Program PWSCF v.5.1.1 starts on 20Jul2015 at 1: 2:24 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 40 33 9 1934 1433 218 Max 41 34 10 1944 1454 225 Sum 1965 1617 461 93143 69297 10619 bravais-lattice index = 14 lattice parameter (alat) = 10.3557 a.u. unit-cell volume = 1644.8169 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.355698 celldm(2)= 1.041971 celldm(3)= 1.531549 celldm(4)= 0.307279 celldm(5)= 0.194632 celldm(6)= 0.159364 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.166053 1.028654 0.000000 ) a(3) = ( 0.298089 0.428585 1.439826 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.161427 -0.158980 ) b(2) = ( 0.000000 0.972144 -0.289373 ) b(3) = ( 0.000000 0.000000 0.694528 ) PseudoPot. # 1 for Cl read from file: /home/autes/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 I read from file: /home/autes/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 Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 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: E 1 i 2 -E -1 -i -2 Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2315095), wk = 0.0416667 k( 3) = ( 0.0000000 0.2430360 -0.0723433), wk = 0.0416667 k( 4) = ( 0.0000000 0.2430360 0.1591662), wk = 0.0416667 k( 5) = ( 0.0000000 0.2430360 -0.3038527), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4860720 0.1446865), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4860720 0.3761960), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0403568 -0.0397450), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0403568 0.1917645), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0403568 -0.2712545), wk = 0.0416667 k( 11) = ( 0.2500000 0.2026791 -0.1120883), wk = 0.0416667 k( 12) = ( 0.2500000 0.2026791 0.1194212), wk = 0.0416667 k( 13) = ( 0.2500000 0.2026791 -0.3435977), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5264288 0.1049415), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5264288 0.3364510), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5264288 -0.1265680), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2833928 0.0325983), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2833928 0.2641077), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2833928 -0.1989112), wk = 0.0416667 k( 20) = ( -0.5000000 0.0807137 0.0794900), wk = 0.0208333 k( 21) = ( -0.5000000 0.0807137 0.3109995), wk = 0.0416667 k( 22) = ( -0.5000000 0.3237497 0.0071468), wk = 0.0416667 k( 23) = ( -0.5000000 0.3237497 0.2386562), wk = 0.0416667 k( 24) = ( -0.5000000 0.3237497 -0.2243627), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4053583 0.2241765), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4053583 0.4556860), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0416667 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0416667 k( 9) = ( 0.2500000 0.0000000 0.3333333), wk = 0.0416667 k( 10) = ( 0.2500000 0.0000000 -0.3333333), wk = 0.0416667 k( 11) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0416667 k( 13) = ( 0.2500000 0.2500000 -0.3333333), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5000000 -0.3333333), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2500000 -0.3333333), wk = 0.0416667 k( 20) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 21) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 22) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 23) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0416667 k( 24) = ( -0.5000000 0.2500000 -0.3333333), wk = 0.0416667 k( 25) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 26) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 93143 G-vectors FFT dimensions: ( 50, 54, 75) Smooth grid: 69297 G-vectors FFT dimensions: ( 45, 48, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 380, 68) NL pseudopotentials 0.79 Mb ( 190, 272) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1939) G-vector shells 0.01 Mb ( 1904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.58 Mb ( 380, 272) Each subspace H/S matrix 1.13 Mb ( 272, 272) Each matrix 0.56 Mb ( 272, 2, 68) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 55.99980, renormalised to 56.00000 Starting wfc are 64 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 56.5 secs per-process dynamical memory: 46.4 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 78.8 secs total energy = -274.37878422 Ry Harris-Foulkes estimate = -274.68148833 Ry estimated scf accuracy < 0.70515132 Ry iteration # 2 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.26E-03, avg # of iterations = 2.2 total cpu time spent up to now is 95.4 secs total energy = -274.50496937 Ry Harris-Foulkes estimate = -274.52076716 Ry estimated scf accuracy < 0.05921673 Ry iteration # 3 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.06E-04, avg # of iterations = 9.1 total cpu time spent up to now is 117.0 secs total energy = -274.50260718 Ry Harris-Foulkes estimate = -274.50896217 Ry estimated scf accuracy < 0.02007883 Ry iteration # 4 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 3.59E-05, avg # of iterations = 3.7 total cpu time spent up to now is 133.1 secs total energy = -274.50396936 Ry Harris-Foulkes estimate = -274.50431484 Ry estimated scf accuracy < 0.00263942 Ry iteration # 5 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.71E-06, avg # of iterations = 8.3 total cpu time spent up to now is 156.7 secs total energy = -274.50415300 Ry Harris-Foulkes estimate = -274.50431267 Ry estimated scf accuracy < 0.00057905 Ry iteration # 6 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.03E-06, avg # of iterations = 2.5 total cpu time spent up to now is 173.8 secs total energy = -274.50424139 Ry Harris-Foulkes estimate = -274.50431672 Ry estimated scf accuracy < 0.00016745 Ry iteration # 7 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.99E-07, avg # of iterations = 2.0 total cpu time spent up to now is 189.3 secs total energy = -274.50426774 Ry Harris-Foulkes estimate = -274.50426745 Ry estimated scf accuracy < 0.00001205 Ry iteration # 8 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.15E-08, avg # of iterations = 2.9 total cpu time spent up to now is 204.6 secs total energy = -274.50426838 Ry Harris-Foulkes estimate = -274.50426913 Ry estimated scf accuracy < 0.00000193 Ry iteration # 9 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.44E-09, avg # of iterations = 2.7 total cpu time spent up to now is 221.9 secs total energy = -274.50426893 Ry Harris-Foulkes estimate = -274.50426900 Ry estimated scf accuracy < 0.00000019 Ry iteration # 10 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 240.0 secs total energy = -274.50426899 Ry Harris-Foulkes estimate = -274.50426903 Ry estimated scf accuracy < 0.00000011 Ry iteration # 11 ecut= 46.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 256.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8687 PWs) bands (ev): -14.0407 -14.0407 -13.5755 -13.5755 -12.3234 -12.3234 -12.2514 -12.2514 -12.2392 -12.2392 -12.0275 -12.0275 -9.9688 -9.9688 -9.6313 -9.6313 -3.5530 -3.5530 -3.2142 -3.2142 -3.0900 -3.0900 -2.8319 -2.8319 -1.5347 -1.5347 -0.8972 -0.8972 -0.7576 -0.7576 -0.7191 -0.7191 -0.5365 -0.5365 -0.4015 -0.4015 -0.1657 -0.1657 -0.0118 -0.0118 0.2457 0.2457 0.3920 0.3920 0.4319 0.4319 0.6020 0.6020 0.6120 0.6120 0.7377 0.7377 1.3213 1.3213 1.4627 1.4627 4.0907 4.0907 4.6204 4.6204 4.7509 4.7509 5.1410 5.1410 8.0851 8.0851 9.4218 9.4218 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 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 0.2315 ( 8670 PWs) bands (ev): -13.9766 -13.9766 -13.6664 -13.6664 -12.3164 -12.3164 -12.2792 -12.2792 -12.2299 -12.2299 -11.9890 -11.9890 -10.0157 -10.0157 -9.5485 -9.5485 -3.7136 -3.7136 -3.2659 -3.2659 -3.2102 -3.2102 -2.8243 -2.8243 -1.3722 -1.3722 -0.9963 -0.9963 -0.9025 -0.9025 -0.5854 -0.5854 -0.4247 -0.4247 -0.3462 -0.3462 -0.0084 -0.0084 0.0707 0.0707 0.2603 0.2603 0.4135 0.4135 0.5105 0.5105 0.5795 0.5795 0.6551 0.6551 0.7456 0.7456 1.2988 1.2988 1.6236 1.6236 3.9359 3.9359 4.2065 4.2065 4.6345 4.6345 5.0352 5.0352 8.4597 8.4597 9.2328 9.2328 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 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 0.2430-0.0723 ( 8668 PWs) bands (ev): -13.9808 -13.9808 -13.5786 -13.5786 -12.3820 -12.3820 -12.3242 -12.3242 -12.2458 -12.2458 -11.9910 -11.9910 -9.9980 -9.9980 -9.5460 -9.5460 -3.6330 -3.6330 -3.3251 -3.3251 -3.2468 -3.2468 -2.9289 -2.9289 -1.5975 -1.5975 -0.9796 -0.9796 -0.6192 -0.6192 -0.5179 -0.5179 -0.2797 -0.2797 -0.2080 -0.2080 0.0263 0.0263 0.0879 0.0879 0.2146 0.2146 0.3357 0.3357 0.4912 0.4912 0.5793 0.5793 0.7227 0.7227 0.8702 0.8702 1.3269 1.3269 1.4788 1.4788 3.8289 3.8289 4.2836 4.2836 4.4835 4.4835 4.8809 4.8809 8.5496 8.5496 9.4272 9.4272 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 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 0.2430 0.1592 ( 8669 PWs) bands (ev): -13.9561 -13.9561 -13.6242 -13.6242 -12.3649 -12.3649 -12.2978 -12.2978 -12.2460 -12.2460 -11.9971 -11.9971 -10.0036 -10.0036 -9.5750 -9.5750 -3.7099 -3.7099 -3.2523 -3.2523 -3.1887 -3.1887 -2.7220 -2.7220 -1.5265 -1.5265 -0.9968 -0.9968 -0.8670 -0.8670 -0.6002 -0.6002 -0.3381 -0.3381 -0.2761 -0.2761 -0.0552 -0.0552 0.0253 0.0253 0.2949 0.2949 0.4214 0.4214 0.4593 0.4593 0.5977 0.5977 0.6420 0.6420 0.8082 0.8082 1.1887 1.1887 1.6552 1.6552 4.0827 4.0827 4.4161 4.4161 4.5662 4.5662 4.8912 4.8912 8.7838 8.7838 9.4805 9.4806 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 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 0.2430-0.3039 ( 8663 PWs) bands (ev): -13.9156 -13.9156 -13.6671 -13.6671 -12.4284 -12.4284 -12.3019 -12.3019 -12.2143 -12.2143 -11.9677 -11.9677 -10.0331 -10.0331 -9.4968 -9.4968 -3.7510 -3.7510 -3.3823 -3.3823 -3.2809 -3.2809 -2.8806 -2.8806 -1.3780 -1.3780 -1.2451 -1.2451 -0.6109 -0.6109 -0.3904 -0.3904 -0.2572 -0.2572 -0.1698 -0.1698 -0.0387 -0.0387 0.1297 0.1297 0.1923 0.1923 0.3492 0.3492 0.5150 0.5150 0.6456 0.6456 0.8040 0.8040 0.9200 0.9200 1.2540 1.2540 1.6408 1.6408 3.8036 3.8036 4.0602 4.0602 4.4193 4.4193 4.7369 4.7369 8.8707 8.8708 9.3877 9.3877 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 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 = 0.0000-0.4861 0.1447 ( 8648 PWs) bands (ev): -13.9124 -13.9124 -13.5815 -13.5815 -12.5136 -12.5136 -12.3540 -12.3540 -12.2156 -12.2156 -11.9644 -11.9644 -10.0272 -10.0272 -9.4662 -9.4662 -3.7092 -3.7092 -3.4055 -3.4055 -3.3912 -3.3912 -3.0291 -3.0291 -1.6262 -1.6262 -1.0645 -1.0645 -0.3619 -0.3619 -0.2796 -0.2796 -0.2030 -0.2030 -0.0855 -0.0855 -0.0413 -0.0413 0.1708 0.1708 0.2143 0.2143 0.5135 0.5135 0.5499 0.5499 0.6975 0.6975 0.7841 0.7841 1.0338 1.0338 1.3505 1.3505 1.4857 1.4857 3.5684 3.5684 3.9453 3.9453 4.2148 4.2148 4.5917 4.5917 8.9582 8.9582 9.2971 9.2973 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 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 = 0.0000-0.4861 0.3762 ( 8663 PWs) bands (ev): -13.8897 -13.8897 -13.6303 -13.6303 -12.4461 -12.4461 -12.3283 -12.3283 -12.2507 -12.2507 -11.9805 -11.9805 -10.0171 -10.0171 -9.5252 -9.5252 -3.7580 -3.7580 -3.3506 -3.3506 -3.2713 -3.2713 -2.7689 -2.7689 -1.5149 -1.5149 -1.2167 -1.2167 -0.6400 -0.6400 -0.4995 -0.4995 -0.2886 -0.2886 -0.1402 -0.1402 -0.0912 -0.0912 0.2819 0.2819 0.3850 0.3850 0.4656 0.4656 0.5341 0.5341 0.5747 0.5747 0.7464 0.7464 0.8730 0.8730 1.1541 1.1541 1.6804 1.6804 3.8778 3.8778 4.1131 4.1131 4.4029 4.4029 4.7679 4.7679 9.1800 9.1800 9.3443 9.3443 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 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 = 0.2500-0.0404-0.0397 ( 8677 PWs) bands (ev): -13.9663 -13.9663 -13.5977 -13.5977 -12.3582 -12.3582 -12.3028 -12.3028 -12.2515 -12.2515 -11.9827 -11.9827 -10.0550 -10.0550 -9.5782 -9.5782 -3.6545 -3.6545 -3.2857 -3.2857 -3.0634 -3.0634 -2.8409 -2.8409 -1.6623 -1.6623 -1.0537 -1.0537 -0.8191 -0.8191 -0.6069 -0.6069 -0.4311 -0.4311 -0.1255 -0.1255 -0.0784 -0.0784 0.0655 0.0655 0.2481 0.2481 0.3978 0.3978 0.4577 0.4577 0.5671 0.5671 0.7098 0.7098 0.7701 0.7701 1.4530 1.4530 1.6165 1.6165 4.0408 4.0408 4.4416 4.4416 4.5736 4.5736 4.9457 4.9457 8.6996 8.6996 9.6180 9.6182 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 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 = 0.2500-0.0404 0.1918 ( 8653 PWs) bands (ev): -13.9119 -13.9119 -13.6621 -13.6621 -12.3960 -12.3960 -12.3489 -12.3489 -12.1932 -12.1932 -11.9530 -11.9530 -10.0668 -10.0668 -9.5264 -9.5264 -3.7322 -3.7322 -3.3384 -3.3384 -3.2260 -3.2260 -2.8850 -2.8850 -1.7861 -1.7861 -0.8139 -0.8139 -0.6912 -0.6912 -0.3543 -0.3543 -0.1911 -0.1911 -0.1234 -0.1234 -0.0512 -0.0512 -0.0118 -0.0118 0.0736 0.0736 0.2070 0.2070 0.5311 0.5311 0.6085 0.6085 0.8177 0.8177 0.9029 0.9029 1.3389 1.3389 1.7913 1.7913 3.8743 3.8743 4.1696 4.1696 4.4149 4.4149 4.7515 4.7515 8.7024 8.7024 9.4217 9.4218 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 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 = 0.2500-0.0404-0.2713 ( 8672 PWs) bands (ev): -13.9085 -13.9085 -13.6646 -13.6646 -12.3814 -12.3814 -12.3578 -12.3578 -12.2027 -12.2027 -11.9610 -11.9610 -9.9991 -9.9991 -9.5847 -9.5847 -3.6622 -3.6622 -3.3694 -3.3694 -3.2502 -3.2502 -2.9650 -2.9650 -1.6008 -1.6008 -1.1095 -1.1095 -0.6143 -0.6143 -0.4788 -0.4788 -0.2548 -0.2548 -0.1360 -0.1360 -0.0357 -0.0357 0.2203 0.2203 0.3153 0.3153 0.3545 0.3545 0.4524 0.4524 0.5994 0.5994 0.6272 0.6272 0.8775 0.8775 1.3398 1.3398 1.8120 1.8120 3.7373 3.7373 4.1769 4.1769 4.3779 4.3779 4.8728 4.8728 9.1543 9.1543 9.3314 9.3318 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 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 0.2027-0.1121 ( 8663 PWs) bands (ev): -13.9064 -13.9064 -13.6006 -13.6006 -12.4245 -12.4245 -12.3659 -12.3659 -12.2563 -12.2563 -11.9439 -11.9439 -10.0593 -10.0593 -9.5175 -9.5175 -3.7146 -3.7146 -3.3976 -3.3976 -3.2375 -3.2375 -2.9284 -2.9284 -1.9088 -1.9088 -1.3185 -1.3185 -0.5664 -0.5664 -0.3493 -0.3493 -0.1676 -0.1676 -0.0695 -0.0695 0.0379 0.0379 0.2211 0.2211 0.3430 0.3430 0.5457 0.5457 0.6684 0.6684 0.6960 0.6960 0.7396 0.7396 0.9329 0.9329 1.4048 1.4048 1.7011 1.7011 3.7658 3.7658 4.0530 4.0530 4.3172 4.3172 4.6821 4.6821 8.7552 8.7552 9.4783 9.4783 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 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 0.2027 0.1194 ( 8669 PWs) bands (ev): -13.8847 -13.8847 -13.6395 -13.6395 -12.4067 -12.4067 -12.3695 -12.3695 -12.2123 -12.2123 -11.9715 -11.9715 -10.0616 -10.0616 -9.5494 -9.5494 -3.7391 -3.7391 -3.3291 -3.3291 -3.1652 -3.1652 -2.7835 -2.7835 -2.0581 -2.0581 -1.0196 -1.0196 -0.8030 -0.8030 -0.4403 -0.4403 -0.2538 -0.2538 -0.1870 -0.1870 0.0063 0.0063 0.2107 0.2107 0.4411 0.4411 0.5192 0.5192 0.5651 0.5651 0.6808 0.6808 0.7543 0.7543 0.8257 0.8257 1.3898 1.3898 1.7591 1.7591 3.9034 3.9034 4.1232 4.1232 4.4077 4.4077 4.8518 4.8518 8.6897 8.6897 9.5551 9.5553 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 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 0.2027-0.3436 ( 8643 PWs) bands (ev): -13.8511 -13.8511 -13.6628 -13.6628 -12.4759 -12.4759 -12.3864 -12.3864 -12.1828 -12.1828 -11.9467 -11.9467 -10.0253 -10.0253 -9.5243 -9.5243 -3.7032 -3.7032 -3.4027 -3.4027 -3.3613 -3.3613 -3.0376 -3.0376 -1.9028 -1.9028 -1.3041 -1.3041 -0.3981 -0.3981 -0.3058 -0.3058 -0.1271 -0.1271 -0.0593 -0.0593 0.1443 0.1443 0.2012 0.2012 0.3627 0.3627 0.4616 0.4616 0.6316 0.6316 0.7246 0.7246 0.8475 0.8475 1.0176 1.0176 1.3896 1.3896 1.7787 1.7787 3.5437 3.5437 3.9324 3.9324 4.1640 4.1640 4.6414 4.6414 9.0161 9.0161 9.2606 9.2607 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 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 = 0.2500-0.5264 0.1049 ( 8654 PWs) bands (ev): -13.8628 -13.8628 -13.5857 -13.5857 -12.4772 -12.4772 -12.3704 -12.3704 -12.2605 -12.2605 -11.9635 -11.9635 -10.0794 -10.0794 -9.5160 -9.5160 -3.6792 -3.6792 -3.3684 -3.3684 -3.2310 -3.2310 -2.9117 -2.9117 -1.9278 -1.9278 -1.4245 -1.4245 -0.5406 -0.5406 -0.3874 -0.3874 -0.1613 -0.1613 -0.0937 -0.0937 0.1275 0.1275 0.2644 0.2644 0.4440 0.4440 0.5594 0.5594 0.6485 0.6485 0.6771 0.6771 0.7672 0.7672 0.9330 0.9330 1.4447 1.4447 1.6694 1.6694 3.7320 3.7320 4.0295 4.0295 4.3265 4.3265 4.7290 4.7290 9.1708 9.1709 9.3904 9.3905 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 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 = 0.2500-0.5264 0.3365 ( 8682 PWs) bands (ev): -13.8437 -13.8437 -13.6276 -13.6276 -12.4204 -12.4204 -12.3453 -12.3453 -12.2821 -12.2821 -11.9821 -11.9821 -10.0681 -10.0681 -9.5826 -9.5826 -3.6664 -3.6664 -3.2356 -3.2356 -3.1637 -3.1637 -2.7199 -2.7199 -2.0979 -2.0979 -1.1411 -1.1411 -0.7302 -0.7302 -0.5781 -0.5781 -0.2459 -0.2459 -0.1896 -0.1896 0.1046 0.1046 0.2558 0.2558 0.3102 0.3102 0.4986 0.4986 0.6127 0.6127 0.6580 0.6580 0.7288 0.7288 0.8297 0.8297 1.3035 1.3035 1.7990 1.7990 4.0113 4.0113 4.3787 4.3787 4.4367 4.4367 4.8330 4.8330 9.0828 9.0828 9.5774 9.5775 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 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 = 0.2500-0.5264-0.1266 ( 8667 PWs) bands (ev): -13.8488 -13.8488 -13.6184 -13.6184 -12.4352 -12.4352 -12.3670 -12.3670 -12.2253 -12.2253 -12.0172 -12.0172 -10.0163 -10.0163 -9.6236 -9.6236 -3.5742 -3.5742 -3.2560 -3.2560 -3.1833 -3.1833 -2.8631 -2.8631 -1.9570 -1.9570 -1.3311 -1.3311 -0.7275 -0.7275 -0.6259 -0.6259 -0.3086 -0.3086 0.0128 0.0128 0.1787 0.1787 0.2581 0.2581 0.3603 0.3603 0.5073 0.5073 0.6010 0.6010 0.6614 0.6614 0.6913 0.6913 0.8439 0.8439 1.4050 1.4050 1.7376 1.7376 3.7912 3.7912 4.3543 4.3543 4.4771 4.4771 4.9492 4.9492 9.0532 9.0532 9.4894 9.4895 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 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 = 0.2500-0.2834 0.0326 ( 8652 PWs) bands (ev): -13.9273 -13.9273 -13.5838 -13.5838 -12.3422 -12.3422 -12.3361 -12.3361 -12.2876 -12.2876 -12.0063 -12.0063 -10.0738 -10.0738 -9.5764 -9.5764 -3.5867 -3.5867 -3.2517 -3.2517 -3.0871 -3.0871 -2.8345 -2.8345 -1.7080 -1.7080 -1.2385 -1.2385 -0.8048 -0.8048 -0.5902 -0.5902 -0.3410 -0.3410 -0.0390 -0.0390 -0.0112 -0.0112 0.1368 0.1368 0.1983 0.1983 0.3914 0.3914 0.4268 0.4268 0.6449 0.6449 0.6928 0.6928 0.7692 0.7692 1.4954 1.4954 1.5841 1.5841 3.9697 3.9697 4.3811 4.3811 4.6013 4.6013 5.0314 5.0314 9.2126 9.2126 9.4698 9.4698 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 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 = 0.2500-0.2834 0.2641 ( 8679 PWs) bands (ev): -13.8723 -13.8723 -13.6524 -13.6524 -12.3600 -12.3600 -12.3364 -12.3364 -12.2957 -12.2957 -11.9680 -11.9680 -10.0653 -10.0653 -9.5655 -9.5655 -3.7124 -3.7124 -3.2542 -3.2542 -3.1542 -3.1542 -2.7787 -2.7787 -1.8612 -1.8612 -1.0264 -1.0264 -0.6986 -0.6986 -0.5329 -0.5329 -0.2901 -0.2901 -0.0852 -0.0852 -0.0327 -0.0327 0.0905 0.0905 0.2218 0.2218 0.4857 0.4857 0.5547 0.5547 0.5976 0.5976 0.6595 0.6595 0.7908 0.7908 1.2690 1.2690 1.8229 1.8229 3.8773 3.8773 4.1493 4.1493 4.5514 4.5514 4.9803 4.9803 9.1074 9.1074 9.6046 9.6047 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 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 = 0.2500-0.2834-0.1989 ( 8678 PWs) bands (ev): -13.9071 -13.9071 -13.6184 -13.6184 -12.3368 -12.3368 -12.3205 -12.3205 -12.2688 -12.2688 -12.0270 -12.0270 -9.9910 -9.9910 -9.6866 -9.6866 -3.5293 -3.5293 -3.1767 -3.1767 -3.0732 -3.0732 -2.7914 -2.7914 -1.7147 -1.7147 -1.1599 -1.1599 -0.8682 -0.8682 -0.7544 -0.7544 -0.4249 -0.4249 -0.0178 -0.0178 0.0409 0.0409 0.1056 0.1056 0.2479 0.2479 0.3370 0.3370 0.4427 0.4427 0.5424 0.5424 0.5808 0.5808 0.7354 0.7354 1.3289 1.3289 1.8071 1.8071 3.9987 3.9987 4.6046 4.6046 4.6797 4.6797 5.1285 5.1285 9.1827 9.1827 9.5745 9.5746 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 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 0.0807 0.0795 ( 8682 PWs) bands (ev): -13.8592 -13.8592 -13.6527 -13.6527 -12.4210 -12.4210 -12.3206 -12.3206 -12.2501 -12.2501 -11.9577 -11.9577 -10.1235 -10.1235 -9.5420 -9.5420 -3.7507 -3.7507 -3.3465 -3.3465 -3.0382 -3.0382 -2.8543 -2.8543 -1.6934 -1.6934 -1.2812 -1.2812 -0.7952 -0.7952 -0.5365 -0.5365 -0.2077 -0.2077 -0.1377 -0.1377 -0.0317 -0.0317 -0.0118 -0.0118 0.2875 0.2875 0.4740 0.4740 0.5819 0.5819 0.6780 0.6780 0.7435 0.7435 0.8256 0.8256 1.6285 1.6285 1.7953 1.7953 3.9406 3.9406 4.1461 4.1461 4.4470 4.4470 4.8532 4.8532 9.1470 9.1470 9.4322 9.4322 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 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 0.0807 0.3110 ( 8680 PWs) bands (ev): -13.8189 -13.8189 -13.6814 -13.6814 -12.4467 -12.4467 -12.4268 -12.4268 -12.1736 -12.1736 -11.9361 -11.9361 -10.0538 -10.0538 -9.5584 -9.5584 -3.7037 -3.7037 -3.4160 -3.4160 -3.2597 -3.2597 -3.0158 -3.0158 -1.8587 -1.8587 -0.9787 -0.9787 -0.4623 -0.4623 -0.3397 -0.3397 -0.2566 -0.2566 -0.0909 -0.0909 0.0388 0.0388 0.1436 0.1436 0.2337 0.2337 0.2953 0.2953 0.4707 0.4707 0.7819 0.7819 0.8170 0.8170 0.9650 0.9650 1.4228 1.4228 1.9721 1.9721 3.6616 3.6616 4.0249 4.0249 4.1814 4.1814 4.6941 4.6941 9.1602 9.1602 9.2947 9.2947 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 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 0.3237 0.0071 ( 8671 PWs) bands (ev): -13.8325 -13.8325 -13.6251 -13.6251 -12.4276 -12.4276 -12.3607 -12.3607 -12.2738 -12.2738 -11.9592 -11.9592 -10.1303 -10.1303 -9.5518 -9.5518 -3.6724 -3.6724 -3.3039 -3.3039 -3.1275 -3.1275 -2.8341 -2.8341 -1.9472 -1.9472 -1.4731 -1.4731 -0.7861 -0.7861 -0.4989 -0.4989 -0.1291 -0.1291 -0.0542 -0.0542 0.1328 0.1328 0.2623 0.2623 0.2963 0.2963 0.4607 0.4607 0.5689 0.5689 0.6687 0.6687 0.7773 0.7773 0.8871 0.8871 1.5938 1.5938 1.8316 1.8316 3.9678 3.9678 4.2797 4.2797 4.4019 4.4019 4.7241 4.7241 9.1283 9.1283 9.3618 9.3618 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 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 0.3237 0.2387 ( 8667 PWs) bands (ev): -13.8180 -13.8180 -13.6491 -13.6491 -12.4144 -12.4144 -12.3802 -12.3802 -12.2141 -12.2141 -12.0009 -12.0009 -10.0610 -10.0610 -9.6478 -9.6478 -3.5573 -3.5573 -3.2688 -3.2688 -3.0687 -3.0687 -2.8477 -2.8477 -2.1296 -2.1296 -1.1426 -1.1426 -0.8597 -0.8597 -0.6416 -0.6416 -0.3771 -0.3771 0.0632 0.0632 0.1703 0.1703 0.2700 0.2700 0.3869 0.3869 0.4775 0.4775 0.5175 0.5175 0.5432 0.5432 0.6654 0.6654 0.7785 0.7785 1.5629 1.5629 1.8908 1.8908 3.9051 3.9051 4.4037 4.4037 4.4882 4.4882 5.0018 5.0018 9.1829 9.1829 9.3255 9.3256 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 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 0.3237-0.2244 ( 8666 PWs) bands (ev): -13.7967 -13.7967 -13.6553 -13.6553 -12.4433 -12.4433 -12.4258 -12.4258 -12.2274 -12.2274 -11.9477 -11.9477 -10.0545 -10.0545 -9.5943 -9.5943 -3.6511 -3.6511 -3.3445 -3.3445 -3.2190 -3.2190 -2.9432 -2.9432 -2.1160 -2.1160 -1.2156 -1.2156 -0.5659 -0.5659 -0.4808 -0.4808 -0.1525 -0.1525 0.0111 0.0111 0.1645 0.1645 0.2248 0.2248 0.3428 0.3428 0.5183 0.5183 0.5868 0.5868 0.6964 0.6964 0.7256 0.7256 0.9430 0.9430 1.4420 1.4420 1.9493 1.9493 3.6785 3.6785 4.1033 4.1033 4.2862 4.2862 4.8114 4.8114 9.2733 9.2733 9.4257 9.4257 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 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 =-0.5000-0.4054 0.2242 ( 8638 PWs) bands (ev): -13.8028 -13.8028 -13.5987 -13.5987 -12.4028 -12.4028 -12.4024 -12.4024 -12.3298 -12.3298 -11.9630 -11.9630 -10.1276 -10.1276 -9.5667 -9.5667 -3.6935 -3.6935 -3.3060 -3.3060 -3.0599 -3.0599 -2.7479 -2.7479 -2.1226 -2.1226 -1.6691 -1.6691 -0.8114 -0.8114 -0.5151 -0.5151 -0.2161 -0.2161 -0.2150 -0.2150 0.2631 0.2631 0.5267 0.5267 0.5506 0.5506 0.6149 0.6149 0.7152 0.7152 0.7476 0.7476 0.7787 0.7787 0.7938 0.7938 1.5687 1.5687 1.8250 1.8250 3.8961 3.8961 4.0738 4.0738 4.4749 4.4749 4.9132 4.9132 8.9953 8.9954 9.6249 9.6249 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 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 =-0.5000-0.4054 0.4557 ( 8680 PWs) bands (ev): -13.7970 -13.7970 -13.6192 -13.6192 -12.4102 -12.4102 -12.3906 -12.3906 -12.2548 -12.2548 -12.0165 -12.0165 -10.0624 -10.0624 -9.6824 -9.6824 -3.5073 -3.5073 -3.1898 -3.1898 -3.0148 -3.0148 -2.7815 -2.7815 -2.3073 -2.3073 -1.3508 -1.3508 -0.8260 -0.8260 -0.7553 -0.7553 -0.3990 -0.3990 -0.0155 -0.0155 0.0590 0.0590 0.3272 0.3272 0.4209 0.4209 0.5976 0.5976 0.6647 0.6647 0.7362 0.7362 0.7669 0.7669 0.7881 0.7881 1.5814 1.5814 1.8129 1.8129 3.9385 3.9385 4.5214 4.5214 4.5937 4.5937 5.0704 5.0704 9.2320 9.2320 9.5905 9.5908 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 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 2.9809 ev ! total energy = -274.50426901 Ry Harris-Foulkes estimate = -274.50426901 Ry estimated scf accuracy < 3.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -42.97694830 Ry hartree contribution = 44.12273069 Ry xc contribution = -96.27859268 Ry ewald contribution = -179.37145873 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file ICl3.save init_run : 9.57s CPU 25.89s WALL ( 1 calls) electrons : 196.40s CPU 199.97s WALL ( 1 calls) Called by init_run: wfcinit : 4.05s CPU 5.29s WALL ( 1 calls) potinit : 0.79s CPU 3.16s WALL ( 1 calls) Called by electrons: c_bands : 164.22s CPU 164.98s WALL ( 11 calls) sum_band : 24.33s CPU 25.07s WALL ( 11 calls) v_of_rho : 0.52s CPU 1.49s WALL ( 12 calls) v_h : 0.04s CPU 0.09s WALL ( 12 calls) v_xc : 0.47s CPU 0.95s WALL ( 12 calls) newd : 7.42s CPU 7.73s WALL ( 12 calls) mix_rho : 0.58s CPU 1.60s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.41s CPU 0.53s WALL ( 598 calls) cegterg : 153.86s CPU 154.49s WALL ( 286 calls) Called by sum_band: sum_band:bec : 3.00s CPU 3.05s WALL ( 286 calls) addusdens : 2.41s CPU 2.43s WALL ( 11 calls) Called by *egterg: h_psi : 86.38s CPU 87.92s WALL ( 1457 calls) s_psi : 13.80s CPU 13.96s WALL ( 1457 calls) g_psi : 0.16s CPU 0.16s WALL ( 1145 calls) cdiaghg : 33.35s CPU 33.18s WALL ( 1431 calls) cegterg:over : 9.64s CPU 9.39s WALL ( 1145 calls) cegterg:upda : 2.84s CPU 3.24s WALL ( 1145 calls) cegterg:last : 1.44s CPU 1.53s WALL ( 286 calls) Called by h_psi: h_psi:vloc : 60.96s CPU 61.72s WALL ( 1457 calls) h_psi:vnl : 25.30s CPU 25.99s WALL ( 1457 calls) add_vuspsi : 10.84s CPU 11.25s WALL ( 1457 calls) General routines calbec : 19.91s CPU 20.08s WALL ( 1743 calls) fft : 1.71s CPU 3.06s WALL ( 356 calls) ffts : 0.06s CPU 0.35s WALL ( 92 calls) fftw : 70.10s CPU 70.54s WALL ( 238976 calls) interpolate : 0.13s CPU 0.60s WALL ( 92 calls) Parallel routines fft_scatter : 45.45s CPU 44.92s WALL ( 239424 calls) PWSCF : 3m35.15s CPU 4m30.18s WALL This run was terminated on: 1: 6:52 20Jul2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=