Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:36: 7 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 In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 158 119 31 10437 6848 933 Max 159 120 32 10441 6866 938 Sum 5711 4317 1143 375789 246909 33719 bravais-lattice index = 14 lattice parameter (alat) = 15.9209 a.u. unit-cell volume = 6961.0615 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 2 number of electrons = 216.00 number of Kohn-Sham states= 260 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 15.920941 celldm(2)= 1.301958 celldm(3)= 1.324866 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.301958 0.000000 ) a(3) = ( 0.000000 0.000000 1.324866 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.768074 -0.000000 ) b(3) = ( 0.000000 0.000000 0.754793 ) PseudoPot. # 1 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 In 13.00 114.81800 In( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.6509792 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.6624332 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.6509792 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.6624332 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 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 0.2515977), wk = 0.0740741 k( 3) = ( 0.0000000 0.2560246 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2560246 0.2515977), wk = 0.0740741 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2515977), wk = 0.1481481 k( 7) = ( 0.3333333 0.2560246 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2560246 0.2515977), wk = 0.1481481 k( 9) = ( 0.0000000 0.2560246 -0.2515977), wk = 0.0740741 k( 10) = ( -0.3333333 0.2560246 -0.2515977), 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 10) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 375789 G-vectors FFT dimensions: ( 75, 100, 100) Smooth grid: 246909 G-vectors FFT dimensions: ( 72, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.85 Mb ( 1726, 260) NL pseudopotentials 10.75 Mb ( 863, 816) Each V/rho on FFT grid 0.34 Mb ( 22500) Each G-vector array 0.08 Mb ( 10438) G-vector shells 0.04 Mb ( 5164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 27.39 Mb ( 1726, 1040) Each subspace H/S matrix 1.03 Mb ( 260, 260) Each matrix 6.47 Mb ( 816, 2, 260) Arrays for rho mixing 2.75 Mb ( 22500, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 215.97529, renormalised to 216.00000 Starting wfc are 272 randomized atomic wfcs total cpu time spent up to now is 15.3 secs per-process dynamical memory: 6.7 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 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 = 2.14E-04, avg # of iterations = 6.8 total cpu time spent up to now is 109.9 secs total energy = -1656.29196710 Ry Harris-Foulkes estimate = -1656.53620706 Ry estimated scf accuracy < 0.37983495 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 2.9 total cpu time spent up to now is 156.6 secs total energy = -1656.35314946 Ry Harris-Foulkes estimate = -1656.48570405 Ry estimated scf accuracy < 0.23430484 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-04, avg # of iterations = 2.9 total cpu time spent up to now is 200.7 secs total energy = -1656.41289658 Ry Harris-Foulkes estimate = -1656.42890489 Ry estimated scf accuracy < 0.03395183 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-05, avg # of iterations = 6.5 total cpu time spent up to now is 250.8 secs total energy = -1656.42091889 Ry Harris-Foulkes estimate = -1656.42180620 Ry estimated scf accuracy < 0.00242669 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 8.2 total cpu time spent up to now is 308.1 secs total energy = -1656.42145422 Ry Harris-Foulkes estimate = -1656.42147541 Ry estimated scf accuracy < 0.00007255 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-08, avg # of iterations = 2.2 total cpu time spent up to now is 351.1 secs total energy = -1656.42147652 Ry Harris-Foulkes estimate = -1656.42147729 Ry estimated scf accuracy < 0.00000463 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-09, avg # of iterations = 2.0 total cpu time spent up to now is 393.1 secs total energy = -1656.42147789 Ry Harris-Foulkes estimate = -1656.42147796 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-10, avg # of iterations = 2.0 total cpu time spent up to now is 434.4 secs total energy = -1656.42147803 Ry Harris-Foulkes estimate = -1656.42147805 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-11, avg # of iterations = 2.0 total cpu time spent up to now is 474.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 30829 PWs) bands (ev): -11.7970 -11.7970 -11.7969 -11.7969 -11.7964 -11.7964 -11.7958 -11.7958 -11.7811 -11.7811 -11.7803 -11.7803 -11.7801 -11.7801 -11.7799 -11.7799 -11.0452 -11.0452 -11.0449 -11.0449 -11.0429 -11.0429 -11.0418 -11.0418 -10.9174 -10.9174 -10.9174 -10.9174 -10.9169 -10.9169 -10.9165 -10.9165 -10.9024 -10.9024 -10.9013 -10.9013 -10.9011 -10.9011 -10.9005 -10.9005 -10.7983 -10.7983 -10.7978 -10.7978 -10.7968 -10.7968 -10.7966 -10.7966 -10.7924 -10.7924 -10.7922 -10.7922 -10.7904 -10.7904 -10.7902 -10.7902 -9.9470 -9.9470 -9.9469 -9.9469 -9.9446 -9.9446 -9.9429 -9.9429 -9.9411 -9.9411 -9.9407 -9.9407 -9.9402 -9.9402 -9.9388 -9.9388 -9.9368 -9.9368 -9.9352 -9.9352 -9.9331 -9.9331 -9.9324 -9.9324 -9.2143 -9.2143 -8.9561 -8.9561 -8.9459 -8.9459 -8.8975 -8.8975 -8.6219 -8.6219 -8.5935 -8.5935 -8.5873 -8.5873 -8.5607 -8.5607 -8.4523 -8.4523 -8.4249 -8.4249 -8.4039 -8.4039 -8.3948 -8.3948 -8.3814 -8.3814 -8.3787 -8.3787 -8.3312 -8.3312 -8.3112 -8.3112 -2.4608 -2.4608 -2.3665 -2.3665 -2.1068 -2.1068 -2.0659 -2.0659 -1.3082 -1.3082 -1.0024 -1.0024 -0.6338 -0.6338 -0.3112 -0.3112 -0.2614 -0.2614 -0.1374 -0.1374 0.0131 0.0131 0.0281 0.0281 0.1282 0.1282 0.1473 0.1473 0.2503 0.2503 0.3597 0.3597 0.4573 0.4573 0.5217 0.5217 0.7533 0.7533 0.8846 0.8846 0.9210 0.9210 0.9407 0.9407 1.0097 1.0097 1.1604 1.1604 1.1749 1.1749 1.3216 1.3216 1.4422 1.4422 1.4497 1.4497 1.5786 1.5786 1.5892 1.5892 1.5964 1.5964 1.6193 1.6193 1.7477 1.7477 1.7855 1.7855 1.8510 1.8510 1.9130 1.9130 1.9342 1.9342 1.9895 1.9895 2.0120 2.0120 2.0915 2.0915 2.1473 2.1473 2.2507 2.2507 2.3696 2.3696 2.3876 2.3876 2.4980 2.4980 2.5044 2.5044 2.5139 2.5139 2.5680 2.5680 2.7017 2.7017 2.7830 2.7830 2.8423 2.8423 2.9588 2.9588 4.6654 4.6654 4.8928 4.8928 5.6629 5.6629 5.7545 5.7545 5.9980 5.9980 6.1397 6.1397 6.3046 6.3046 6.4270 6.4270 6.6085 6.6085 6.6698 6.6698 6.7573 6.7573 6.8334 6.8334 7.1441 7.1441 7.1621 7.1621 7.4664 7.4664 7.5588 7.5588 7.6496 7.6496 7.8435 7.8435 7.9143 7.9143 8.0060 8.0060 8.0245 8.0245 8.1075 8.1076 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.2516 ( 30885 PWs) bands (ev): -11.7971 -11.7971 -11.7969 -11.7969 -11.7962 -11.7962 -11.7958 -11.7958 -11.7811 -11.7811 -11.7807 -11.7807 -11.7799 -11.7799 -11.7797 -11.7797 -11.0456 -11.0456 -11.0448 -11.0448 -11.0427 -11.0427 -11.0417 -11.0417 -10.9176 -10.9176 -10.9172 -10.9172 -10.9169 -10.9169 -10.9165 -10.9165 -10.9023 -10.9023 -10.9019 -10.9019 -10.9007 -10.9007 -10.9005 -10.9005 -10.7983 -10.7983 -10.7980 -10.7980 -10.7967 -10.7967 -10.7966 -10.7966 -10.7924 -10.7924 -10.7923 -10.7923 -10.7904 -10.7904 -10.7903 -10.7903 -9.9477 -9.9477 -9.9460 -9.9460 -9.9442 -9.9442 -9.9427 -9.9427 -9.9411 -9.9411 -9.9408 -9.9408 -9.9402 -9.9402 -9.9393 -9.9393 -9.9364 -9.9364 -9.9356 -9.9356 -9.9330 -9.9330 -9.9326 -9.9326 -9.1681 -9.1681 -9.0507 -9.0507 -8.9272 -8.9272 -8.9073 -8.9073 -8.5873 -8.5873 -8.5769 -8.5769 -8.5518 -8.5518 -8.5410 -8.5410 -8.4788 -8.4788 -8.4419 -8.4419 -8.4344 -8.4344 -8.4090 -8.4090 -8.3944 -8.3944 -8.3666 -8.3666 -8.3214 -8.3214 -8.2986 -8.2986 -2.3728 -2.3728 -2.3173 -2.3173 -2.1927 -2.1927 -2.1756 -2.1756 -1.1845 -1.1845 -0.8718 -0.8718 -0.8545 -0.8545 -0.5232 -0.5232 -0.2016 -0.2016 -0.1227 -0.1227 0.0138 0.0138 0.0362 0.0362 0.1644 0.1644 0.2145 0.2145 0.2471 0.2471 0.3337 0.3337 0.4869 0.4869 0.6568 0.6568 0.7106 0.7106 0.8653 0.8653 0.9474 0.9474 1.0060 1.0060 1.1052 1.1052 1.2069 1.2069 1.2595 1.2595 1.2753 1.2753 1.3503 1.3503 1.4019 1.4019 1.4347 1.4347 1.5798 1.5798 1.6449 1.6449 1.6866 1.6866 1.7076 1.7076 1.7661 1.7661 1.8213 1.8213 1.8653 1.8653 1.8935 1.8935 1.9465 1.9465 2.0822 2.0822 2.1047 2.1047 2.2059 2.2059 2.2588 2.2588 2.3151 2.3151 2.3808 2.3808 2.4611 2.4611 2.4802 2.4802 2.5534 2.5534 2.5794 2.5794 2.6938 2.6938 2.7754 2.7754 2.8329 2.8329 2.9048 2.9048 4.9149 4.9149 5.0949 5.0949 5.4241 5.4241 5.5101 5.5101 6.0168 6.0168 6.3141 6.3141 6.4778 6.4778 6.5537 6.5537 6.5889 6.5889 6.6274 6.6274 6.7976 6.7976 6.9256 6.9256 6.9602 6.9602 7.1968 7.1968 7.3263 7.3263 7.4489 7.4489 7.7210 7.7210 7.7660 7.7660 7.7722 7.7722 7.9410 7.9411 8.0282 8.0282 8.2864 8.2878 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 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 0.0000 0.0000 k = 0.0000 0.2560-0.0000 ( 30828 PWs) bands (ev): -11.7968 -11.7968 -11.7967 -11.7967 -11.7965 -11.7965 -11.7961 -11.7961 -11.7809 -11.7809 -11.7804 -11.7804 -11.7802 -11.7802 -11.7801 -11.7801 -11.0448 -11.0448 -11.0443 -11.0443 -11.0433 -11.0433 -11.0424 -11.0424 -10.9174 -10.9174 -10.9172 -10.9172 -10.9169 -10.9169 -10.9166 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0.9070 0.9920 0.9920 1.0678 1.0678 1.2088 1.2088 1.3406 1.3406 1.3769 1.3769 1.4590 1.4590 1.4971 1.4971 1.5440 1.5440 1.6077 1.6077 1.7044 1.7044 1.7392 1.7392 1.7632 1.7632 1.8446 1.8446 1.8511 1.8511 1.9154 1.9154 1.9637 1.9637 2.0666 2.0666 2.0691 2.0691 2.2137 2.2137 2.3127 2.3127 2.3292 2.3292 2.3651 2.3651 2.4937 2.4937 2.5123 2.5123 2.6207 2.6207 2.6353 2.6353 2.7286 2.7286 2.7985 2.7985 2.8962 2.8962 2.9490 2.9490 4.9505 4.9505 5.0435 5.0435 5.4559 5.4559 5.4959 5.4959 6.0607 6.0607 6.1035 6.1035 6.2706 6.2706 6.4270 6.4270 6.5403 6.5403 6.6353 6.6353 6.7688 6.7688 6.7973 6.7973 7.1218 7.1218 7.2226 7.2226 7.3533 7.3533 7.3783 7.3783 7.7803 7.7803 7.9200 7.9200 7.9821 7.9821 8.0528 8.0529 8.1248 8.1249 8.1850 8.1850 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2560 0.2516 ( 30874 PWs) bands (ev): -11.7970 -11.7970 -11.7968 -11.7968 -11.7962 -11.7962 -11.7960 -11.7960 -11.7810 -11.7810 -11.7807 -11.7807 -11.7801 -11.7801 -11.7797 -11.7797 -11.0452 -11.0452 -11.0447 -11.0447 -11.0432 -11.0432 -11.0417 -11.0417 -10.9176 -10.9176 -10.9172 -10.9172 -10.9171 -10.9171 -10.9162 -10.9162 -10.9024 -10.9024 -10.9016 -10.9016 -10.9010 -10.9010 -10.9004 -10.9004 -10.7982 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1.4634 1.4634 1.5251 1.5251 1.6181 1.6181 1.6957 1.6957 1.7426 1.7426 1.8027 1.8027 1.8330 1.8330 1.8955 1.8955 1.9167 1.9167 2.0340 2.0340 2.0536 2.0536 2.1641 2.1641 2.2208 2.2208 2.2818 2.2818 2.3307 2.3307 2.4139 2.4139 2.4736 2.4736 2.5221 2.5221 2.5786 2.5786 2.6577 2.6577 2.7026 2.7026 2.7691 2.7691 2.8406 2.8406 2.8837 2.8837 5.0176 5.0176 5.1228 5.1228 5.2849 5.2849 5.3298 5.3298 6.0453 6.0453 6.2824 6.2824 6.4106 6.4106 6.5097 6.5097 6.6087 6.6087 6.6544 6.6544 6.7693 6.7693 6.8350 6.8350 7.0547 7.0547 7.1497 7.1497 7.3498 7.3498 7.4772 7.4772 7.8051 7.8051 7.8671 7.8671 7.8914 7.8914 7.9975 7.9975 8.0577 8.0577 8.2209 8.2211 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 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 30866 PWs) bands (ev): -11.7969 -11.7969 -11.7968 -11.7968 -11.7964 -11.7964 -11.7960 -11.7960 -11.7810 -11.7810 -11.7806 -11.7806 -11.7802 -11.7802 -11.7801 -11.7801 -11.0454 -11.0454 -11.0446 -11.0446 -11.0430 -11.0430 -11.0424 -11.0424 -10.9178 -10.9178 -10.9176 -10.9176 -10.9170 -10.9170 -10.9166 -10.9166 -10.9020 -10.9020 -10.9016 -10.9016 -10.9009 -10.9009 -10.9008 -10.9008 -10.7978 -10.7978 -10.7974 -10.7974 -10.7971 -10.7971 -10.7967 -10.7967 -10.7922 -10.7922 -10.7919 -10.7919 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1.7845 1.9356 1.9356 1.9866 1.9866 2.0478 2.0478 2.0706 2.0706 2.1304 2.1304 2.1723 2.1723 2.1984 2.1984 2.2682 2.2682 2.3199 2.3199 2.4543 2.4543 2.5077 2.5077 2.5671 2.5671 2.6490 2.6490 2.7354 2.7354 2.8530 2.8530 2.9465 2.9465 5.0612 5.0612 5.2418 5.2418 5.5356 5.5356 5.7464 5.7464 6.3099 6.3099 6.4332 6.4332 6.5244 6.5244 6.6585 6.6585 6.7254 6.7254 6.7760 6.7760 6.9825 6.9825 7.0150 7.0150 7.1026 7.1026 7.1485 7.1485 7.2349 7.2349 7.4094 7.4094 7.6365 7.6365 7.7560 7.7560 7.8042 7.8042 7.9385 7.9385 8.0583 8.0583 8.0827 8.0828 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 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 0.0000 0.0000 k = 0.3333-0.0000 0.2516 ( 30851 PWs) bands (ev): -11.7969 -11.7969 -11.7968 -11.7968 -11.7963 -11.7963 -11.7961 -11.7961 -11.7810 -11.7810 -11.7807 -11.7807 -11.7802 -11.7802 -11.7800 -11.7800 -11.0453 -11.0453 -11.0449 -11.0449 -11.0429 -11.0429 -11.0423 -11.0423 -10.9179 -10.9179 -10.9174 -10.9174 -10.9171 -10.9171 -10.9167 -10.9167 -10.9021 -10.9021 -10.9015 -10.9015 -10.9009 -10.9009 -10.9008 -10.9008 -10.7978 -10.7978 -10.7976 -10.7976 -10.7969 -10.7969 -10.7968 -10.7968 -10.7922 -10.7922 -10.7920 -10.7920 -10.7911 -10.7911 -10.7906 -10.7906 -9.9467 -9.9467 -9.9460 -9.9460 -9.9450 -9.9450 -9.9438 -9.9438 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2.2595 2.2704 2.2704 2.3819 2.3819 2.4608 2.4608 2.5052 2.5052 2.6043 2.6043 2.6311 2.6311 2.7804 2.7804 2.8582 2.8582 2.9218 2.9218 5.2166 5.2166 5.3749 5.3749 5.5170 5.5170 5.5545 5.5545 6.1155 6.1155 6.3291 6.3291 6.4233 6.4233 6.6205 6.6205 6.7406 6.7406 6.7616 6.7616 6.8915 6.8915 6.9507 6.9507 7.1157 7.1157 7.2704 7.2704 7.3757 7.3757 7.5308 7.5308 7.6497 7.6497 7.6953 7.6953 7.7839 7.7839 7.8153 7.8153 8.0165 8.0165 8.0391 8.0391 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2560-0.0000 ( 30906 PWs) bands (ev): -11.7967 -11.7967 -11.7967 -11.7967 -11.7965 -11.7965 -11.7962 -11.7962 -11.7809 -11.7809 -11.7805 -11.7805 -11.7804 -11.7804 -11.7802 -11.7802 -11.0449 -11.0449 -11.0442 -11.0442 -11.0434 -11.0434 -11.0428 -11.0428 -10.9177 -10.9177 -10.9174 -10.9174 -10.9172 -10.9172 -10.9168 -10.9168 -10.9019 -10.9019 -10.9015 -10.9015 -10.9011 -10.9011 -10.9007 -10.9007 -10.7977 -10.7977 -10.7975 -10.7975 -10.7971 -10.7971 -10.7969 -10.7969 -10.7919 -10.7919 -10.7917 -10.7917 -10.7913 -10.7913 -10.7910 -10.7910 -9.9460 -9.9460 -9.9457 -9.9457 -9.9441 -9.9441 -9.9432 -9.9432 -9.9417 -9.9417 -9.9415 -9.9415 -9.9402 -9.9402 -9.9393 -9.9393 -9.9367 -9.9367 -9.9354 -9.9354 -9.9344 -9.9344 -9.9334 -9.9334 -9.0953 -9.0953 -8.9854 -8.9854 -8.9702 -8.9702 -8.9118 -8.9118 -8.6000 -8.6000 -8.5754 -8.5754 -8.5622 -8.5622 -8.5442 -8.5442 -8.4629 -8.4629 -8.4466 -8.4466 -8.4304 -8.4304 -8.4109 -8.4109 -8.4005 -8.4005 -8.3905 -8.3905 -8.3647 -8.3647 -8.3432 -8.3432 -2.2683 -2.2683 -2.2087 -2.2087 -2.1778 -2.1778 -2.1223 -2.1223 -1.0985 -1.0985 -0.9431 -0.9431 -0.7093 -0.7093 -0.5107 -0.5107 -0.1692 -0.1692 -0.1040 -0.1040 -0.0524 -0.0524 -0.0043 -0.0043 0.1444 0.1444 0.2079 0.2079 0.3693 0.3693 0.4550 0.4550 0.5193 0.5193 0.5613 0.5613 0.6216 0.6216 0.7440 0.7440 0.8586 0.8586 0.9649 0.9649 1.0657 1.0657 1.1553 1.1553 1.2370 1.2370 1.3061 1.3061 1.3519 1.3519 1.4415 1.4415 1.4686 1.4686 1.5419 1.5419 1.5678 1.5678 1.6179 1.6179 1.6554 1.6554 1.7213 1.7213 1.7483 1.7483 1.8271 1.8271 1.9120 1.9120 1.9752 1.9752 2.0292 2.0292 2.0965 2.0965 2.1439 2.1439 2.1750 2.1750 2.2263 2.2263 2.2644 2.2644 2.3253 2.3253 2.4509 2.4509 2.4970 2.4970 2.5926 2.5926 2.6437 2.6437 2.7707 2.7707 2.8422 2.8422 2.9099 2.9099 5.2346 5.2346 5.3260 5.3260 5.4841 5.4841 5.6019 5.6019 6.3049 6.3049 6.3759 6.3759 6.5128 6.5128 6.6228 6.6228 6.7100 6.7100 6.8224 6.8224 6.8836 6.8836 6.9543 6.9543 7.0688 7.0688 7.1207 7.1207 7.2245 7.2245 7.2866 7.2866 7.7099 7.7099 7.7638 7.7638 7.7909 7.7909 7.8952 7.8952 8.0758 8.0759 8.1327 8.1327 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 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6.1459 6.1459 6.3248 6.3248 6.4349 6.4349 6.5706 6.5706 6.6538 6.6538 6.7719 6.7719 6.8376 6.8376 6.8643 6.8643 7.1242 7.1242 7.2026 7.2026 7.3846 7.3846 7.4731 7.4731 7.6413 7.6413 7.7322 7.7322 7.7748 7.7748 7.8557 7.8557 7.9882 7.9882 8.1094 8.1095 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 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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 k = 0.0000 0.2560-0.2516 ( 30874 PWs) bands (ev): -11.7970 -11.7970 -11.7968 -11.7968 -11.7962 -11.7962 -11.7960 -11.7960 -11.7810 -11.7810 -11.7807 -11.7807 -11.7801 -11.7801 -11.7797 -11.7797 -11.0452 -11.0452 -11.0447 -11.0447 -11.0432 -11.0432 -11.0417 -11.0417 -10.9176 -10.9176 -10.9172 -10.9172 -10.9171 -10.9171 -10.9162 -10.9162 -10.9024 -10.9024 -10.9016 -10.9016 -10.9010 -10.9010 -10.9004 -10.9004 -10.7982 -10.7982 -10.7976 -10.7976 -10.7970 -10.7970 -10.7968 -10.7968 -10.7919 -10.7919 -10.7917 -10.7917 -10.7909 -10.7909 -10.7907 -10.7907 -9.9478 -9.9478 -9.9451 -9.9451 -9.9441 -9.9441 -9.9426 -9.9426 -9.9416 -9.9416 -9.9411 -9.9411 -9.9401 -9.9401 -9.9391 -9.9391 -9.9361 -9.9361 -9.9348 -9.9348 -9.9340 -9.9340 -9.9332 -9.9332 -9.1247 -9.1247 -9.0414 -9.0414 -8.9825 -8.9825 -8.9439 -8.9439 -8.5828 -8.5828 -8.5717 -8.5717 -8.5360 -8.5360 -8.4957 -8.4957 -8.4752 -8.4752 -8.4602 -8.4602 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6.8350 6.8350 7.0547 7.0547 7.1497 7.1497 7.3498 7.3498 7.4772 7.4772 7.8051 7.8051 7.8671 7.8671 7.8914 7.8914 7.9975 7.9975 8.0576 8.0576 8.2210 8.2211 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 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 0.0000 0.0000 k =-0.3333 0.2560-0.2516 ( 30860 PWs) bands (ev): -11.7970 -11.7970 -11.7968 -11.7968 -11.7963 -11.7963 -11.7961 -11.7961 -11.7810 -11.7810 -11.7806 -11.7806 -11.7803 -11.7803 -11.7799 -11.7799 -11.0453 -11.0453 -11.0447 -11.0447 -11.0433 -11.0433 -11.0422 -11.0422 -10.9180 -10.9180 -10.9174 -10.9174 -10.9170 -10.9170 -10.9168 -10.9168 -10.9022 -10.9022 -10.9015 -10.9015 -10.9010 -10.9010 -10.9005 -10.9005 -10.7979 -10.7979 -10.7975 -10.7975 -10.7970 -10.7970 -10.7968 -10.7968 -10.7919 -10.7919 -10.7917 -10.7917 -10.7913 -10.7913 -10.7910 -10.7910 -9.9465 -9.9465 -9.9455 -9.9455 -9.9448 -9.9448 -9.9435 -9.9435 -9.9417 -9.9417 -9.9410 -9.9410 -9.9402 -9.9402 -9.9390 -9.9390 -9.9365 -9.9365 -9.9352 -9.9352 -9.9344 -9.9344 -9.9334 -9.9334 -9.0723 -9.0723 -9.0041 -9.0041 -8.9698 -8.9698 -8.9113 -8.9113 -8.6213 -8.6213 -8.5841 -8.5841 -8.5479 -8.5479 -8.5338 -8.5338 -8.4972 -8.4972 -8.4679 -8.4679 -8.4404 -8.4404 -8.3996 -8.3996 -8.3877 -8.3877 -8.3686 -8.3686 -8.3532 -8.3532 -8.3339 -8.3339 -2.3036 -2.3036 -2.2935 -2.2935 -2.0950 -2.0950 -2.0842 -2.0842 -1.0211 -1.0211 -0.8513 -0.8513 -0.7908 -0.7908 -0.6059 -0.6059 -0.2240 -0.2240 -0.1532 -0.1532 0.0041 0.0041 0.0764 0.0764 0.1526 0.1526 0.1912 0.1912 0.3056 0.3056 0.3898 0.3898 0.5340 0.5340 0.5803 0.5803 0.6536 0.6536 0.7676 0.7676 0.8503 0.8503 0.9471 0.9471 1.0504 1.0504 1.1603 1.1603 1.2126 1.2126 1.2526 1.2526 1.3246 1.3246 1.4106 1.4106 1.4810 1.4810 1.5301 1.5301 1.5662 1.5662 1.6242 1.6242 1.6746 1.6746 1.7217 1.7217 1.7928 1.7928 1.8442 1.8442 1.9108 1.9108 1.9433 1.9433 2.0607 2.0607 2.0995 2.0995 2.1404 2.1404 2.2150 2.2150 2.2400 2.2400 2.3203 2.3203 2.3896 2.3896 2.4204 2.4204 2.5080 2.5080 2.5998 2.5998 2.6821 2.6821 2.7929 2.7929 2.8786 2.8786 2.9121 2.9121 5.0853 5.0853 5.1728 5.1728 5.6250 5.6250 5.7505 5.7505 6.1459 6.1459 6.3248 6.3248 6.4349 6.4349 6.5706 6.5706 6.6538 6.6538 6.7719 6.7719 6.8376 6.8376 6.8643 6.8643 7.1242 7.1242 7.2026 7.2026 7.3846 7.3846 7.4731 7.4731 7.6413 7.6413 7.7322 7.7322 7.7748 7.7748 7.8557 7.8557 7.9882 7.9882 8.1097 8.1097 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 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 0.0000 0.0000 the Fermi energy is 3.2802 ev ! total energy = -1656.42147805 Ry Harris-Foulkes estimate = -1656.42147806 Ry estimated scf accuracy < 7.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -641.66352836 Ry hartree contribution = 433.68989625 Ry xc contribution = -621.55900451 Ry ewald contribution = -826.88884143 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file InI2.save init_run : 17.81s CPU 13.25s WALL ( 1 calls) electrons : 590.15s CPU 459.79s WALL ( 1 calls) Called by init_run: wfcinit : 14.84s CPU 11.37s WALL ( 1 calls) potinit : 0.42s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 447.54s CPU 383.16s WALL ( 10 calls) sum_band : 130.76s CPU 68.47s WALL ( 10 calls) v_of_rho : 0.35s CPU 0.18s WALL ( 10 calls) v_h : 0.03s CPU 0.01s WALL ( 10 calls) v_xc : 0.32s CPU 0.17s WALL ( 10 calls) newd : 11.85s CPU 7.70s WALL ( 10 calls) mix_rho : 0.34s CPU 0.17s WALL ( 10 calls) Called by c_bands: init_us_2 : 3.14s CPU 1.62s WALL ( 210 calls) cegterg : 405.44s CPU 361.43s WALL ( 100 calls) Called by sum_band: sum_band:bec : 10.87s CPU 5.54s WALL ( 100 calls) addusdens : 7.90s CPU 5.20s WALL ( 10 calls) Called by *egterg: h_psi : 234.09s CPU 188.51s WALL ( 502 calls) s_psi : 41.62s CPU 41.60s WALL ( 502 calls) g_psi : 0.68s CPU 0.76s WALL ( 392 calls) cdiaghg : 69.78s CPU 70.82s WALL ( 482 calls) cegterg:over : 25.35s CPU 25.29s WALL ( 392 calls) cegterg:upda : 20.28s CPU 20.95s WALL ( 392 calls) cegterg:last : 8.47s CPU 8.49s WALL ( 100 calls) cdiaghg:chol : 4.77s CPU 4.86s WALL ( 482 calls) cdiaghg:inve : 3.47s CPU 3.63s WALL ( 482 calls) cdiaghg:para : 7.05s CPU 7.11s WALL ( 964 calls) Called by h_psi: h_psi:vloc : 161.45s CPU 115.82s WALL ( 502 calls) h_psi:vnl : 70.91s CPU 71.17s WALL ( 502 calls) add_vuspsi : 36.40s CPU 36.65s WALL ( 502 calls) General routines calbec : 71.91s CPU 53.65s WALL ( 602 calls) fft : 1.78s CPU 0.93s WALL ( 304 calls) ffts : 0.28s CPU 0.13s WALL ( 80 calls) fftw : 218.04s CPU 141.30s WALL ( 335520 calls) interpolate : 0.47s CPU 0.25s WALL ( 80 calls) Parallel routines fft_scatter : 52.86s CPU 42.92s WALL ( 335904 calls) PWSCF : 10m20.51s CPU 8m22.02s WALL This run was terminated on: 0:44:29 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=