Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:11:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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 k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 70 68 18 4016 3748 544 Max 71 69 19 4026 3762 552 Sum 2555 2455 675 144835 135195 19763 bravais-lattice index = 14 lattice parameter (alat) = 11.4687 a.u. unit-cell volume = 4445.0892 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 155.0000 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)= 11.468747 celldm(2)= 1.580326 celldm(3)= 1.961114 celldm(4)= 0.309847 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 1.580326 0.000000 ) a(3) = ( 0.000000 0.607645 1.864601 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.632781 -0.206214 ) b(3) = ( 0.000000 0.000000 0.536308 ) PseudoPot. # 1 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 PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 I 7.00 126.90450 I( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found (note: 2 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 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 0.1787693), wk = 0.0555556 k( 3) = ( 0.0000000 0.2109269 -0.0687379), wk = 0.0555556 k( 4) = ( 0.0000000 0.2109269 0.1100314), wk = 0.0555556 k( 5) = ( 0.0000000 0.2109269 -0.2475072), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.1787693), wk = 0.0555556 k( 8) = ( 0.2500000 0.2109269 -0.0687379), wk = 0.0555556 k( 9) = ( 0.2500000 0.2109269 0.1100314), wk = 0.0555556 k( 10) = ( 0.2500000 0.2109269 -0.2475072), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.1787693), wk = 0.0555556 k( 13) = ( -0.5000000 0.2109269 -0.0687379), wk = 0.0555556 k( 14) = ( -0.5000000 0.2109269 0.1100314), wk = 0.0555556 k( 15) = ( -0.5000000 0.2109269 -0.2475072), wk = 0.0555556 k( 16) = ( 0.2500000 -0.0000000 -0.1787693), wk = 0.0555556 k( 17) = ( 0.2500000 -0.2109269 0.0687379), wk = 0.0555556 k( 18) = ( 0.2500000 -0.2109269 -0.1100314), wk = 0.0555556 k( 19) = ( 0.2500000 -0.2109269 0.2475072), 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 0.3333333 0.0000000), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 11) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 12) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 13) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0555556 k( 14) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 k( 16) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0555556 k( 17) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 18) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 19) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 Dense grid: 144835 G-vectors FFT dimensions: ( 45, 72, 90) Smooth grid: 135195 G-vectors FFT dimensions: ( 45, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.74 Mb ( 984, 116) NL pseudopotentials 4.08 Mb ( 492, 544) Each V/rho on FFT grid 0.15 Mb ( 9720) Each G-vector array 0.03 Mb ( 4024) G-vector shells 0.03 Mb ( 3983) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.97 Mb ( 984, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 1.93 Mb ( 544, 2, 116) Arrays for rho mixing 1.19 Mb ( 9720, 8) Initial potential from superposition of free atoms starting charge 95.98999, renormalised to 96.00000 Starting wfc are 128 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 66.8 Mb Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 6.1 total cpu time spent up to now is 44.2 secs total energy = -421.50199712 Ry Harris-Foulkes estimate = -421.59226429 Ry estimated scf accuracy < 0.20950276 Ry iteration # 2 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-04, avg # of iterations = 6.6 total cpu time spent up to now is 66.4 secs total energy = -421.51618700 Ry Harris-Foulkes estimate = -421.57139254 Ry estimated scf accuracy < 0.09654523 Ry iteration # 3 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 4.7 total cpu time spent up to now is 86.2 secs total energy = -421.54256332 Ry Harris-Foulkes estimate = -421.55655687 Ry estimated scf accuracy < 0.03216421 Ry iteration # 4 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.35E-05, avg # of iterations = 3.8 total cpu time spent up to now is 104.6 secs total energy = -421.54919411 Ry Harris-Foulkes estimate = -421.54944679 Ry estimated scf accuracy < 0.00092709 Ry iteration # 5 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 9.66E-07, avg # of iterations = 9.7 total cpu time spent up to now is 130.0 secs total energy = -421.54943135 Ry Harris-Foulkes estimate = -421.54944391 Ry estimated scf accuracy < 0.00003389 Ry iteration # 6 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.53E-08, avg # of iterations = 2.0 total cpu time spent up to now is 146.9 secs total energy = -421.54943993 Ry Harris-Foulkes estimate = -421.54944045 Ry estimated scf accuracy < 0.00000212 Ry iteration # 7 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 164.8 secs total energy = -421.54944059 Ry Harris-Foulkes estimate = -421.54944075 Ry estimated scf accuracy < 0.00000049 Ry iteration # 8 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.09E-10, avg # of iterations = 2.0 total cpu time spent up to now is 181.4 secs total energy = -421.54944071 Ry Harris-Foulkes estimate = -421.54944071 Ry estimated scf accuracy < 0.00000003 Ry iteration # 9 ecut= 37.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-11, avg # of iterations = 2.0 total cpu time spent up to now is 198.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16869 PWs) bands (ev): -10.7692 -10.7692 -10.6404 -10.6404 -10.1986 -10.1986 -10.0925 -10.0925 -9.5976 -9.5976 -9.5544 -9.5544 -9.5276 -9.5276 -9.4339 -9.4339 -9.3153 -9.3153 -9.3079 -9.3079 -9.1917 -9.1917 -9.1775 -9.1775 -3.0371 -3.0371 -2.9643 -2.9643 -2.9433 -2.9433 -2.9035 -2.9035 -1.4123 -1.4123 -1.2324 -1.2324 -1.1150 -1.1150 -1.0036 -1.0036 -0.9828 -0.9828 -0.8076 -0.8076 -0.5920 -0.5920 -0.5472 -0.5472 -0.4457 -0.4457 -0.3882 -0.3882 -0.2164 -0.2164 -0.1154 -0.1154 -0.0842 -0.0842 -0.0680 -0.0680 0.3281 0.3281 0.3320 0.3320 0.5700 0.5700 0.7206 0.7206 0.7590 0.7590 0.8940 0.8940 0.9322 0.9322 1.0682 1.0682 1.0940 1.0940 1.2278 1.2278 1.3541 1.3541 1.3927 1.3927 1.4590 1.4590 1.5936 1.5936 1.6459 1.6459 1.7647 1.7647 2.0354 2.0354 2.0608 2.0608 4.9891 4.9891 5.2509 5.2509 5.2690 5.2690 5.5666 5.5666 5.6939 5.6939 6.3609 6.3609 6.4552 6.4552 6.5790 6.5790 6.6425 6.6425 6.8743 6.8743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1788 ( 16900 PWs) bands (ev): -10.7416 -10.7416 -10.6782 -10.6782 -10.1662 -10.1662 -10.1142 -10.1142 -9.6046 -9.6046 -9.5735 -9.5735 -9.5085 -9.5085 -9.4419 -9.4419 -9.2955 -9.2955 -9.2581 -9.2581 -9.2141 -9.2141 -9.2101 -9.2101 -3.0176 -3.0176 -2.9739 -2.9739 -2.9470 -2.9470 -2.9199 -2.9199 -1.3830 -1.3830 -1.2991 -1.2991 -1.0864 -1.0864 -1.0287 -1.0287 -0.9368 -0.9368 -0.8119 -0.8119 -0.5916 -0.5916 -0.5466 -0.5466 -0.4810 -0.4810 -0.3957 -0.3957 -0.2419 -0.2419 -0.1854 -0.1854 0.0046 0.0046 0.0286 0.0286 0.3450 0.3450 0.4667 0.4667 0.5874 0.5874 0.6851 0.6851 0.7646 0.7646 0.8921 0.8921 0.9110 0.9110 0.9818 0.9818 1.1732 1.1732 1.2518 1.2518 1.3220 1.3220 1.3930 1.3930 1.4734 1.4734 1.5682 1.5682 1.5972 1.5972 1.7449 1.7449 1.8740 1.8740 1.9748 1.9748 5.1046 5.1046 5.2397 5.2397 5.5026 5.5026 5.7116 5.7116 5.8038 5.8038 6.2416 6.2416 6.5096 6.5096 6.6879 6.6879 6.8186 6.8186 6.8554 6.8554 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.0687 ( 16863 PWs) bands (ev): -10.7592 -10.7592 -10.6404 -10.6404 -10.1986 -10.1986 -10.0925 -10.0925 -9.7356 -9.7356 -9.5246 -9.5246 -9.4383 -9.4383 -9.4215 -9.4215 -9.3186 -9.3186 -9.3032 -9.3032 -9.1888 -9.1888 -9.1804 -9.1804 -3.0273 -3.0273 -2.9875 -2.9875 -2.9592 -2.9592 -2.9242 -2.9242 -1.3980 -1.3980 -1.2252 -1.2252 -1.1276 -1.1276 -0.9790 -0.9790 -0.9343 -0.9343 -0.8243 -0.8243 -0.5461 -0.5461 -0.5130 -0.5130 -0.4201 -0.4201 -0.3860 -0.3860 -0.2806 -0.2806 -0.1517 -0.1517 -0.0982 -0.0982 -0.0649 -0.0649 0.2827 0.2827 0.3733 0.3733 0.6205 0.6205 0.7494 0.7494 0.8306 0.8306 0.9021 0.9021 0.9356 0.9356 1.0386 1.0386 1.1374 1.1374 1.2219 1.2219 1.3451 1.3451 1.3832 1.3832 1.4794 1.4794 1.5545 1.5545 1.6174 1.6174 1.7712 1.7712 1.8178 1.8178 1.9955 1.9955 5.1014 5.1014 5.1119 5.1119 5.4754 5.4754 5.5523 5.5523 5.7550 5.7550 6.2704 6.2704 6.4348 6.4348 6.5008 6.5008 6.8961 6.8961 7.0853 7.0854 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109 0.1100 ( 16878 PWs) bands (ev): -10.7366 -10.7366 -10.6731 -10.6731 -10.1662 -10.1662 -10.1142 -10.1142 -9.6770 -9.6770 -9.6371 -9.6371 -9.4386 -9.4386 -9.3792 -9.3792 -9.2950 -9.2950 -9.2610 -9.2610 -9.2157 -9.2157 -9.2087 -9.2087 -3.0077 -3.0077 -2.9903 -2.9903 -2.9498 -2.9498 -2.9379 -2.9379 -1.3651 -1.3651 -1.2818 -1.2818 -1.1173 -1.1173 -1.0489 -1.0489 -0.8658 -0.8658 -0.7546 -0.7546 -0.5480 -0.5480 -0.5202 -0.5202 -0.4933 -0.4933 -0.4320 -0.4320 -0.2848 -0.2848 -0.2228 -0.2228 -0.0098 -0.0098 0.0183 0.0183 0.2551 0.2551 0.4052 0.4052 0.5515 0.5515 0.6620 0.6620 0.7116 0.7116 0.8289 0.8289 1.0122 1.0122 1.0408 1.0408 1.2008 1.2008 1.2898 1.2898 1.3443 1.3443 1.4105 1.4105 1.4952 1.4952 1.5606 1.5606 1.7258 1.7258 1.7733 1.7733 1.8445 1.8445 1.9957 1.9957 5.0467 5.0467 5.0919 5.0919 5.5847 5.5847 5.6789 5.6789 5.7844 5.7844 6.1470 6.1470 6.4143 6.4143 6.5459 6.5459 6.7503 6.7503 6.8528 6.8528 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.2475 ( 16853 PWs) bands (ev): -10.7315 -10.7315 -10.6782 -10.6782 -10.1662 -10.1662 -10.1142 -10.1142 -9.7215 -9.7215 -9.5718 -9.5718 -9.4444 -9.4444 -9.3964 -9.3964 -9.2951 -9.2951 -9.2576 -9.2576 -9.2176 -9.2176 -9.2073 -9.2073 -3.0037 -3.0037 -2.9841 -2.9841 -2.9681 -2.9681 -2.9405 -2.9405 -1.3696 -1.3696 -1.2840 -1.2840 -1.1177 -1.1177 -1.0185 -1.0185 -0.8915 -0.8915 -0.8029 -0.8029 -0.5534 -0.5534 -0.5032 -0.5032 -0.4681 -0.4681 -0.3701 -0.3701 -0.3045 -0.3045 -0.2065 -0.2065 -0.0184 -0.0184 0.0231 0.0231 0.2882 0.2882 0.3971 0.3971 0.6081 0.6081 0.6642 0.6642 0.7748 0.7748 0.8555 0.8555 0.9943 0.9943 1.0540 1.0540 1.1466 1.1466 1.2904 1.2904 1.3480 1.3480 1.3870 1.3870 1.4424 1.4424 1.5499 1.5499 1.6365 1.6365 1.7370 1.7370 1.8426 1.8426 1.9401 1.9401 5.0972 5.0972 5.1308 5.1308 5.5413 5.5413 5.7469 5.7469 5.7973 5.7973 6.2219 6.2219 6.4467 6.4467 6.6415 6.6415 6.8479 6.8479 6.8768 6.8768 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.0000 ( 16912 PWs) bands (ev): -10.7123 -10.7123 -10.6159 -10.6159 -10.2078 -10.2078 -10.1384 -10.1384 -9.5569 -9.5569 -9.5235 -9.5235 -9.5068 -9.5068 -9.4275 -9.4275 -9.3385 -9.3385 -9.3204 -9.3204 -9.2550 -9.2550 -9.2145 -9.2145 -3.0342 -3.0342 -3.0061 -3.0061 -2.9807 -2.9807 -2.9175 -2.9175 -1.4872 -1.4872 -1.3554 -1.3554 -1.2421 -1.2421 -1.1803 -1.1803 -1.0334 -1.0334 -0.9427 -0.9427 -0.5795 -0.5795 -0.5344 -0.5344 -0.4522 -0.4522 -0.3751 -0.3751 -0.2117 -0.2117 -0.0797 -0.0797 0.0333 0.0333 0.2261 0.2261 0.3648 0.3648 0.4734 0.4734 0.5758 0.5758 0.6789 0.6789 0.7946 0.7946 0.8854 0.8854 0.9911 0.9911 1.0848 1.0848 1.1700 1.1700 1.2153 1.2153 1.3566 1.3566 1.4713 1.4713 1.5256 1.5256 1.5911 1.5911 1.7084 1.7084 1.7773 1.7773 1.8749 1.8749 1.9488 1.9488 5.0611 5.0611 5.1876 5.1876 5.6691 5.6691 5.7245 5.7245 5.8708 5.8708 6.5144 6.5144 6.6955 6.6955 6.6996 6.6996 6.9156 6.9156 6.9793 6.9793 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000 0.1788 ( 16891 PWs) bands (ev): -10.6908 -10.6908 -10.6431 -10.6431 -10.1872 -10.1872 -10.1530 -10.1530 -9.5642 -9.5642 -9.5426 -9.5426 -9.4853 -9.4853 -9.4382 -9.4382 -9.3097 -9.3097 -9.2941 -9.2941 -9.2686 -9.2686 -9.2402 -9.2402 -3.0220 -3.0220 -3.0003 -3.0003 -2.9855 -2.9855 -2.9452 -2.9452 -1.4637 -1.4637 -1.3985 -1.3985 -1.2195 -1.2195 -1.1675 -1.1675 -1.0951 -1.0951 -0.9857 -0.9857 -0.5231 -0.5231 -0.4547 -0.4547 -0.3962 -0.3962 -0.3508 -0.3508 -0.1354 -0.1354 -0.0717 -0.0717 0.0172 0.0172 0.1350 0.1350 0.4020 0.4020 0.4759 0.4759 0.5467 0.5467 0.6639 0.6639 0.8144 0.8144 0.8917 0.8917 0.9791 0.9791 1.0603 1.0603 1.1444 1.1444 1.1832 1.1832 1.3193 1.3193 1.4365 1.4365 1.5098 1.5098 1.6008 1.6008 1.6671 1.6671 1.7460 1.7460 1.8588 1.8588 2.0172 2.0172 5.1373 5.1373 5.2044 5.2044 5.7037 5.7037 5.7642 5.7642 6.0512 6.0512 6.3871 6.3871 6.7023 6.7023 6.7457 6.7457 6.8793 6.8793 6.9758 6.9761 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.0687 ( 16900 PWs) bands (ev): -10.7047 -10.7047 -10.6155 -10.6155 -10.2077 -10.2077 -10.1383 -10.1383 -9.6737 -9.6737 -9.5085 -9.5085 -9.4336 -9.4336 -9.4118 -9.4118 -9.3292 -9.3292 -9.3230 -9.3230 -9.2527 -9.2527 -9.2162 -9.2162 -3.0285 -3.0285 -3.0171 -3.0171 -2.9823 -2.9823 -2.9255 -2.9255 -1.4844 -1.4844 -1.3699 -1.3699 -1.2566 -1.2566 -1.1662 -1.1662 -0.9970 -0.9970 -0.9066 -0.9066 -0.5636 -0.5636 -0.5116 -0.5116 -0.4327 -0.4327 -0.3562 -0.3562 -0.2274 -0.2274 -0.0982 -0.0982 0.0392 0.0392 0.1605 0.1605 0.2887 0.2887 0.4050 0.4050 0.6155 0.6155 0.6972 0.6972 0.8048 0.8048 0.9276 0.9276 1.0120 1.0120 1.0526 1.0526 1.1674 1.1674 1.2627 1.2627 1.3402 1.3402 1.4233 1.4233 1.5041 1.5041 1.5933 1.5933 1.6750 1.6750 1.7749 1.7749 1.8770 1.8770 1.9432 1.9432 5.1406 5.1406 5.2451 5.2451 5.6946 5.6946 5.8087 5.8087 5.9335 5.9335 6.4587 6.4587 6.6014 6.6014 6.7307 6.7307 7.0142 7.0142 7.0586 7.0586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109 0.1100 ( 16894 PWs) bands (ev): -10.6870 -10.6870 -10.6393 -10.6393 -10.1871 -10.1871 -10.1529 -10.1529 -9.6264 -9.6264 -9.5936 -9.5936 -9.4279 -9.4279 -9.3865 -9.3865 -9.3103 -9.3103 -9.2958 -9.2958 -9.2655 -9.2655 -9.2431 -9.2431 -3.0232 -3.0232 -3.0024 -3.0024 -2.9751 -2.9751 -2.9368 -2.9368 -1.4630 -1.4630 -1.4027 -1.4027 -1.2364 -1.2364 -1.1149 -1.1149 -1.0449 -1.0449 -0.9686 -0.9686 -0.5642 -0.5642 -0.4990 -0.4990 -0.4590 -0.4590 -0.3680 -0.3680 -0.1722 -0.1722 -0.0857 -0.0857 0.0043 0.0043 0.0965 0.0965 0.3158 0.3158 0.4132 0.4132 0.6028 0.6028 0.6631 0.6631 0.7945 0.7945 0.8823 0.8823 1.0003 1.0003 1.0881 1.0881 1.1689 1.1689 1.2571 1.2571 1.3417 1.3417 1.4494 1.4494 1.5301 1.5301 1.6040 1.6040 1.7360 1.7360 1.7996 1.7996 1.8987 1.8987 2.0549 2.0549 5.0810 5.0810 5.1737 5.1737 5.6373 5.6373 5.7648 5.7648 6.0567 6.0567 6.3152 6.3152 6.5996 6.5997 6.6892 6.6892 6.8214 6.8214 6.9929 6.9931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.2475 ( 16891 PWs) bands (ev): -10.6833 -10.6833 -10.6428 -10.6428 -10.1871 -10.1871 -10.1529 -10.1529 -9.6623 -9.6623 -9.5431 -9.5431 -9.4394 -9.4394 -9.3939 -9.3939 -9.3045 -9.3045 -9.2961 -9.2961 -9.2655 -9.2655 -9.2440 -9.2440 -3.0191 -3.0191 -3.0005 -3.0005 -2.9826 -2.9826 -2.9511 -2.9511 -1.4639 -1.4639 -1.4018 -1.4018 -1.2172 -1.2172 -1.1632 -1.1632 -1.0927 -1.0927 -0.8916 -0.8916 -0.5624 -0.5624 -0.4725 -0.4725 -0.3826 -0.3826 -0.3559 -0.3559 -0.1593 -0.1593 -0.1009 -0.1009 0.0081 0.0081 0.0643 0.0643 0.3360 0.3360 0.3852 0.3852 0.5844 0.5844 0.7120 0.7120 0.8215 0.8215 0.8934 0.8934 0.9932 0.9932 1.0845 1.0845 1.1806 1.1806 1.2026 1.2026 1.3536 1.3536 1.4082 1.4082 1.4730 1.4730 1.6080 1.6080 1.6977 1.6977 1.8097 1.8097 1.8584 1.8584 2.0141 2.0141 5.1408 5.1408 5.2312 5.2312 5.6693 5.6693 5.7929 5.7929 6.0637 6.0637 6.3793 6.3793 6.5775 6.5775 6.7892 6.7892 6.8992 6.8993 6.9785 6.9786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.0000 ( 16922 PWs) bands (ev): -10.6164 -10.6164 -10.6164 -10.6164 -10.2080 -10.2080 -10.2080 -10.2080 -9.4847 -9.4847 -9.4847 -9.4847 -9.4613 -9.4613 -9.4612 -9.4612 -9.3520 -9.3520 -9.3519 -9.3519 -9.2919 -9.2919 -9.2919 -9.2919 -3.0577 -3.0577 -3.0576 -3.0576 -2.9612 -2.9612 -2.9612 -2.9612 -1.5004 -1.5004 -1.5004 -1.5004 -1.3070 -1.3070 -1.3070 -1.3070 -1.1055 -1.1055 -1.1055 -1.1055 -0.4390 -0.4390 -0.4390 -0.4390 -0.3873 -0.3873 -0.3873 -0.3873 -0.1127 -0.1127 -0.1127 -0.1127 0.0325 0.0325 0.0325 0.0325 0.5454 0.5454 0.5454 0.5454 0.6738 0.6738 0.6738 0.6738 0.8376 0.8376 0.8376 0.8376 0.9938 0.9938 0.9938 0.9938 1.2566 1.2566 1.2566 1.2566 1.4002 1.4002 1.4002 1.4002 1.5386 1.5386 1.5386 1.5386 1.7864 1.7864 1.7864 1.7864 2.0187 2.0187 2.0187 2.0187 5.1335 5.1335 5.1336 5.1336 5.8348 5.8348 5.8348 5.8348 6.4465 6.4465 6.4465 6.4465 6.9011 6.9011 6.9012 6.9012 7.0328 7.0328 7.0328 7.0328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000 0.1788 ( 16908 PWs) bands (ev): -10.6160 -10.6160 -10.6160 -10.6160 -10.2084 -10.2084 -10.2084 -10.2084 -9.4884 -9.4884 -9.4881 -9.4881 -9.4635 -9.4635 -9.4633 -9.4633 -9.3464 -9.3464 -9.3462 -9.3462 -9.2915 -9.2915 -9.2914 -9.2914 -3.0604 -3.0604 -3.0596 -3.0596 -2.9653 -2.9653 -2.9646 -2.9646 -1.5159 -1.5159 -1.4839 -1.4839 -1.3112 -1.3112 -1.3027 -1.3027 -1.1629 -1.1629 -1.1232 -1.1232 -0.4315 -0.4315 -0.4147 -0.4147 -0.3535 -0.3535 -0.2791 -0.2791 -0.1140 -0.1140 -0.0743 -0.0743 0.0282 0.0282 0.0599 0.0599 0.4695 0.4695 0.5336 0.5336 0.6960 0.6960 0.7294 0.7294 0.8460 0.8460 0.8635 0.8635 0.9723 0.9723 1.0381 1.0381 1.1443 1.1443 1.2112 1.2112 1.4178 1.4178 1.4404 1.4404 1.5205 1.5205 1.5704 1.5704 1.7249 1.7249 1.7763 1.7763 1.9247 1.9247 1.9339 1.9339 5.2038 5.2038 5.2163 5.2163 5.8747 5.8747 5.8819 5.8819 6.4839 6.4839 6.4945 6.4945 6.9171 6.9171 6.9185 6.9185 7.1046 7.1046 7.1090 7.1090 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.0687 ( 16888 PWs) bands (ev): -10.6137 -10.6137 -10.6137 -10.6137 -10.2075 -10.2075 -10.2075 -10.2075 -9.5411 -9.5411 -9.5410 -9.5410 -9.4189 -9.4189 -9.4188 -9.4188 -9.3477 -9.3477 -9.3477 -9.3477 -9.2851 -9.2851 -9.2851 -9.2851 -3.0410 -3.0410 -3.0400 -3.0400 -2.9686 -2.9686 -2.9676 -2.9676 -1.5156 -1.5156 -1.4949 -1.4949 -1.3177 -1.3177 -1.3138 -1.3138 -1.0355 -1.0355 -1.0263 -1.0263 -0.5613 -0.5613 -0.5206 -0.5206 -0.3986 -0.3986 -0.3918 -0.3918 -0.1421 -0.1421 -0.1103 -0.1103 0.0142 0.0142 0.0691 0.0691 0.5043 0.5043 0.5436 0.5436 0.6936 0.6936 0.7020 0.7020 0.7816 0.7816 0.7997 0.7997 1.0297 1.0297 1.0883 1.0883 1.2142 1.2142 1.2480 1.2480 1.4150 1.4150 1.4279 1.4279 1.5393 1.5393 1.5800 1.5800 1.7715 1.7715 1.7895 1.7895 1.9955 1.9955 2.0038 2.0038 5.2332 5.2332 5.2399 5.2399 5.7781 5.7781 5.7862 5.7862 6.5167 6.5167 6.5214 6.5214 6.8736 6.8736 6.8827 6.8827 7.2230 7.2230 7.2261 7.2261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109 0.1100 ( 16916 PWs) bands (ev): -10.6137 -10.6137 -10.6136 -10.6136 -10.2081 -10.2081 -10.2080 -10.2080 -9.5383 -9.5383 -9.5381 -9.5381 -9.4206 -9.4206 -9.4203 -9.4203 -9.3413 -9.3413 -9.3411 -9.3411 -9.2927 -9.2927 -9.2926 -9.2926 -3.0302 -3.0302 -3.0289 -3.0289 -2.9646 -2.9646 -2.9637 -2.9637 -1.5248 -1.5248 -1.5059 -1.5059 -1.2764 -1.2764 -1.2639 -1.2639 -1.1541 -1.1541 -1.1286 -1.1286 -0.5347 -0.5347 -0.5059 -0.5059 -0.4202 -0.4202 -0.3914 -0.3914 -0.1375 -0.1375 -0.1235 -0.1235 0.0351 0.0351 0.0423 0.0423 0.5584 0.5584 0.5793 0.5793 0.6763 0.6763 0.7070 0.7070 0.8433 0.8433 0.8487 0.8487 1.0367 1.0367 1.0454 1.0454 1.1728 1.1728 1.3036 1.3036 1.4246 1.4246 1.4603 1.4603 1.5449 1.5449 1.6473 1.6473 1.7495 1.7495 1.7866 1.7866 1.9358 1.9358 1.9909 1.9909 5.1860 5.1860 5.1929 5.1929 5.7482 5.7482 5.7524 5.7524 6.4861 6.4861 6.4921 6.4921 6.8488 6.8488 6.8515 6.8515 7.1752 7.1752 7.1786 7.1786 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2109-0.2475 ( 16902 PWs) bands (ev): -10.6135 -10.6135 -10.6134 -10.6134 -10.2080 -10.2080 -10.2080 -10.2080 -9.5406 -9.5406 -9.5405 -9.5405 -9.4229 -9.4229 -9.4227 -9.4227 -9.3400 -9.3400 -9.3397 -9.3397 -9.2893 -9.2893 -9.2892 -9.2892 -3.0378 -3.0378 -3.0373 -3.0373 -2.9673 -2.9673 -2.9671 -2.9671 -1.5100 -1.5100 -1.5034 -1.5034 -1.2935 -1.2935 -1.2913 -1.2913 -1.1073 -1.1073 -1.0943 -1.0943 -0.5681 -0.5681 -0.5432 -0.5432 -0.3970 -0.3970 -0.3437 -0.3437 -0.1145 -0.1145 -0.1132 -0.1132 0.0534 0.0534 0.0856 0.0856 0.5280 0.5280 0.5630 0.5630 0.6867 0.6867 0.6905 0.6905 0.8421 0.8421 0.8467 0.8467 1.0401 1.0401 1.0582 1.0582 1.1998 1.1998 1.2380 1.2380 1.3884 1.3884 1.4472 1.4472 1.5491 1.5491 1.6083 1.6083 1.7177 1.7177 1.7883 1.7883 1.9190 1.9190 1.9643 1.9643 5.2522 5.2522 5.2532 5.2532 5.7919 5.7919 5.7944 5.7944 6.5278 6.5278 6.5284 6.5284 6.8775 6.8775 6.8781 6.8781 7.2293 7.2294 7.2357 7.2357 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.0000-0.1788 ( 16891 PWs) bands (ev): -10.6908 -10.6908 -10.6431 -10.6431 -10.1872 -10.1872 -10.1530 -10.1530 -9.5642 -9.5642 -9.5426 -9.5426 -9.4853 -9.4853 -9.4382 -9.4382 -9.3097 -9.3097 -9.2941 -9.2941 -9.2686 -9.2686 -9.2402 -9.2402 -3.0220 -3.0220 -3.0003 -3.0003 -2.9855 -2.9855 -2.9452 -2.9452 -1.4637 -1.4637 -1.3985 -1.3985 -1.2195 -1.2195 -1.1675 -1.1675 -1.0951 -1.0951 -0.9857 -0.9857 -0.5231 -0.5231 -0.4547 -0.4547 -0.3962 -0.3962 -0.3508 -0.3508 -0.1354 -0.1354 -0.0717 -0.0717 0.0172 0.0172 0.1351 0.1351 0.4020 0.4020 0.4759 0.4759 0.5467 0.5467 0.6639 0.6639 0.8144 0.8144 0.8917 0.8917 0.9791 0.9791 1.0603 1.0603 1.1444 1.1444 1.1832 1.1832 1.3193 1.3193 1.4365 1.4365 1.5098 1.5098 1.6008 1.6008 1.6671 1.6671 1.7460 1.7460 1.8588 1.8588 2.0172 2.0172 5.1373 5.1373 5.2044 5.2044 5.7037 5.7037 5.7642 5.7642 6.0512 6.0512 6.3871 6.3871 6.7023 6.7023 6.7457 6.7457 6.8793 6.8793 6.9760 6.9760 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2109 0.0687 ( 16900 PWs) bands (ev): -10.7047 -10.7047 -10.6155 -10.6155 -10.2077 -10.2077 -10.1383 -10.1383 -9.6737 -9.6737 -9.5085 -9.5085 -9.4336 -9.4336 -9.4118 -9.4118 -9.3292 -9.3292 -9.3230 -9.3230 -9.2527 -9.2527 -9.2162 -9.2162 -3.0285 -3.0285 -3.0171 -3.0171 -2.9824 -2.9824 -2.9255 -2.9255 -1.4844 -1.4844 -1.3699 -1.3699 -1.2566 -1.2566 -1.1662 -1.1662 -0.9970 -0.9970 -0.9066 -0.9066 -0.5636 -0.5636 -0.5116 -0.5116 -0.4327 -0.4327 -0.3562 -0.3562 -0.2274 -0.2274 -0.0982 -0.0982 0.0392 0.0392 0.1605 0.1605 0.2887 0.2887 0.4050 0.4050 0.6155 0.6155 0.6972 0.6972 0.8048 0.8048 0.9276 0.9276 1.0120 1.0120 1.0525 1.0525 1.1674 1.1674 1.2627 1.2627 1.3402 1.3402 1.4233 1.4233 1.5041 1.5041 1.5933 1.5933 1.6750 1.6750 1.7749 1.7749 1.8770 1.8770 1.9432 1.9432 5.1406 5.1406 5.2451 5.2451 5.6946 5.6946 5.8087 5.8087 5.9335 5.9335 6.4587 6.4587 6.6014 6.6014 6.7307 6.7307 7.0142 7.0142 7.0586 7.0587 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2109-0.1100 ( 16894 PWs) bands (ev): -10.6870 -10.6870 -10.6393 -10.6393 -10.1871 -10.1871 -10.1529 -10.1529 -9.6264 -9.6264 -9.5936 -9.5936 -9.4279 -9.4279 -9.3865 -9.3865 -9.3103 -9.3103 -9.2958 -9.2958 -9.2655 -9.2655 -9.2431 -9.2431 -3.0232 -3.0232 -3.0025 -3.0025 -2.9751 -2.9751 -2.9368 -2.9368 -1.4630 -1.4630 -1.4027 -1.4027 -1.2364 -1.2364 -1.1149 -1.1149 -1.0449 -1.0449 -0.9686 -0.9686 -0.5642 -0.5642 -0.4990 -0.4990 -0.4590 -0.4590 -0.3680 -0.3680 -0.1722 -0.1722 -0.0857 -0.0857 0.0043 0.0043 0.0965 0.0965 0.3158 0.3158 0.4132 0.4132 0.6028 0.6028 0.6631 0.6631 0.7945 0.7945 0.8823 0.8823 1.0003 1.0003 1.0881 1.0881 1.1689 1.1689 1.2571 1.2571 1.3417 1.3417 1.4494 1.4494 1.5301 1.5301 1.6040 1.6040 1.7360 1.7360 1.7996 1.7996 1.8987 1.8987 2.0549 2.0549 5.0810 5.0810 5.1737 5.1737 5.6373 5.6373 5.7649 5.7649 6.0567 6.0567 6.3152 6.3152 6.5996 6.5996 6.6892 6.6892 6.8213 6.8214 6.9929 6.9930 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500-0.2109 0.2475 ( 16891 PWs) bands (ev): -10.6833 -10.6833 -10.6428 -10.6428 -10.1871 -10.1871 -10.1529 -10.1529 -9.6623 -9.6623 -9.5431 -9.5431 -9.4394 -9.4394 -9.3939 -9.3939 -9.3045 -9.3045 -9.2961 -9.2961 -9.2655 -9.2655 -9.2440 -9.2440 -3.0190 -3.0190 -3.0006 -3.0006 -2.9826 -2.9826 -2.9511 -2.9511 -1.4639 -1.4639 -1.4018 -1.4018 -1.2172 -1.2172 -1.1632 -1.1632 -1.0927 -1.0927 -0.8916 -0.8916 -0.5624 -0.5624 -0.4725 -0.4725 -0.3826 -0.3826 -0.3559 -0.3559 -0.1593 -0.1593 -0.1009 -0.1009 0.0081 0.0081 0.0643 0.0643 0.3360 0.3360 0.3852 0.3852 0.5844 0.5844 0.7120 0.7120 0.8215 0.8215 0.8934 0.8934 0.9932 0.9932 1.0845 1.0845 1.1806 1.1806 1.2026 1.2026 1.3536 1.3536 1.4082 1.4082 1.4729 1.4729 1.6080 1.6080 1.6977 1.6977 1.8097 1.8097 1.8584 1.8584 2.0141 2.0141 5.1408 5.1408 5.2312 5.2312 5.6692 5.6692 5.7929 5.7929 6.0637 6.0637 6.3793 6.3793 6.5775 6.5775 6.7892 6.7892 6.8992 6.8992 6.9785 6.9785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.7481 ev ! total energy = -421.54944071 Ry Harris-Foulkes estimate = -421.54944071 Ry estimated scf accuracy < 9.9E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -7.48816048 Ry hartree contribution = 40.37052966 Ry xc contribution = -199.67880092 Ry ewald contribution = -254.75300897 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file AlI3.save init_run : 5.36s CPU 5.63s WALL ( 1 calls) electrons : 184.71s CPU 190.38s WALL ( 1 calls) Called by init_run: wfcinit : 4.78s CPU 4.98s WALL ( 1 calls) potinit : 0.08s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 161.04s CPU 165.31s WALL ( 10 calls) sum_band : 21.28s CPU 21.99s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.07s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.06s WALL ( 10 calls) newd : 2.45s CPU 3.15s WALL ( 10 calls) mix_rho : 0.08s CPU 0.08s WALL ( 10 calls) Called by c_bands: init_us_2 : 1.02s CPU 1.08s WALL ( 399 calls) cegterg : 146.52s CPU 150.57s WALL ( 190 calls) Called by sum_band: sum_band:bec : 3.64s CPU 3.65s WALL ( 190 calls) addusdens : 1.07s CPU 1.67s WALL ( 10 calls) Called by *egterg: h_psi : 89.42s CPU 90.21s WALL ( 1027 calls) s_psi : 16.82s CPU 16.83s WALL ( 1027 calls) g_psi : 0.28s CPU 0.23s WALL ( 818 calls) cdiaghg : 23.75s CPU 24.09s WALL ( 989 calls) cegterg:over : 7.70s CPU 7.66s WALL ( 818 calls) cegterg:upda : 6.70s CPU 6.75s WALL ( 818 calls) cegterg:last : 2.15s CPU 2.13s WALL ( 190 calls) cdiaghg:chol : 1.50s CPU 1.50s WALL ( 989 calls) cdiaghg:inve : 1.05s CPU 1.10s WALL ( 989 calls) cdiaghg:para : 2.03s CPU 2.03s WALL ( 1978 calls) Called by h_psi: h_psi:vloc : 61.88s CPU 62.49s WALL ( 1027 calls) h_psi:vnl : 27.01s CPU 27.18s WALL ( 1027 calls) add_vuspsi : 14.25s CPU 14.40s WALL ( 1027 calls) General routines calbec : 16.99s CPU 17.05s WALL ( 1217 calls) fft : 0.15s CPU 0.18s WALL ( 304 calls) ffts : 0.04s CPU 0.03s WALL ( 80 calls) fftw : 68.73s CPU 69.54s WALL ( 292692 calls) interpolate : 0.06s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 20.88s CPU 21.60s WALL ( 293076 calls) PWSCF : 3m16.80s CPU 3m24.95s WALL This run was terminated on: 11:15:16 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=