Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:57: 0 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 26 21 6 1238 914 140 Max 27 22 7 1245 933 146 Sum 1923 1569 451 89433 66483 10263 bravais-lattice index = 14 lattice parameter (alat) = 10.2083 a.u. unit-cell volume = 1578.6159 (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 = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.208300 celldm(2)= 1.042632 celldm(3)= 1.537764 celldm(4)= 0.313064 celldm(5)= 0.202548 celldm(6)= 0.154848 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.161450 1.030056 0.000000 ) a(3) = ( 0.311471 0.438477 1.440639 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.156739 -0.168498 ) b(2) = ( 0.000000 0.970821 -0.295482 ) b(3) = ( 0.000000 0.000000 0.694136 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 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 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= 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 0.2313788), wk = 0.0416667 k( 3) = ( 0.0000000 0.2427052 -0.0738704), wk = 0.0416667 k( 4) = ( 0.0000000 0.2427052 0.1575083), wk = 0.0416667 k( 5) = ( 0.0000000 0.2427052 -0.3052492), wk = 0.0416667 k( 6) = ( 0.0000000 -0.4854103 0.1477409), wk = 0.0208333 k( 7) = ( 0.0000000 -0.4854103 0.3791197), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0391847 -0.0421245), wk = 0.0416667 k( 9) = ( 0.2500000 -0.0391847 0.1892543), wk = 0.0416667 k( 10) = ( 0.2500000 -0.0391847 -0.2735032), wk = 0.0416667 k( 11) = ( 0.2500000 0.2035204 -0.1159949), wk = 0.0416667 k( 12) = ( 0.2500000 0.2035204 0.1153839), wk = 0.0416667 k( 13) = ( 0.2500000 0.2035204 -0.3473737), wk = 0.0416667 k( 14) = ( 0.2500000 -0.5245950 0.1056164), wk = 0.0416667 k( 15) = ( 0.2500000 -0.5245950 0.3369952), wk = 0.0416667 k( 16) = ( 0.2500000 -0.5245950 -0.1257624), wk = 0.0416667 k( 17) = ( 0.2500000 -0.2818899 0.0317460), wk = 0.0416667 k( 18) = ( 0.2500000 -0.2818899 0.2631248), wk = 0.0416667 k( 19) = ( 0.2500000 -0.2818899 -0.1996328), wk = 0.0416667 k( 20) = ( -0.5000000 0.0783694 0.0842489), wk = 0.0208333 k( 21) = ( -0.5000000 0.0783694 0.3156277), wk = 0.0416667 k( 22) = ( -0.5000000 0.3210746 0.0103785), wk = 0.0416667 k( 23) = ( -0.5000000 0.3210746 0.2417573), wk = 0.0416667 k( 24) = ( -0.5000000 0.3210746 -0.2210003), wk = 0.0416667 k( 25) = ( -0.5000000 -0.4070409 0.2319898), wk = 0.0208333 k( 26) = ( -0.5000000 -0.4070409 0.4633686), 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: 89433 G-vectors FFT dimensions: ( 50, 54, 75) Smooth grid: 66483 G-vectors FFT dimensions: ( 45, 45, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.26 Mb ( 250, 68) NL pseudopotentials 0.52 Mb ( 125, 272) Each V/rho on FFT grid 0.08 Mb ( 5400) Each G-vector array 0.01 Mb ( 1243) G-vector shells 0.01 Mb ( 1208) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.04 Mb ( 250, 272) Each subspace H/S matrix 0.03 Mb ( 45, 45) Each matrix 0.56 Mb ( 272, 2, 68) Arrays for rho mixing 0.66 Mb ( 5400, 8) Check: negative/imaginary core charge= -0.000003 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 4.7 secs per-process dynamical memory: 39.5 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 11.3 secs total energy = -274.14404954 Ry Harris-Foulkes estimate = -274.66871416 Ry estimated scf accuracy < 0.68948390 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.6 total cpu time spent up to now is 18.6 secs total energy = -274.27266826 Ry Harris-Foulkes estimate = -274.76982017 Ry estimated scf accuracy < 1.05780425 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.1 total cpu time spent up to now is 24.1 secs total energy = -274.48530731 Ry Harris-Foulkes estimate = -274.49926085 Ry estimated scf accuracy < 0.02423617 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-05, avg # of iterations = 6.7 total cpu time spent up to now is 32.6 secs total energy = -274.49247199 Ry Harris-Foulkes estimate = -274.49933878 Ry estimated scf accuracy < 0.01703729 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-05, avg # of iterations = 2.7 total cpu time spent up to now is 38.0 secs total energy = -274.49542267 Ry Harris-Foulkes estimate = -274.49552273 Ry estimated scf accuracy < 0.00024687 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 7.6 total cpu time spent up to now is 47.5 secs total energy = -274.49552430 Ry Harris-Foulkes estimate = -274.49557750 Ry estimated scf accuracy < 0.00011357 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 53.1 secs total energy = -274.49554598 Ry Harris-Foulkes estimate = -274.49555166 Ry estimated scf accuracy < 0.00001152 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 59.0 secs total energy = -274.49554901 Ry Harris-Foulkes estimate = -274.49554973 Ry estimated scf accuracy < 0.00000158 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-09, avg # of iterations = 2.0 total cpu time spent up to now is 64.7 secs total energy = -274.49554939 Ry Harris-Foulkes estimate = -274.49554941 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.95E-11, avg # of iterations = 2.0 total cpu time spent up to now is 70.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8287 PWs) bands (ev): -13.7965 -13.7965 -13.3858 -13.3858 -12.0297 -12.0297 -11.9530 -11.9530 -11.7660 -11.7660 -11.5600 -11.5600 -9.5225 -9.5225 -9.2938 -9.2938 -3.1443 -3.1443 -2.8546 -2.8546 -2.7236 -2.7236 -2.4702 -2.4702 -1.2878 -1.2878 -0.5795 -0.5795 -0.4589 -0.4589 -0.3575 -0.3575 -0.2034 -0.2034 -0.0706 -0.0706 0.1356 0.1356 0.3222 0.3222 0.5873 0.5873 0.7428 0.7428 0.7980 0.7980 0.9204 0.9204 0.9874 0.9874 1.1255 1.1255 1.7159 1.7159 1.8029 1.8029 4.6342 4.6342 5.1132 5.1132 5.2868 5.2868 5.5709 5.5709 8.4914 8.4914 9.8194 9.8194 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 0.2314 ( 8318 PWs) bands (ev): -13.7181 -13.7181 -13.4852 -13.4852 -12.0321 -12.0321 -11.9715 -11.9715 -11.7682 -11.7682 -11.5222 -11.5222 -9.5799 -9.5799 -9.1820 -9.1820 -3.3593 -3.3593 -2.9098 -2.9098 -2.8415 -2.8415 -2.5079 -2.5079 -1.1094 -1.1094 -0.6712 -0.6712 -0.5603 -0.5603 -0.3251 -0.3251 -0.0812 -0.0812 0.0342 0.0342 0.3173 0.3173 0.4375 0.4375 0.6419 0.6419 0.7733 0.7733 0.8826 0.8826 0.9517 0.9517 0.9934 0.9934 1.1480 1.1480 1.6757 1.6757 1.9897 1.9897 4.4358 4.4358 4.6298 4.6298 5.1444 5.1444 5.4655 5.4655 8.8962 8.8962 9.6645 9.6645 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 0.2427-0.0739 ( 8290 PWs) bands (ev): -13.7260 -13.7260 -13.3901 -13.3901 -12.0954 -12.0954 -11.9866 -11.9866 -11.8252 -11.8252 -11.5307 -11.5307 -9.5525 -9.5525 -9.1788 -9.1788 -3.2666 -3.2666 -2.9900 -2.9900 -2.9036 -2.9036 -2.6205 -2.6205 -1.3524 -1.3524 -0.6124 -0.6124 -0.2755 -0.2755 -0.2211 -0.2211 0.1120 0.1120 0.2132 0.2132 0.3662 0.3662 0.4398 0.4398 0.5312 0.5312 0.6570 0.6570 0.8634 0.8634 0.9768 0.9768 1.1149 1.1149 1.2496 1.2496 1.6929 1.6929 1.8534 1.8534 4.3203 4.3203 4.7117 4.7117 4.9633 4.9633 5.2690 5.2690 8.9514 8.9514 9.7404 9.7404 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 0.2427 0.1575 ( 8310 PWs) bands (ev): -13.7008 -13.7008 -13.4321 -13.4321 -12.0877 -12.0877 -11.9867 -11.9867 -11.7834 -11.7834 -11.5434 -11.5434 -9.5626 -9.5626 -9.2133 -9.2133 -3.3469 -3.3469 -2.8686 -2.8686 -2.8459 -2.8459 -2.4099 -2.4099 -1.2619 -1.2619 -0.6637 -0.6637 -0.5160 -0.5160 -0.3405 -0.3405 0.0155 0.0155 0.1089 0.1089 0.3183 0.3183 0.3783 0.3783 0.6184 0.6184 0.7825 0.7825 0.8106 0.8106 0.9649 0.9649 1.0411 1.0411 1.1811 1.1811 1.5401 1.5401 2.0455 2.0455 4.5698 4.5698 4.8449 4.8449 5.0744 5.0744 5.3423 5.3423 9.2110 9.2110 9.8662 9.8662 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 0.2427-0.3052 ( 8313 PWs) bands (ev): -13.6395 -13.6395 -13.4934 -13.4934 -12.1519 -12.1519 -11.9420 -11.9420 -11.8204 -11.8204 -11.5015 -11.5015 -9.5943 -9.5943 -9.1135 -9.1135 -3.4081 -3.4081 -3.0625 -3.0625 -2.9249 -2.9249 -2.6001 -2.6001 -1.1168 -1.1168 -0.9138 -0.9138 -0.2257 -0.2257 -0.1378 -0.1378 0.1407 0.1407 0.2378 0.2378 0.3538 0.3538 0.4672 0.4672 0.5183 0.5183 0.7400 0.7400 0.8510 0.8510 1.0670 1.0670 1.2129 1.2129 1.3091 1.3091 1.6293 1.6293 2.0146 2.0146 4.2772 4.2772 4.4501 4.4501 4.8923 4.8923 5.1043 5.1043 9.2948 9.2948 9.7543 9.7543 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 = 0.0000-0.4854 0.1477 ( 8272 PWs) bands (ev): -13.6439 -13.6439 -13.3941 -13.3941 -12.2427 -12.2427 -11.9470 -11.9470 -11.8808 -11.8808 -11.4995 -11.4995 -9.5816 -9.5816 -9.0735 -9.0735 -3.3816 -3.3816 -3.0827 -3.0827 -3.0718 -3.0718 -2.7589 -2.7589 -1.3777 -1.3777 -0.6872 -0.6872 -0.0108 -0.0108 0.0479 0.0479 0.1799 0.1799 0.2491 0.2491 0.3119 0.3119 0.5989 0.5989 0.6135 0.6135 0.8228 0.8228 0.9393 0.9393 1.1324 1.1324 1.3151 1.3151 1.4007 1.4007 1.7339 1.7339 1.8457 1.8457 3.9874 3.9874 4.2865 4.2865 4.6775 4.6775 4.9094 4.9094 9.2380 9.2380 9.6312 9.6312 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 = 0.0000-0.4854 0.3791 ( 8292 PWs) bands (ev): -13.6171 -13.6171 -13.4451 -13.4451 -12.1646 -12.1646 -12.0136 -12.0136 -11.8168 -11.8168 -11.5310 -11.5310 -9.5705 -9.5705 -9.1483 -9.1483 -3.4160 -3.4160 -3.0171 -3.0171 -2.9241 -2.9241 -2.4781 -2.4781 -1.2539 -1.2539 -0.8862 -0.8862 -0.2662 -0.2662 -0.2065 -0.2065 0.0775 0.0775 0.2233 0.2233 0.2869 0.2869 0.6671 0.6671 0.7390 0.7390 0.7880 0.7880 0.9217 0.9217 1.0028 1.0028 1.1510 1.1510 1.2870 1.2870 1.5149 1.5149 2.0779 2.0779 4.2861 4.2861 4.4414 4.4414 4.9071 4.9071 5.2242 5.2242 9.5372 9.5372 9.6585 9.6586 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 = 0.2500-0.0392-0.0421 ( 8319 PWs) bands (ev): -13.7220 -13.7220 -13.4070 -13.4070 -12.0195 -12.0195 -11.9782 -11.9782 -11.8422 -11.8422 -11.5279 -11.5279 -9.6298 -9.6298 -9.2120 -9.2120 -3.2946 -3.2946 -2.9261 -2.9261 -2.7105 -2.7105 -2.5184 -2.5184 -1.3560 -1.3560 -0.7418 -0.7418 -0.4764 -0.4764 -0.3273 -0.3273 -0.1175 -0.1175 0.1992 0.1992 0.2534 0.2534 0.4398 0.4398 0.5829 0.5829 0.7846 0.7846 0.8133 0.8133 0.9336 0.9336 1.1023 1.1023 1.1430 1.1430 1.8707 1.8707 1.9794 1.9794 4.5376 4.5376 4.8880 4.8880 5.0945 5.0945 5.3874 5.3874 9.1247 9.1247 10.0124 10.0124 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 = 0.2500-0.0392 0.1893 ( 8344 PWs) bands (ev): -13.6610 -13.6610 -13.4715 -13.4715 -12.1014 -12.1014 -11.9194 -11.9194 -11.8681 -11.8681 -11.4881 -11.4881 -9.6366 -9.6366 -9.1460 -9.1460 -3.3865 -3.3865 -3.0119 -3.0119 -2.8863 -2.8863 -2.5997 -2.5997 -1.4850 -1.4850 -0.5175 -0.5175 -0.3011 -0.3011 -0.0639 -0.0639 0.1353 0.1353 0.1922 0.1922 0.3066 0.3066 0.3469 0.3469 0.4970 0.4970 0.5745 0.5745 0.8934 0.8934 1.0117 1.0117 1.2243 1.2243 1.2803 1.2803 1.7221 1.7221 2.1749 2.1749 4.3684 4.3684 4.5722 4.5722 4.9021 4.9021 5.1303 5.1303 9.1223 9.1223 9.8337 9.8337 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 = 0.2500-0.0392-0.2735 ( 8327 PWs) bands (ev): -13.6500 -13.6500 -13.4836 -13.4836 -12.0736 -12.0736 -11.9475 -11.9475 -11.8754 -11.8754 -11.4906 -11.4906 -9.5533 -9.5533 -9.2191 -9.2191 -3.3158 -3.3158 -3.0620 -3.0620 -2.9148 -2.9148 -2.6547 -2.6547 -1.2536 -1.2536 -0.8538 -0.8538 -0.2979 -0.2979 -0.1008 -0.1008 0.0760 0.0760 0.2291 0.2291 0.2728 0.2728 0.5463 0.5463 0.6519 0.6519 0.7168 0.7168 0.8754 0.8754 1.0147 1.0147 1.0484 1.0484 1.2612 1.2612 1.7268 1.7268 2.2009 2.2009 4.2315 4.2315 4.5977 4.5977 4.8508 4.8508 5.2418 5.2418 9.5669 9.5669 9.7188 9.7189 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 0.2035-0.1160 ( 8334 PWs) bands (ev): -13.6529 -13.6529 -13.4095 -13.4095 -12.1242 -12.1242 -11.9784 -11.9784 -11.8924 -11.8924 -11.4932 -11.4932 -9.6205 -9.6205 -9.1372 -9.1372 -3.3803 -3.3803 -3.0767 -3.0767 -2.9128 -2.9128 -2.6391 -2.6391 -1.6260 -1.6260 -1.0462 -1.0462 -0.1892 -0.1892 -0.0835 -0.0835 0.1947 0.1947 0.3142 0.3142 0.4298 0.4298 0.5626 0.5626 0.7070 0.7070 0.9297 0.9297 1.0719 1.0719 1.1367 1.1367 1.1939 1.1939 1.3233 1.3233 1.8167 1.8167 2.0719 2.0719 4.1928 4.1928 4.4079 4.4079 4.8086 4.8086 5.0750 5.0750 9.1767 9.1767 9.8034 9.8034 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 0.2035 0.1154 ( 8325 PWs) bands (ev): -13.6333 -13.6333 -13.4431 -13.4431 -12.1090 -12.1090 -11.9993 -11.9993 -11.8266 -11.8266 -11.5231 -11.5231 -9.6273 -9.6273 -9.1738 -9.1738 -3.4031 -3.4031 -2.9715 -2.9715 -2.8296 -2.8296 -2.4942 -2.4942 -1.7922 -1.7922 -0.7131 -0.7131 -0.4865 -0.4865 -0.1797 -0.1797 0.0984 0.0984 0.1800 0.1800 0.3706 0.3706 0.6324 0.6324 0.8029 0.8029 0.8781 0.8781 0.9677 0.9677 1.1028 1.1028 1.1575 1.1575 1.2742 1.2742 1.7566 1.7566 2.1436 2.1436 4.3252 4.3252 4.4420 4.4420 4.9421 4.9421 5.3255 5.3255 9.1045 9.1045 9.9473 9.9474 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 0.2035-0.3474 ( 8332 PWs) bands (ev): -13.5799 -13.5799 -13.4844 -13.4844 -12.1875 -12.1875 -11.9305 -11.9305 -11.9015 -11.9015 -11.4786 -11.4786 -9.5810 -9.5810 -9.1374 -9.1374 -3.3729 -3.3729 -3.1150 -3.1150 -3.0388 -3.0388 -2.7540 -2.7540 -1.6006 -1.6006 -1.0676 -1.0676 -0.1017 -0.1017 0.0940 0.0940 0.2207 0.2207 0.2973 0.2973 0.5135 0.5135 0.6092 0.6092 0.7436 0.7436 0.8565 0.8565 1.0271 1.0271 1.1922 1.1922 1.3385 1.3385 1.4031 1.4031 1.7707 1.7707 2.1628 2.1628 3.9773 3.9773 4.2882 4.2882 4.6186 4.6186 4.9723 4.9723 9.3889 9.3889 9.6148 9.6148 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 = 0.2500-0.5246 0.1056 ( 8295 PWs) bands (ev): -13.5997 -13.5997 -13.3966 -13.3966 -12.1956 -12.1956 -11.9832 -11.9832 -11.8819 -11.8819 -11.5194 -11.5194 -9.6460 -9.6460 -9.1373 -9.1373 -3.3677 -3.3677 -3.0310 -3.0310 -2.8902 -2.8902 -2.5990 -2.5990 -1.6380 -1.6380 -1.1542 -1.1542 -0.2016 -0.2016 -0.0830 -0.0830 0.2243 0.2243 0.2559 0.2559 0.5403 0.5403 0.5967 0.5967 0.8036 0.8036 0.9251 0.9251 1.0375 1.0375 1.1063 1.1063 1.2369 1.2369 1.3157 1.3157 1.8546 1.8546 2.0456 2.0456 4.1918 4.1918 4.4232 4.4232 4.7960 4.7960 5.0983 5.0983 9.5324 9.5324 9.6985 9.6985 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 = 0.2500-0.5246 0.3370 ( 8307 PWs) bands (ev): -13.5776 -13.5776 -13.4404 -13.4404 -12.1240 -12.1240 -12.0364 -12.0364 -11.8255 -11.8255 -11.5471 -11.5471 -9.6399 -9.6399 -9.2170 -9.2170 -3.3192 -3.3192 -2.8575 -2.8575 -2.8260 -2.8260 -2.4058 -2.4058 -1.8270 -1.8270 -0.8225 -0.8225 -0.4392 -0.4392 -0.2530 -0.2530 0.0926 0.0926 0.1683 0.1683 0.4455 0.4455 0.6515 0.6515 0.6910 0.6910 0.8817 0.8817 0.9570 0.9570 1.0358 1.0358 1.1544 1.1544 1.2025 1.2025 1.6821 1.6821 2.1938 2.1938 4.4947 4.4947 4.7926 4.7926 4.9348 4.9348 5.2870 5.2870 9.4677 9.4677 9.9684 9.9684 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 = 0.2500-0.5246-0.1258 ( 8302 PWs) bands (ev): -13.5825 -13.5825 -13.4331 -13.4331 -12.1399 -12.1399 -12.0092 -12.0092 -11.8274 -11.8274 -11.5713 -11.5713 -9.5758 -9.5758 -9.2675 -9.2675 -3.2086 -3.2086 -2.9354 -2.9354 -2.8181 -2.8181 -2.5373 -2.5373 -1.6536 -1.6536 -1.0795 -1.0795 -0.4660 -0.4660 -0.2498 -0.2498 0.0283 0.0283 0.3767 0.3767 0.5443 0.5443 0.5914 0.5914 0.7347 0.7347 0.8995 0.8995 0.9839 0.9839 1.0180 1.0180 1.1283 1.1283 1.2341 1.2341 1.7823 1.7823 2.1403 2.1403 4.2744 4.2744 4.7959 4.7959 4.9641 4.9641 5.3784 5.3784 9.4238 9.4238 9.7928 9.7928 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 = 0.2500-0.2819 0.0317 ( 8298 PWs) bands (ev): -13.6753 -13.6753 -13.3951 -13.3951 -12.0426 -12.0426 -12.0182 -12.0182 -11.8279 -11.8279 -11.5661 -11.5661 -9.6524 -9.6524 -9.2125 -9.2125 -3.2246 -3.2246 -2.9011 -2.9011 -2.7195 -2.7195 -2.4842 -2.4842 -1.3903 -1.3903 -0.9483 -0.9483 -0.4577 -0.4577 -0.3290 -0.3290 -0.0323 -0.0323 0.2903 0.2903 0.3497 0.3497 0.4912 0.4912 0.5710 0.5710 0.7424 0.7424 0.7751 0.7751 0.9875 0.9875 1.0670 1.0670 1.1783 1.1783 1.9095 1.9095 1.9518 1.9518 4.4787 4.4787 4.8471 4.8471 5.1198 5.1198 5.4586 5.4586 9.5926 9.5926 9.8732 9.8732 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 = 0.2500-0.2819 0.2631 ( 8323 PWs) bands (ev): -13.6060 -13.6060 -13.4722 -13.4722 -12.0696 -12.0696 -12.0212 -12.0212 -11.8367 -11.8367 -11.5247 -11.5247 -9.6343 -9.6343 -9.2005 -9.2005 -3.3919 -3.3919 -2.9017 -2.9017 -2.7784 -2.7784 -2.4431 -2.4431 -1.5554 -1.5554 -0.7149 -0.7149 -0.3563 -0.3563 -0.2864 -0.2864 0.0278 0.0278 0.2385 0.2385 0.3542 0.3542 0.4639 0.4639 0.6223 0.6223 0.8137 0.8137 0.9247 0.9247 0.9583 0.9583 1.0717 1.0717 1.1774 1.1774 1.6610 1.6610 2.2075 2.2075 4.3598 4.3598 4.5536 4.5536 5.0640 5.0640 5.4140 5.4140 9.4960 9.4960 10.0452 10.0453 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 = 0.2500-0.2819-0.1996 ( 8319 PWs) bands (ev): -13.6522 -13.6522 -13.4311 -13.4311 -12.0297 -12.0297 -12.0070 -12.0070 -11.8209 -11.8209 -11.5749 -11.5749 -9.5490 -9.5490 -9.3535 -9.3535 -3.1491 -3.1491 -2.8248 -2.8248 -2.6898 -2.6898 -2.4243 -2.4243 -1.3825 -1.3825 -0.8815 -0.8815 -0.5413 -0.5413 -0.4861 -0.4861 -0.1338 -0.1338 0.3258 0.3258 0.3776 0.3776 0.4524 0.4524 0.5826 0.5826 0.6597 0.6597 0.7913 0.7913 0.9307 0.9307 0.9814 0.9814 1.0916 1.0916 1.6983 1.6983 2.2174 2.2174 4.5387 4.5387 5.1180 5.1180 5.1965 5.1965 5.5625 5.5625 9.5522 9.5522 9.9515 9.9516 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 0.0784 0.0842 ( 8320 PWs) bands (ev): -13.6087 -13.6087 -13.4664 -13.4664 -12.0185 -12.0185 -12.0037 -12.0037 -11.8926 -11.8926 -11.5133 -11.5133 -9.7040 -9.7040 -9.1622 -9.1622 -3.4278 -3.4278 -2.9955 -2.9955 -2.6939 -2.6939 -2.5616 -2.5616 -1.3054 -1.3054 -1.0385 -1.0385 -0.4325 -0.4325 -0.2848 -0.2848 0.0991 0.0991 0.1478 0.1478 0.2847 0.2847 0.3392 0.3392 0.7023 0.7023 0.8740 0.8740 0.9254 0.9254 1.0586 1.0586 1.1795 1.1795 1.2780 1.2780 2.0871 2.0871 2.1854 2.1854 4.3763 4.3763 4.4588 4.4588 5.0008 5.0008 5.3259 5.3259 9.5347 9.5347 9.8189 9.8189 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 0.0784 0.3156 ( 8339 PWs) bands (ev): -13.5670 -13.5670 -13.4919 -13.4919 -12.1256 -12.1256 -11.9751 -11.9751 -11.9031 -11.9031 -11.4702 -11.4702 -9.6169 -9.6169 -9.1758 -9.1758 -3.3762 -3.3762 -3.1221 -3.1221 -2.9556 -2.9556 -2.7190 -2.7190 -1.5242 -1.5242 -0.6764 -0.6764 -0.1095 -0.1095 -0.0576 -0.0576 0.0680 0.0680 0.2374 0.2374 0.3861 0.3861 0.4917 0.4917 0.5814 0.5814 0.7202 0.7202 0.8790 0.8790 1.2249 1.2249 1.2878 1.2878 1.3524 1.3524 1.8462 1.8462 2.3854 2.3854 4.1030 4.1030 4.3853 4.3853 4.6550 4.6550 5.0417 5.0417 9.5105 9.5105 9.6664 9.6664 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 0.3211 0.0104 ( 8322 PWs) bands (ev): -13.5797 -13.5797 -13.4356 -13.4356 -12.0937 -12.0937 -11.9923 -11.9923 -11.8995 -11.8995 -11.5210 -11.5210 -9.7127 -9.7127 -9.1776 -9.1776 -3.3370 -3.3370 -2.9437 -2.9437 -2.8063 -2.8063 -2.5259 -2.5259 -1.6075 -1.6075 -1.2473 -1.2473 -0.4176 -0.4176 -0.2274 -0.2274 0.2135 0.2135 0.3205 0.3205 0.4895 0.4895 0.5800 0.5800 0.6272 0.6272 0.8685 0.8685 0.9486 0.9486 1.1101 1.1101 1.1762 1.1762 1.2596 1.2596 2.0420 2.0420 2.2246 2.2246 4.4603 4.4603 4.7059 4.7059 4.8990 4.8990 5.1232 5.1232 9.5354 9.5354 9.7476 9.7477 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 0.3211 0.2418 ( 8325 PWs) bands (ev): -13.5622 -13.5622 -13.4628 -13.4628 -12.0711 -12.0711 -12.0021 -12.0021 -11.8678 -11.8678 -11.5503 -11.5503 -9.6386 -9.6386 -9.2882 -9.2882 -3.1928 -3.1928 -2.9383 -2.9383 -2.7128 -2.7128 -2.5188 -2.5188 -1.8400 -1.8400 -0.8465 -0.8465 -0.5684 -0.5684 -0.3097 -0.3097 -0.0473 -0.0473 0.3759 0.3759 0.4921 0.4921 0.5788 0.5788 0.7572 0.7572 0.8770 0.8770 0.9130 0.9130 0.9449 0.9449 1.0771 1.0771 1.1656 1.1656 1.9715 1.9715 2.3012 2.3012 4.3965 4.3965 4.8573 4.8573 4.9891 4.9891 5.4471 5.4471 9.5646 9.5646 9.7239 9.7240 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 0.3211-0.2210 ( 8321 PWs) bands (ev): -13.5401 -13.5401 -13.4662 -13.4662 -12.1389 -12.1389 -11.9640 -11.9640 -11.9394 -11.9394 -11.4964 -11.4964 -9.6169 -9.6169 -9.2266 -9.2266 -3.3407 -3.3407 -3.0262 -3.0262 -2.8846 -2.8846 -2.6196 -2.6196 -1.8231 -1.8231 -0.9410 -0.9410 -0.2978 -0.2978 -0.0727 -0.0727 0.2325 0.2325 0.3528 0.3528 0.4969 0.4969 0.5280 0.5280 0.6796 0.6796 0.9222 0.9222 0.9896 0.9896 1.1204 1.1204 1.1897 1.1897 1.3388 1.3388 1.8612 1.8612 2.3520 2.3520 4.1540 4.1540 4.5069 4.5069 4.7578 4.7578 5.1779 5.1779 9.6246 9.6246 9.7886 9.7886 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 =-0.5000-0.4070 0.2320 ( 8326 PWs) bands (ev): -13.5459 -13.5459 -13.4078 -13.4078 -12.0962 -12.0962 -12.0721 -12.0721 -11.8826 -11.8826 -11.5414 -11.5414 -9.7042 -9.7042 -9.2026 -9.2026 -3.4033 -3.4033 -2.9573 -2.9573 -2.6734 -2.6734 -2.3906 -2.3906 -1.8008 -1.8008 -1.4666 -1.4666 -0.4505 -0.4505 -0.3027 -0.3027 0.1049 0.1049 0.1955 0.1955 0.6264 0.6264 0.8387 0.8387 0.9258 0.9258 0.9515 0.9515 1.1258 1.1258 1.1701 1.1701 1.2179 1.2179 1.2312 1.2312 2.0085 2.0085 2.2121 2.2121 4.4014 4.4014 4.4523 4.4523 4.9897 4.9897 5.3457 5.3457 9.3788 9.3788 10.0099 10.0100 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 =-0.5000-0.4070 0.4634 ( 8307 PWs) bands (ev): -13.5383 -13.5383 -13.4315 -13.4315 -12.0829 -12.0829 -12.0473 -12.0473 -11.8382 -11.8382 -11.5888 -11.5888 -9.6389 -9.6389 -9.3377 -9.3377 -3.1569 -3.1569 -2.8445 -2.8445 -2.6275 -2.6275 -2.4103 -2.4103 -2.0325 -2.0325 -1.0721 -1.0721 -0.5671 -0.5671 -0.4065 -0.4065 -0.0935 -0.0935 0.3281 0.3281 0.3861 0.3861 0.6303 0.6303 0.7691 0.7691 0.9686 0.9686 1.0293 1.0293 1.1182 1.1182 1.2094 1.2094 1.2244 1.2244 1.9981 1.9981 2.1981 2.1981 4.4657 4.4657 5.0232 5.0232 5.1120 5.1120 5.5013 5.5013 9.6031 9.6031 9.9614 9.9614 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 3.3517 ev ! total energy = -274.49554941 Ry Harris-Foulkes estimate = -274.49554941 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -36.84994306 Ry hartree contribution = 41.81455667 Ry xc contribution = -96.32720135 Ry ewald contribution = -183.13296167 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file ICl3.save init_run : 1.96s CPU 2.06s WALL ( 1 calls) electrons : 64.97s CPU 66.44s WALL ( 1 calls) Called by init_run: wfcinit : 1.51s CPU 1.54s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 55.08s CPU 55.86s WALL ( 10 calls) sum_band : 8.68s CPU 8.79s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.16s CPU 1.17s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 546 calls) cegterg : 52.56s CPU 53.23s WALL ( 260 calls) Called by sum_band: sum_band:bec : 2.31s CPU 2.29s WALL ( 260 calls) addusdens : 0.42s CPU 0.43s WALL ( 10 calls) Called by *egterg: h_psi : 30.98s CPU 31.86s WALL ( 1230 calls) s_psi : 3.47s CPU 3.24s WALL ( 1230 calls) g_psi : 0.03s CPU 0.04s WALL ( 944 calls) cdiaghg : 15.39s CPU 15.03s WALL ( 1204 calls) cegterg:over : 1.69s CPU 1.76s WALL ( 944 calls) cegterg:upda : 1.10s CPU 1.22s WALL ( 944 calls) cegterg:last : 0.36s CPU 0.41s WALL ( 260 calls) cdiaghg:chol : 0.68s CPU 0.68s WALL ( 1204 calls) cdiaghg:inve : 0.39s CPU 0.43s WALL ( 1204 calls) cdiaghg:para : 0.80s CPU 0.84s WALL ( 2408 calls) Called by h_psi: h_psi:vloc : 25.19s CPU 25.98s WALL ( 1230 calls) h_psi:vnl : 5.75s CPU 5.82s WALL ( 1230 calls) add_vuspsi : 2.91s CPU 3.13s WALL ( 1230 calls) General routines calbec : 3.87s CPU 3.63s WALL ( 1490 calls) fft : 0.13s CPU 0.14s WALL ( 325 calls) ffts : 0.01s CPU 0.02s WALL ( 84 calls) fftw : 28.75s CPU 29.60s WALL ( 230048 calls) interpolate : 0.05s CPU 0.06s WALL ( 84 calls) Parallel routines fft_scatter : 20.06s CPU 20.89s WALL ( 230457 calls) PWSCF : 1m11.97s CPU 1m16.27s WALL This run was terminated on: 6:58:16 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=