.6842 -10.6842 -10.6536 -10.6536 -10.6380 -10.6380 -10.5224 -10.5224 -7.9838 -7.9838 -7.9230 -7.9230 -4.7426 -4.7426 -4.7260 -4.7260 -4.6708 -4.6708 -4.6500 -4.6500 -4.6228 -4.6228 -4.6062 -4.6062 -1.9927 -1.9927 -1.9462 -1.9462 -1.8505 -1.8505 -1.8097 -1.8097 -1.7616 -1.7616 -1.6547 -1.6547 -1.5425 -1.5425 -1.4922 -1.4922 -1.4609 -1.4609 -1.3355 -1.3355 -1.0100 -1.0100 -0.9297 -0.9297 -0.7052 -0.7052 -0.6146 -0.6146 -0.5396 -0.5396 -0.5054 -0.5054 -0.4631 -0.4631 -0.4205 -0.4205 -0.2894 -0.2894 -0.2651 -0.2651 -0.2230 -0.2230 -0.1235 -0.1235 -0.0867 -0.0867 -0.0357 -0.0357 0.0187 0.0187 0.0638 0.0638 0.1263 0.1263 0.2493 0.2493 0.3379 0.3379 0.3479 0.3479 0.5428 0.5428 0.9926 0.9926 1.0505 1.0505 1.1048 1.1048 1.2931 1.2931 1.3766 1.3766 1.5066 1.5066 1.5863 1.5863 1.6277 1.6277 1.7938 1.7938 1.8659 1.8659 1.9474 1.9474 2.0137 2.0137 2.0832 2.0832 2.1170 2.1170 2.1901 2.1901 4.6510 4.6510 4.6781 4.6781 4.7076 4.7076 4.7849 4.7849 4.8166 4.8166 4.8574 4.8574 5.0457 5.0457 5.1089 5.1089 6.0780 6.0780 6.1667 6.1667 6.1944 6.1944 6.2924 6.2924 6.3043 6.3043 6.4225 6.4225 6.4883 6.4883 6.6431 6.6431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0258 0.0317 ( 46137 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.6027 -16.6027 -16.5730 -16.5730 -14.1780 -14.1780 -14.1704 -14.1704 -14.1603 -14.1603 -14.1401 -14.1401 -14.1264 -14.1264 -14.1155 -14.1155 -11.5994 -11.5994 -11.1984 -11.1984 -11.0092 -11.0092 -10.9743 -10.9743 -10.9410 -10.9410 -10.9231 -10.9231 -10.6783 -10.6783 -10.6549 -10.6549 -10.5827 -10.5827 -10.5691 -10.5691 -7.9859 -7.9859 -7.8906 -7.8906 -4.7274 -4.7274 -4.7125 -4.7125 -4.6823 -4.6823 -4.6598 -4.6598 -4.6307 -4.6307 -4.6006 -4.6006 -1.9739 -1.9739 -1.8806 -1.8806 -1.8097 -1.8097 -1.7911 -1.7911 -1.7492 -1.7492 -1.6451 -1.6451 -1.5840 -1.5840 -1.5428 -1.5428 -1.4663 -1.4663 -1.3406 -1.3406 -1.0686 -1.0686 -0.8496 -0.8496 -0.7006 -0.7006 -0.6731 -0.6731 -0.5808 -0.5808 -0.5547 -0.5547 -0.4695 -0.4695 -0.3985 -0.3985 -0.3096 -0.3096 -0.2548 -0.2548 -0.1611 -0.1611 -0.1057 -0.1057 -0.0609 -0.0609 -0.0257 -0.0257 0.0166 0.0166 0.0616 0.0616 0.1826 0.1826 0.2657 0.2657 0.3413 0.3413 0.3697 0.3697 0.5327 0.5327 0.8580 0.8580 1.0217 1.0217 1.0690 1.0690 1.3122 1.3122 1.3492 1.3492 1.4413 1.4413 1.5664 1.5664 1.7378 1.7378 1.7833 1.7833 1.8354 1.8354 1.8951 1.8951 2.0196 2.0196 2.0594 2.0594 2.0932 2.0932 2.1807 2.1807 4.6580 4.6580 4.7227 4.7227 4.7624 4.7624 4.7768 4.7768 4.8130 4.8130 4.8602 4.8602 5.0375 5.0375 5.0878 5.0878 6.0720 6.0720 6.2209 6.2209 6.2277 6.2277 6.2669 6.2669 6.3456 6.3456 6.3950 6.3950 6.4618 6.4618 6.6094 6.6094 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0258 0.2815 ( 46124 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5952 -16.5952 -16.5807 -16.5807 -14.1749 -14.1749 -14.1660 -14.1660 -14.1546 -14.1546 -14.1408 -14.1408 -14.1330 -14.1330 -14.1221 -14.1221 -11.5949 -11.5949 -11.2069 -11.2069 -11.0096 -11.0096 -10.9666 -10.9666 -10.9432 -10.9432 -10.9235 -10.9235 -10.6817 -10.6817 -10.6491 -10.6491 -10.5849 -10.5849 -10.5679 -10.5679 -7.9648 -7.9648 -7.9140 -7.9140 -4.7394 -4.7394 -4.7220 -4.7220 -4.6848 -4.6848 -4.6640 -4.6640 -4.6226 -4.6226 -4.5866 -4.5866 -1.9784 -1.9784 -1.9135 -1.9135 -1.8545 -1.8545 -1.7792 -1.7792 -1.6863 -1.6863 -1.6559 -1.6559 -1.5594 -1.5594 -1.5277 -1.5277 -1.4356 -1.4356 -1.3809 -1.3809 -1.0822 -1.0822 -0.8512 -0.8512 -0.7455 -0.7455 -0.6038 -0.6038 -0.5356 -0.5356 -0.4904 -0.4904 -0.4452 -0.4452 -0.3904 -0.3904 -0.3089 -0.3089 -0.2784 -0.2784 -0.1998 -0.1998 -0.1594 -0.1594 -0.0763 -0.0763 -0.0326 -0.0326 0.0050 0.0050 0.0475 0.0475 0.2373 0.2373 0.2579 0.2579 0.2883 0.2883 0.3950 0.3950 0.5071 0.5071 0.9037 0.9037 1.0103 1.0103 1.0565 1.0565 1.3305 1.3305 1.3428 1.3428 1.4631 1.4631 1.5929 1.5929 1.6902 1.6902 1.7665 1.7665 1.8223 1.8223 1.9079 1.9079 1.9785 1.9785 2.0807 2.0807 2.1120 2.1120 2.1680 2.1680 4.6467 4.6467 4.7143 4.7143 4.7401 4.7401 4.7716 4.7716 4.8147 4.8147 4.8682 4.8682 5.0495 5.0495 5.1020 5.1020 5.9953 5.9953 6.2169 6.2169 6.2716 6.2716 6.3213 6.3213 6.3584 6.3584 6.4032 6.4032 6.4913 6.4913 6.5464 6.5464 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.0258-0.2180 ( 46120 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5955 -16.5955 -16.5803 -16.5803 -14.1716 -14.1716 -14.1660 -14.1660 -14.1572 -14.1572 -14.1459 -14.1459 -14.1297 -14.1297 -14.1210 -14.1210 -11.5950 -11.5950 -11.2085 -11.2085 -11.0092 -11.0092 -10.9666 -10.9666 -10.9447 -10.9447 -10.9208 -10.9208 -10.6837 -10.6837 -10.6490 -10.6490 -10.5847 -10.5847 -10.5658 -10.5658 -7.9628 -7.9628 -7.9166 -7.9166 -4.7460 -4.7460 -4.7198 -4.7198 -4.6799 -4.6799 -4.6516 -4.6516 -4.6268 -4.6268 -4.5941 -4.5941 -1.9573 -1.9573 -1.9268 -1.9268 -1.8553 -1.8553 -1.7754 -1.7754 -1.7041 -1.7041 -1.6550 -1.6550 -1.5894 -1.5894 -1.5121 -1.5121 -1.4631 -1.4631 -1.3465 -1.3465 -1.0384 -1.0384 -0.8355 -0.8355 -0.7100 -0.7100 -0.6645 -0.6645 -0.6213 -0.6213 -0.5001 -0.5001 -0.4553 -0.4553 -0.3992 -0.3992 -0.3518 -0.3518 -0.2565 -0.2565 -0.1189 -0.1189 -0.0977 -0.0977 -0.0847 -0.0847 -0.0040 -0.0040 0.0038 0.0038 0.0688 0.0688 0.2090 0.2090 0.2411 0.2411 0.2661 0.2661 0.3850 0.3850 0.5163 0.5163 0.9089 0.9089 1.0118 1.0118 1.0551 1.0551 1.3380 1.3380 1.3488 1.3488 1.4499 1.4499 1.5723 1.5723 1.7010 1.7010 1.7648 1.7648 1.8293 1.8293 1.9140 1.9140 1.9878 1.9878 2.0737 2.0737 2.1045 2.1045 2.1702 2.1702 4.6487 4.6487 4.6951 4.6951 4.7478 4.7478 4.7816 4.7816 4.8001 4.8001 4.8626 4.8626 5.0559 5.0559 5.1088 5.1088 6.0306 6.0306 6.2038 6.2038 6.2614 6.2614 6.2958 6.2958 6.3237 6.3237 6.4064 6.4064 6.4786 6.4786 6.5737 6.5737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2856 0.0856 ( 46174 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5979 -16.5979 -16.5777 -16.5777 -14.1747 -14.1747 -14.1648 -14.1648 -14.1577 -14.1577 -14.1401 -14.1401 -14.1311 -14.1311 -14.1237 -14.1237 -11.5936 -11.5936 -11.2054 -11.2054 -11.0082 -11.0082 -10.9687 -10.9687 -10.9420 -10.9420 -10.9252 -10.9252 -10.6721 -10.6721 -10.6537 -10.6537 -10.6331 -10.6331 -10.5242 -10.5242 -7.9732 -7.9732 -7.9089 -7.9089 -4.7319 -4.7319 -4.7214 -4.7214 -4.6808 -4.6808 -4.6614 -4.6614 -4.6232 -4.6232 -4.5941 -4.5941 -2.0021 -2.0021 -1.8942 -1.8942 -1.8712 -1.8712 -1.7979 -1.7979 -1.6946 -1.6946 -1.6227 -1.6227 -1.5675 -1.5675 -1.5181 -1.5181 -1.4512 -1.4512 -1.3387 -1.3387 -1.1038 -1.1038 -0.7765 -0.7765 -0.7236 -0.7236 -0.6161 -0.6161 -0.5643 -0.5643 -0.5505 -0.5505 -0.4546 -0.4546 -0.3991 -0.3991 -0.3625 -0.3625 -0.2894 -0.2894 -0.1568 -0.1568 -0.1234 -0.1234 -0.0992 -0.0992 -0.0144 -0.0144 0.0361 0.0361 0.0709 0.0709 0.1712 0.1712 0.2302 0.2302 0.3019 0.3019 0.3895 0.3895 0.5243 0.5243 0.9780 0.9780 1.0252 1.0252 1.0659 1.0659 1.2988 1.2988 1.3456 1.3456 1.4259 1.4259 1.5927 1.5927 1.6589 1.6589 1.7574 1.7574 1.8076 1.8076 1.8868 1.8868 2.0311 2.0311 2.0632 2.0632 2.1037 2.1037 2.1878 2.1878 4.6523 4.6523 4.7096 4.7096 4.7472 4.7472 4.7820 4.7820 4.8167 4.8167 4.8497 4.8497 5.1141 5.1141 5.1236 5.1236 6.0395 6.0395 6.1841 6.1841 6.2432 6.2432 6.2978 6.2978 6.3285 6.3285 6.3695 6.3695 6.4917 6.4917 6.5894 6.5894 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2856 0.3354 ( 46137 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5916 -16.5916 -16.5840 -16.5840 -14.1800 -14.1800 -14.1600 -14.1600 -14.1509 -14.1509 -14.1454 -14.1454 -14.1339 -14.1339 -14.1225 -14.1225 -11.5899 -11.5899 -11.2110 -11.2110 -11.0075 -11.0075 -10.9668 -10.9668 -10.9465 -10.9465 -10.9204 -10.9204 -10.6731 -10.6731 -10.6489 -10.6489 -10.6396 -10.6396 -10.5204 -10.5204 -7.9519 -7.9519 -7.9328 -7.9328 -4.7496 -4.7496 -4.7135 -4.7135 -4.6889 -4.6889 -4.6547 -4.6547 -4.6224 -4.6224 -4.5903 -4.5903 -2.0047 -2.0047 -1.9167 -1.9167 -1.8668 -1.8668 -1.8047 -1.8047 -1.6709 -1.6709 -1.6310 -1.6310 -1.5821 -1.5821 -1.4894 -1.4894 -1.4269 -1.4269 -1.3683 -1.3683 -1.0479 -1.0479 -0.8152 -0.8152 -0.7085 -0.7085 -0.6126 -0.6126 -0.5446 -0.5446 -0.4981 -0.4981 -0.4641 -0.4641 -0.4317 -0.4317 -0.3380 -0.3380 -0.2319 -0.2319 -0.2074 -0.2074 -0.1493 -0.1493 -0.0754 -0.0754 -0.0355 -0.0355 -0.0053 -0.0053 0.0283 0.0283 0.1928 0.1928 0.2604 0.2604 0.3140 0.3140 0.3753 0.3753 0.4773 0.4773 0.9946 0.9946 1.0332 1.0332 1.0550 1.0550 1.3278 1.3278 1.3523 1.3523 1.4273 1.4273 1.5850 1.5850 1.6208 1.6208 1.7284 1.7284 1.8335 1.8335 1.9162 1.9162 2.0017 2.0017 2.0657 2.0657 2.1340 2.1340 2.1698 2.1698 4.6456 4.6456 4.6697 4.6697 4.7588 4.7588 4.7870 4.7870 4.8213 4.8213 4.8543 4.8543 5.1080 5.1080 5.1279 5.1279 5.9822 5.9822 6.1778 6.1778 6.2307 6.2307 6.3113 6.3113 6.4022 6.4022 6.4208 6.4208 6.4600 6.4600 6.5933 6.5933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.2856-0.1641 ( 46158 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5970 -16.5970 -16.5786 -16.5786 -14.1789 -14.1789 -14.1644 -14.1644 -14.1577 -14.1577 -14.1497 -14.1497 -14.1270 -14.1270 -14.1149 -14.1149 -11.5907 -11.5907 -11.2094 -11.2094 -11.0069 -11.0069 -10.9712 -10.9712 -10.9434 -10.9434 -10.9216 -10.9216 -10.6780 -10.6780 -10.6503 -10.6503 -10.6309 -10.6309 -10.5214 -10.5214 -7.9761 -7.9761 -7.9093 -7.9093 -4.7492 -4.7492 -4.7090 -4.7090 -4.6861 -4.6861 -4.6466 -4.6466 -4.6208 -4.6208 -4.6057 -4.6057 -1.9734 -1.9734 -1.9429 -1.9429 -1.8214 -1.8214 -1.7777 -1.7777 -1.7417 -1.7417 -1.6750 -1.6750 -1.5600 -1.5600 -1.5235 -1.5235 -1.4359 -1.4359 -1.3148 -1.3148 -1.0387 -1.0387 -0.8223 -0.8223 -0.6787 -0.6787 -0.6098 -0.6098 -0.5954 -0.5954 -0.5378 -0.5378 -0.5079 -0.5079 -0.4141 -0.4141 -0.3363 -0.3363 -0.2506 -0.2506 -0.1563 -0.1563 -0.1167 -0.1167 -0.0625 -0.0625 -0.0190 -0.0190 0.0083 0.0083 0.0556 0.0556 0.1754 0.1754 0.2385 0.2385 0.2819 0.2819 0.3498 0.3498 0.5178 0.5178 0.9932 0.9932 1.0476 1.0476 1.0799 1.0799 1.3233 1.3233 1.3500 1.3500 1.4179 1.4179 1.5658 1.5658 1.6282 1.6282 1.7480 1.7480 1.8138 1.8138 1.9395 1.9395 2.0019 2.0019 2.0813 2.0813 2.1031 2.1031 2.1673 2.1673 4.6531 4.6531 4.6775 4.6775 4.7658 4.7658 4.7852 4.7852 4.8017 4.8017 4.8340 4.8340 5.1082 5.1082 5.1271 5.1271 6.0500 6.0500 6.1527 6.1527 6.1999 6.1999 6.2627 6.2627 6.3573 6.3573 6.4063 6.4063 6.4876 6.4876 6.6160 6.6160 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2339-0.0222 ( 46156 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5982 -16.5982 -16.5775 -16.5775 -14.1752 -14.1752 -14.1635 -14.1635 -14.1597 -14.1597 -14.1403 -14.1403 -14.1292 -14.1292 -14.1240 -14.1240 -11.5935 -11.5935 -11.2061 -11.2061 -11.0085 -11.0085 -10.9694 -10.9694 -10.9437 -10.9437 -10.9221 -10.9221 -10.6689 -10.6689 -10.6560 -10.6560 -10.6353 -10.6353 -10.5239 -10.5239 -7.9700 -7.9700 -7.9097 -7.9097 -4.7349 -4.7349 -4.7266 -4.7266 -4.6616 -4.6616 -4.6534 -4.6534 -4.6398 -4.6398 -4.5932 -4.5932 -1.9972 -1.9972 -1.8905 -1.8905 -1.8658 -1.8658 -1.7882 -1.7882 -1.7228 -1.7228 -1.6320 -1.6320 -1.5659 -1.5659 -1.5101 -1.5101 -1.4647 -1.4647 -1.3406 -1.3406 -1.0722 -1.0722 -0.7931 -0.7931 -0.7299 -0.7299 -0.6445 -0.6445 -0.6141 -0.6141 -0.5234 -0.5234 -0.5000 -0.5000 -0.4123 -0.4123 -0.4048 -0.4048 -0.2223 -0.2223 -0.2048 -0.2048 -0.0971 -0.0971 -0.0842 -0.0842 0.0031 0.0031 0.0379 0.0379 0.0826 0.0826 0.1887 0.1887 0.2613 0.2613 0.3181 0.3181 0.3793 0.3793 0.5324 0.5324 0.9953 0.9953 1.0076 1.0076 1.0520 1.0520 1.3296 1.3296 1.3530 1.3530 1.4063 1.4063 1.5698 1.5698 1.6723 1.6723 1.7611 1.7611 1.8369 1.8369 1.8796 1.8796 2.0446 2.0446 2.0768 2.0768 2.1199 2.1199 2.1968 2.1968 4.6473 4.6473 4.7059 4.7059 4.7393 4.7393 4.7839 4.7839 4.8045 4.8045 4.8691 4.8691 5.0564 5.0564 5.1132 5.1132 6.0748 6.0748 6.1522 6.1522 6.2019 6.2019 6.3002 6.3002 6.3436 6.3436 6.3863 6.3863 6.4681 6.4681 6.5825 6.5825 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2339 0.2276 ( 46153 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5970 -16.5970 -16.5785 -16.5785 -14.1798 -14.1798 -14.1695 -14.1695 -14.1539 -14.1539 -14.1436 -14.1436 -14.1310 -14.1310 -14.1147 -14.1147 -11.5903 -11.5903 -11.2084 -11.2084 -11.0077 -11.0077 -10.9722 -10.9722 -10.9430 -10.9430 -10.9216 -10.9216 -10.6744 -10.6744 -10.6506 -10.6506 -10.6346 -10.6346 -10.5225 -10.5225 -7.9743 -7.9743 -7.9080 -7.9080 -4.7386 -4.7386 -4.7278 -4.7278 -4.6691 -4.6691 -4.6506 -4.6506 -4.6372 -4.6372 -4.5921 -4.5921 -1.9807 -1.9807 -1.9370 -1.9370 -1.8188 -1.8188 -1.7777 -1.7777 -1.7484 -1.7484 -1.6642 -1.6642 -1.5577 -1.5577 -1.4949 -1.4949 -1.4424 -1.4424 -1.3282 -1.3282 -1.0818 -1.0818 -0.8402 -0.8402 -0.7242 -0.7242 -0.6047 -0.6047 -0.5697 -0.5697 -0.5210 -0.5210 -0.4848 -0.4848 -0.4315 -0.4315 -0.3371 -0.3371 -0.2919 -0.2919 -0.1928 -0.1928 -0.1133 -0.1133 -0.0663 -0.0663 -0.0367 -0.0367 0.0140 0.0140 0.0560 0.0560 0.2148 0.2148 0.2418 0.2418 0.3428 0.3428 0.3788 0.3788 0.5220 0.5220 0.9886 0.9886 1.0333 1.0333 1.0692 1.0692 1.3082 1.3082 1.3484 1.3484 1.4337 1.4337 1.5688 1.5688 1.6417 1.6417 1.7412 1.7412 1.8410 1.8410 1.9332 1.9332 2.0058 2.0058 2.0891 2.0891 2.1297 2.1297 2.1783 2.1783 4.6507 4.6507 4.6906 4.6906 4.7525 4.7525 4.7704 4.7704 4.8097 4.8097 4.8641 4.8641 5.0344 5.0344 5.1136 5.1136 6.0453 6.0453 6.1135 6.1135 6.2181 6.2181 6.2895 6.2895 6.3688 6.3688 6.4242 6.4242 6.4747 6.4747 6.5900 6.5900 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 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0.9182 0.9939 0.9939 1.0148 1.0148 1.1642 1.1642 1.3373 1.3373 1.4070 1.4070 1.5582 1.5582 1.7039 1.7039 1.7489 1.7489 1.8014 1.8014 1.8800 1.8800 2.0315 2.0315 2.0689 2.0689 2.1212 2.1212 2.1662 2.1662 4.6416 4.6416 4.7189 4.7189 4.7642 4.7642 4.7996 4.7996 4.8159 4.8159 4.8485 4.8485 5.1164 5.1164 5.1219 5.1219 6.0721 6.0721 6.1753 6.1753 6.2000 6.2000 6.3168 6.3168 6.3252 6.3252 6.3930 6.3930 6.4451 6.4451 6.5262 6.5262 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2081 0.2401 ( 46099 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5899 -16.5899 -16.5822 -16.5822 -14.1768 -14.1768 -14.1636 -14.1636 -14.1543 -14.1543 -14.1513 -14.1513 -14.1365 -14.1365 -14.1200 -14.1200 -11.5583 -11.5583 -11.1912 -11.1912 -11.0426 -11.0426 -10.9841 -10.9841 -10.9561 -10.9561 -10.9324 -10.9324 -10.6675 -10.6675 -10.6439 -10.6439 -10.6366 -10.6366 -10.5196 -10.5196 -7.9418 -7.9418 -7.9186 -7.9186 -4.7470 -4.7470 -4.7271 -4.7271 -4.6703 -4.6703 -4.6468 -4.6468 -4.6334 -4.6334 -4.5909 -4.5909 -1.9983 -1.9983 -1.8942 -1.8942 -1.8495 -1.8495 -1.7568 -1.7568 -1.6611 -1.6611 -1.6354 -1.6354 -1.5922 -1.5922 -1.5097 -1.5097 -1.4498 -1.4498 -1.3380 -1.3380 -1.0876 -1.0876 -0.7586 -0.7586 -0.6626 -0.6626 -0.6204 -0.6204 -0.5766 -0.5766 -0.5493 -0.5493 -0.5022 -0.5022 -0.4536 -0.4536 -0.3749 -0.3749 -0.2023 -0.2023 -0.1654 -0.1654 -0.1434 -0.1434 -0.1043 -0.1043 -0.0183 -0.0183 0.0034 0.0034 0.0616 0.0616 0.2387 0.2387 0.2881 0.2881 0.3184 0.3184 0.3354 0.3354 0.5326 0.5326 0.9218 0.9218 1.0080 1.0080 1.0476 1.0476 1.1685 1.1685 1.3532 1.3532 1.4236 1.4236 1.5648 1.5648 1.6779 1.6779 1.7495 1.7495 1.7839 1.7839 1.9070 1.9070 1.9979 1.9979 2.0732 2.0732 2.1257 2.1257 2.1590 2.1590 4.6404 4.6404 4.6952 4.6952 4.7387 4.7387 4.7960 4.7960 4.8250 4.8250 4.8620 4.8620 5.0638 5.0638 5.1746 5.1746 6.0021 6.0021 6.1770 6.1770 6.2405 6.2405 6.2743 6.2743 6.3443 6.3443 6.3977 6.3977 6.4798 6.4798 6.5437 6.5437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.5000 0.2081-0.2593 ( 46163 PWs) bands (ev): -54.5862 -54.5862 -54.5857 -54.5857 -31.2275 -31.2275 -31.2242 -31.2242 -30.5903 -30.5903 -30.5850 -30.5850 -30.5461 -30.5461 -30.5449 -30.5449 -16.5951 -16.5951 -16.5769 -16.5769 -14.1798 -14.1798 -14.1649 -14.1649 -14.1628 -14.1628 -14.1498 -14.1498 -14.1290 -14.1290 -14.1163 -14.1163 -11.5588 -11.5588 -11.1889 -11.1889 -11.0410 -11.0410 -10.9852 -10.9852 -10.9611 -10.9611 -10.9306 -10.9306 -10.6697 -10.6697 -10.6476 -10.6476 -10.6280 -10.6280 -10.5215 -10.5215 -7.9664 -7.9664 -7.8942 -7.8942 -4.7409 -4.7409 -4.7228 -4.7228 -4.6697 -4.6697 -4.6609 -4.6609 -4.6251 -4.6251 -4.5958 -4.5958 -1.9869 -1.9869 -1.8949 -1.8949 -1.7920 -1.7920 -1.7327 -1.7327 -1.7169 -1.7169 -1.6820 -1.6820 -1.5960 -1.5960 -1.5561 -1.5561 -1.4086 -1.4086 -1.3125 -1.3125 -1.1068 -1.1068 -0.7416 -0.7416 -0.6663 -0.6663 -0.6354 -0.6354 -0.5859 -0.5859 -0.5490 -0.5490 -0.4998 -0.4998 -0.4462 -0.4462 -0.3347 -0.3347 -0.2380 -0.2380 -0.1776 -0.1776 -0.1075 -0.1075 -0.0796 -0.0796 -0.0723 -0.0723 -0.0103 -0.0103 0.0549 0.0549 0.2278 0.2278 0.2811 0.2811 0.3201 0.3201 0.3731 0.3731 0.5446 0.5446 0.9281 0.9281 1.0240 1.0240 1.0429 1.0429 1.1765 1.1765 1.3357 1.3357 1.4103 1.4103 1.5568 1.5568 1.6846 1.6846 1.7545 1.7545 1.7962 1.7962 1.9231 1.9231 1.9936 1.9936 2.0807 2.0807 2.1074 2.1074 2.1568 2.1568 4.6457 4.6457 4.6991 4.6991 4.7555 4.7555 4.7785 4.7785 4.8193 4.8193 4.8587 4.8587 5.0671 5.0671 5.1544 5.1544 6.0427 6.0427 6.1295 6.1295 6.1916 6.1916 6.3043 6.3043 6.3387 6.3387 6.3852 6.3852 6.4643 6.4643 6.6014 6.6014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.8401 ev ! total energy = -883.40665700 Ry Harris-Foulkes estimate = -883.40665700 Ry estimated scf accuracy < 2.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -366.20552448 Ry hartree contribution = 236.46978919 Ry xc contribution = -232.30907403 Ry ewald contribution = -521.36184767 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file TiPCl9.save init_run : 29.18s CPU 21.98s WALL ( 1 calls) electrons : 1364.20s CPU 1032.93s WALL ( 1 calls) Called by init_run: wfcinit : 25.86s CPU 19.53s WALL ( 1 calls) potinit : 0.44s CPU 0.43s WALL ( 1 calls) Called by electrons: c_bands : 1026.16s CPU 855.45s WALL ( 15 calls) sum_band : 319.48s CPU 165.88s WALL ( 15 calls) v_of_rho : 0.51s CPU 0.26s WALL ( 15 calls) v_h : 0.04s CPU 0.02s WALL ( 15 calls) v_xc : 0.47s CPU 0.24s WALL ( 15 calls) newd : 18.07s CPU 11.18s WALL ( 15 calls) mix_rho : 0.68s CPU 0.36s WALL ( 15 calls) Called by c_bands: init_us_2 : 12.39s CPU 6.40s WALL ( 589 calls) cegterg : 873.50s CPU 774.58s WALL ( 285 calls) Called by sum_band: sum_band:bec : 23.88s CPU 12.12s WALL ( 285 calls) addusdens : 10.71s CPU 7.28s WALL ( 15 calls) Called by *egterg: h_psi : 553.50s CPU 451.99s WALL ( 1337 calls) s_psi : 90.15s CPU 90.02s WALL ( 1337 calls) g_psi : 2.08s CPU 2.06s WALL ( 1033 calls) cdiaghg : 74.09s CPU 75.25s WALL ( 1299 calls) cegterg:over : 51.50s CPU 51.42s WALL ( 1033 calls) cegterg:upda : 50.63s CPU 52.19s WALL ( 1033 calls) cegterg:last : 24.91s CPU 24.94s WALL ( 304 calls) cdiaghg:chol : 4.67s CPU 4.89s WALL ( 1299 calls) cdiaghg:inve : 3.60s CPU 3.72s WALL ( 1299 calls) cdiaghg:para : 7.00s CPU 6.93s WALL ( 2598 calls) Called by h_psi: h_psi:vloc : 373.39s CPU 272.33s WALL ( 1337 calls) h_psi:vnl : 174.54s CPU 174.68s WALL ( 1337 calls) add_vuspsi : 86.45s CPU 86.52s WALL ( 1337 calls) General routines calbec : 191.96s CPU 140.95s WALL ( 1622 calls) fft : 1.34s CPU 0.72s WALL ( 287 calls) fftw : 511.16s CPU 335.47s WALL ( 658188 calls) Parallel routines fft_scatter : 141.23s CPU 115.80s WALL ( 658475 calls) PWSCF : 23m36.78s CPU 18m 7.76s WALL This run was terminated on: 19:42:51 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=