Program PWSCF v.5.1.1 starts on 3Jun2015 at 23:50:20 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 K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 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 66 38 11 3398 1528 235 Max 68 39 12 3404 1553 239 Sum 3171 1853 539 163255 73903 11373 bravais-lattice index = 14 lattice parameter (alat) = 12.2283 a.u. unit-cell volume = 2084.5944 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 278.0000 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)= 12.228343 celldm(2)= 1.000000 celldm(3)= 1.192559 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.293502 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.293502 0.955959 0.000000 ) a(3) = ( 0.000000 0.000000 1.192559 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.307024 -0.000000 ) b(2) = ( 0.000000 1.046071 -0.000000 ) b(3) = ( 0.000000 0.000000 0.838533 ) PseudoPot. # 1 for Se read from file: /home/autes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for K read from file: /home/autes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5962793 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 C2 2 -E -1 -C2 -2 Cartesian axes number of k points= 20 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 0.2795111), wk = 0.0416667 k( 3) = ( 0.0000000 0.2615176 -0.0000000), wk = 0.0416667 k( 4) = ( 0.0000000 0.2615176 0.2795111), wk = 0.0833333 k( 5) = ( 0.0000000 -0.5230353 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5230353 0.2795111), wk = 0.0416667 k( 7) = ( 0.2500000 0.0767559 -0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 0.0767559 0.2795111), wk = 0.0833333 k( 9) = ( 0.2500000 0.3382735 -0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.3382735 0.2795111), wk = 0.0833333 k( 11) = ( 0.2500000 -0.4462793 0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.4462793 0.2795111), wk = 0.0833333 k( 13) = ( 0.2500000 -0.1847617 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.1847617 0.2795111), wk = 0.0833333 k( 15) = ( -0.5000000 -0.1535118 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 -0.1535118 0.2795111), wk = 0.0416667 k( 17) = ( -0.5000000 0.1080058 0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.1080058 0.2795111), wk = 0.0833333 k( 19) = ( -0.5000000 -0.6765471 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.6765471 0.2795111), 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 = 0.0833333 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 7) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0416667 k( 8) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0833333 k( 9) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 10) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 11) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 13) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 -0.2500000 0.3333333), wk = 0.0833333 k( 15) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0208333 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0416667 k( 17) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0416667 k( 18) = ( -0.5000000 0.2500000 0.3333333), wk = 0.0833333 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0208333 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0416667 Dense grid: 163255 G-vectors FFT dimensions: ( 72, 72, 80) Smooth grid: 73903 G-vectors FFT dimensions: ( 50, 50, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.54 Mb ( 412, 86) NL pseudopotentials 0.69 Mb ( 206, 220) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.03 Mb ( 3404) G-vector shells 0.01 Mb ( 1691) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.16 Mb ( 412, 344) Each subspace H/S matrix 1.81 Mb ( 344, 344) Each matrix 0.58 Mb ( 220, 2, 86) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 71.92422, renormalised to 72.00000 Starting wfc are 112 randomized atomic wfcs total cpu time spent up to now is 57.9 secs per-process dynamical memory: 53.4 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.94E-04, avg # of iterations = 5.5 total cpu time spent up to now is 99.8 secs total energy = -360.60844505 Ry Harris-Foulkes estimate = -360.69070817 Ry estimated scf accuracy < 0.25961628 Ry iteration # 2 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.61E-04, avg # of iterations = 2.0 total cpu time spent up to now is 114.7 secs total energy = -360.61643135 Ry Harris-Foulkes estimate = -360.62934649 Ry estimated scf accuracy < 0.05638879 Ry iteration # 3 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.83E-05, avg # of iterations = 4.3 total cpu time spent up to now is 131.8 secs total energy = -360.61848189 Ry Harris-Foulkes estimate = -360.61970498 Ry estimated scf accuracy < 0.01191468 Ry iteration # 4 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.65E-05, avg # of iterations = 5.8 total cpu time spent up to now is 151.7 secs total energy = -360.61947838 Ry Harris-Foulkes estimate = -360.61940395 Ry estimated scf accuracy < 0.00107610 Ry iteration # 5 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.49E-06, avg # of iterations = 7.4 total cpu time spent up to now is 176.2 secs total energy = -360.61964292 Ry Harris-Foulkes estimate = -360.61961368 Ry estimated scf accuracy < 0.00010026 Ry iteration # 6 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.39E-07, avg # of iterations = 2.0 total cpu time spent up to now is 191.5 secs total energy = -360.61966276 Ry Harris-Foulkes estimate = -360.61965747 Ry estimated scf accuracy < 0.00001483 Ry iteration # 7 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 208.9 secs total energy = -360.61966734 Ry Harris-Foulkes estimate = -360.61966517 Ry estimated scf accuracy < 0.00000289 Ry iteration # 8 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.02E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.3 secs total energy = -360.61966823 Ry Harris-Foulkes estimate = -360.61966793 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.13E-10, avg # of iterations = 3.0 total cpu time spent up to now is 245.4 secs total energy = -360.61966835 Ry Harris-Foulkes estimate = -360.61966827 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 41.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.74E-11, avg # of iterations = 2.0 total cpu time spent up to now is 265.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9235 PWs) bands (ev): -25.8473 -25.8473 -25.8410 -25.8410 -25.4551 -25.4551 -25.4514 -25.4514 -10.3664 -10.3664 -10.2293 -10.2293 -9.5489 -9.5489 -9.5171 -9.5171 -9.3172 -9.3172 -9.2897 -9.2897 -9.2578 -9.2578 -9.2365 -9.2365 -9.1687 -9.1687 -9.1214 -9.1214 -8.9372 -8.9372 -8.9058 -8.9058 -8.8818 -8.8818 -8.8593 -8.8593 -7.8668 -7.8668 -7.7132 -7.7132 -6.5658 -6.5658 -6.0521 -6.0521 -0.4450 -0.4450 -0.3843 -0.3843 0.4475 0.4475 0.6550 0.6550 1.2171 1.2171 1.3800 1.3800 2.4705 2.4705 2.6787 2.6787 2.7915 2.7915 2.8169 2.8169 3.4236 3.4236 3.5604 3.5604 3.6882 3.6882 3.7822 3.7822 5.0128 5.0128 6.1093 6.1093 6.5923 6.5923 6.9980 6.9980 7.7451 7.7451 8.4161 8.4161 8.7503 8.7503 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 0.0000 0.0000 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 0.2795 ( 9254 PWs) bands (ev): -25.8458 -25.8458 -25.8426 -25.8426 -25.4542 -25.4542 -25.4524 -25.4524 -10.3413 -10.3413 -10.2739 -10.2739 -9.5435 -9.5435 -9.5282 -9.5282 -9.3068 -9.3068 -9.2927 -9.2927 -9.2554 -9.2554 -9.2435 -9.2435 -9.1500 -9.1500 -9.1272 -9.1272 -8.9078 -8.9078 -8.9013 -8.9013 -8.8844 -8.8844 -8.8660 -8.8660 -7.8311 -7.8311 -7.7544 -7.7544 -6.4550 -6.4550 -6.1985 -6.1985 -0.2395 -0.2395 -0.1143 -0.1143 0.1978 0.1978 0.4370 0.4370 1.1915 1.1915 1.2491 1.2491 2.4168 2.4168 2.6342 2.6342 2.7369 2.7369 2.8049 2.8049 3.4962 3.4962 3.5890 3.5890 3.7939 3.7939 3.9461 3.9461 5.3845 5.3845 6.2911 6.2911 6.3442 6.3442 7.1383 7.1383 7.3913 7.3913 8.0589 8.0589 8.8783 8.8783 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 0.0000 0.0000 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 0.2615-0.0000 ( 9243 PWs) bands (ev): -25.8472 -25.8472 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.3641 -10.3617 -10.2601 -10.2570 -9.5694 -9.5492 -9.5231 -9.5102 -9.3367 -9.3327 -9.2938 -9.2841 -9.2635 -9.2537 -9.2409 -9.2331 -9.1620 -9.1537 -9.1262 -9.1147 -8.9326 -8.9262 -8.9023 -8.9010 -8.8798 -8.8780 -8.8587 -8.8496 -7.8370 -7.8339 -7.7527 -7.7512 -6.4571 -6.4569 -6.0783 -6.0768 -0.5907 -0.5493 0.0141 0.0725 0.1494 0.1712 0.6677 0.7125 1.0994 1.1458 1.2172 1.2837 2.2501 2.3560 2.5943 2.6118 2.7371 2.8201 2.8854 2.9355 3.1105 3.2068 3.2950 3.4110 3.7943 3.8145 3.9536 3.9746 5.4586 5.4958 6.1943 6.2530 6.7671 6.8117 7.0662 7.1210 7.6541 7.7092 8.4863 8.4869 8.8653 8.8731 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 0.0000 0.0000 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 0.2615 0.2795 ( 9257 PWs) bands (ev): -25.8457 -25.8457 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3467 -10.3449 -10.2955 -10.2937 -9.5582 -9.5429 -9.5362 -9.5220 -9.3247 -9.3196 -9.3004 -9.2903 -9.2619 -9.2508 -9.2381 -9.2323 -9.1484 -9.1421 -9.1254 -9.1175 -8.9092 -8.9055 -8.9007 -8.8928 -8.8783 -8.8764 -8.8632 -8.8575 -7.8262 -7.8236 -7.7835 -7.7818 -6.3678 -6.3674 -6.1782 -6.1770 -0.5150 -0.4918 -0.1523 -0.1499 0.3059 0.3444 0.6308 0.6406 1.1361 1.1525 1.2193 1.2572 2.4195 2.5069 2.5889 2.6324 2.7091 2.7182 2.7764 2.8224 3.1855 3.1933 3.3068 3.3569 3.8427 3.8579 3.9080 3.9301 5.5568 5.5737 6.1365 6.1470 6.6954 6.7314 7.3056 7.3110 7.8159 7.8531 8.2214 8.2354 8.9262 8.9278 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 0.0000 0.0000 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 = 0.0000-0.5230 0.0000 ( 9242 PWs) bands (ev): -25.8471 -25.8471 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.3301 -10.3301 -10.3185 -10.3185 -9.5712 -9.5712 -9.5159 -9.5159 -9.3485 -9.3485 -9.2772 -9.2772 -9.2742 -9.2742 -9.2343 -9.2343 -9.1400 -9.1400 -9.1239 -9.1239 -8.9205 -8.9205 -8.8963 -8.8963 -8.8755 -8.8755 -8.8508 -8.8508 -7.8166 -7.8166 -7.7838 -7.7838 -6.2290 -6.2290 -6.2211 -6.2211 -0.3479 -0.3479 -0.2945 -0.2945 0.4997 0.4997 0.5777 0.5777 1.0242 1.0242 1.0659 1.0659 2.3313 2.3313 2.4703 2.4703 2.6531 2.6531 2.8532 2.8532 3.0535 3.0535 3.1934 3.1934 3.9315 3.9315 4.1363 4.1363 6.2941 6.2941 6.4153 6.4153 6.5504 6.5504 6.7184 6.7184 8.4419 8.4419 8.4515 8.4515 8.9477 8.9477 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 0.0000 0.0000 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 = 0.0000-0.5230 0.2795 ( 9258 PWs) bands (ev): -25.8456 -25.8456 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3370 -10.3339 -10.3315 -10.3282 -9.5655 -9.5514 -9.5412 -9.5220 -9.3356 -9.3323 -9.3032 -9.2972 -9.2634 -9.2400 -9.2393 -9.2243 -9.1366 -9.1300 -9.1282 -9.1182 -8.9042 -8.9024 -8.8922 -8.8898 -8.8738 -8.8714 -8.8558 -8.8554 -7.8239 -7.8219 -7.8077 -7.8057 -6.2210 -6.2208 -6.2170 -6.2167 -0.5072 -0.4841 -0.4769 -0.4559 0.6389 0.6799 0.6820 0.7013 1.1079 1.1149 1.1363 1.1484 2.4856 2.5216 2.6189 2.6190 2.6875 2.7350 2.7393 2.8080 2.9495 2.9533 3.0425 3.1097 3.8457 3.8610 3.9568 3.9711 5.8214 5.8411 5.8436 5.8692 7.2214 7.2841 7.2964 7.3651 8.4622 8.4630 8.5740 8.5779 8.7766 8.7784 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 0.0000 0.0000 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 0.0768-0.0000 ( 9243 PWs) bands (ev): -25.8472 -25.8472 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.3641 -10.3617 -10.2601 -10.2570 -9.5694 -9.5492 -9.5231 -9.5102 -9.3367 -9.3327 -9.2938 -9.2841 -9.2635 -9.2537 -9.2409 -9.2331 -9.1620 -9.1537 -9.1262 -9.1147 -8.9326 -8.9262 -8.9023 -8.9010 -8.8798 -8.8780 -8.8587 -8.8496 -7.8370 -7.8339 -7.7527 -7.7512 -6.4571 -6.4569 -6.0783 -6.0768 -0.5907 -0.5493 0.0141 0.0725 0.1494 0.1712 0.6677 0.7125 1.0994 1.1458 1.2172 1.2837 2.2501 2.3560 2.5943 2.6118 2.7371 2.8201 2.8854 2.9355 3.1105 3.2068 3.2950 3.4110 3.7943 3.8145 3.9536 3.9746 5.4586 5.4958 6.1943 6.2530 6.7671 6.8117 7.0662 7.1210 7.6541 7.7092 8.4863 8.4869 8.8652 8.8731 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 0.0000 0.0000 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 0.0768 0.2795 ( 9257 PWs) bands (ev): -25.8457 -25.8457 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3467 -10.3449 -10.2955 -10.2937 -9.5582 -9.5429 -9.5362 -9.5220 -9.3247 -9.3196 -9.3004 -9.2903 -9.2619 -9.2508 -9.2381 -9.2323 -9.1484 -9.1421 -9.1254 -9.1175 -8.9092 -8.9055 -8.9007 -8.8928 -8.8783 -8.8764 -8.8632 -8.8575 -7.8262 -7.8236 -7.7835 -7.7818 -6.3678 -6.3674 -6.1782 -6.1770 -0.5150 -0.4918 -0.1523 -0.1499 0.3059 0.3444 0.6308 0.6406 1.1361 1.1525 1.2193 1.2572 2.4195 2.5069 2.5889 2.6324 2.7091 2.7182 2.7764 2.8224 3.1855 3.1933 3.3068 3.3569 3.8427 3.8579 3.9080 3.9301 5.5568 5.5737 6.1365 6.1470 6.6954 6.7314 7.3056 7.3110 7.8159 7.8531 8.2214 8.2354 8.9262 8.9278 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 0.0000 0.0000 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 0.3383-0.0000 ( 9263 PWs) bands (ev): -25.8471 -25.8471 -25.8411 -25.8411 -25.4552 -25.4552 -25.4514 -25.4514 -10.3402 -10.3387 -10.3136 -10.3087 -9.5846 -9.5622 -9.5146 -9.4938 -9.3576 -9.3451 -9.2898 -9.2824 -9.2660 -9.2463 -9.2367 -9.2016 -9.1697 -9.1681 -9.1151 -9.1125 -8.9466 -8.9351 -8.9182 -8.9071 -8.8694 -8.8633 -8.8373 -8.8341 -7.8044 -7.8034 -7.7951 -7.7933 -6.2255 -6.2254 -6.2252 -6.2237 -0.3688 -0.3376 -0.3050 -0.2682 0.4779 0.5112 0.5504 0.5890 0.9497 0.9602 1.1436 1.1593 2.2892 2.3695 2.3948 2.4752 2.6835 2.7342 2.8345 2.8737 3.0161 3.0956 3.1359 3.2334 3.9672 3.9693 4.1022 4.1072 6.2303 6.2524 6.3801 6.4101 6.6002 6.6316 6.6551 6.6805 7.9261 7.9430 8.4604 8.4648 9.0870 9.0883 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 0.0000 0.0000 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 0.3383 0.2795 ( 9246 PWs) bands (ev): -25.8456 -25.8456 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3414 -10.3412 -10.3283 -10.3251 -9.5661 -9.5560 -9.5212 -9.5099 -9.3359 -9.3248 -9.2972 -9.2956 -9.2653 -9.2475 -9.2397 -9.2292 -9.1522 -9.1504 -9.1107 -9.1084 -8.9298 -8.9257 -8.9056 -8.8996 -8.8658 -8.8590 -8.8399 -8.8366 -7.8170 -7.8167 -7.8114 -7.8102 -6.2194 -6.2190 -6.2185 -6.2181 -0.5072 -0.4952 -0.4631 -0.4527 0.6264 0.6639 0.6724 0.6934 1.0848 1.0905 1.1774 1.1803 2.4978 2.5243 2.5995 2.6290 2.7204 2.7383 2.7813 2.7861 2.9285 2.9992 3.0379 3.0929 3.8668 3.8686 3.9468 3.9519 5.7864 5.7884 5.8646 5.8777 7.2469 7.2587 7.3301 7.3306 8.1228 8.1290 8.1855 8.1857 9.1195 9.2287 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 0.0000 0.0000 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 = 0.2500-0.4463 0.0000 ( 9231 PWs) bands (ev): -25.8470 -25.8470 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.4269 -10.4253 -10.2719 -10.2668 -9.5740 -9.5545 -9.5302 -9.4998 -9.3577 -9.3236 -9.3036 -9.2926 -9.2714 -9.2657 -9.2319 -9.2119 -9.1493 -9.1406 -9.1238 -9.1105 -8.9268 -8.9201 -8.9134 -8.9024 -8.8645 -8.8565 -8.8308 -8.8202 -7.7798 -7.7751 -7.7313 -7.7295 -6.4615 -6.4610 -6.0575 -6.0567 -0.6154 -0.5750 -0.0348 0.0195 0.2069 0.2326 0.5386 0.5694 0.9329 0.9885 1.1643 1.2222 2.3010 2.4046 2.7033 2.7371 2.7663 2.7866 2.8432 2.9118 3.0758 3.1404 3.3785 3.4919 3.7776 3.7936 4.0971 4.1179 5.3663 5.3825 6.1334 6.1795 6.8471 6.8627 7.2565 7.2818 8.4708 8.4954 8.7650 8.7682 8.8023 8.8117 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 0.0000 0.0000 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 = 0.2500-0.4463 0.2795 ( 9228 PWs) bands (ev): -25.8455 -25.8455 -25.8426 -25.8426 -25.4541 -25.4541 -25.4523 -25.4523 -10.3983 -10.3969 -10.3220 -10.3188 -9.5606 -9.5517 -9.5260 -9.5099 -9.3376 -9.3257 -9.3015 -9.2919 -9.2673 -9.2540 -9.2430 -9.2289 -9.1399 -9.1363 -9.1165 -9.1104 -8.9173 -8.9149 -8.9036 -8.8972 -8.8569 -8.8477 -8.8307 -8.8230 -7.7749 -7.7713 -7.7500 -7.7478 -6.3694 -6.3689 -6.1667 -6.1660 -0.5208 -0.4990 -0.1200 -0.1193 0.2563 0.2874 0.5153 0.5290 1.0075 1.0524 1.0843 1.1420 2.4819 2.5645 2.6257 2.6714 2.7601 2.7815 2.8549 2.8765 3.1442 3.1574 3.2907 3.3646 3.8240 3.8382 3.9720 3.9904 5.5111 5.5157 6.1799 6.1924 6.7365 6.7600 7.3766 7.3905 8.3426 8.3609 8.5499 8.5554 8.8454 8.8479 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 0.0000 0.0000 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 = 0.2500-0.1848-0.0000 ( 9240 PWs) bands (ev): -25.8471 -25.8471 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.4266 -10.4242 -10.2452 -10.2419 -9.5645 -9.5331 -9.5310 -9.5158 -9.3398 -9.3224 -9.2996 -9.2821 -9.2681 -9.2602 -9.2419 -9.2368 -9.1523 -9.1386 -9.1353 -9.1076 -8.9254 -8.9238 -8.8975 -8.8903 -8.8752 -8.8708 -8.8503 -8.8279 -7.7996 -7.7994 -7.6918 -7.6918 -6.5823 -6.5819 -6.0276 -6.0255 -0.4665 -0.4618 -0.4154 -0.4088 0.4767 0.4784 0.5578 0.5689 0.9869 1.0803 1.2243 1.3341 2.5172 2.5630 2.7403 2.7588 2.7641 2.7783 2.8646 2.8722 3.3690 3.3729 3.5537 3.5954 3.7175 3.7431 3.8900 3.9182 4.9122 4.9195 5.9795 5.9980 6.7562 6.7795 7.6666 7.6968 7.7345 7.7617 8.4334 8.4352 9.0102 9.0314 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 0.0000 0.0000 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 = 0.2500-0.1848 0.2795 ( 9250 PWs) bands (ev): -25.8456 -25.8456 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3921 -10.3897 -10.3028 -10.3001 -9.5551 -9.5376 -9.5303 -9.5225 -9.3239 -9.3161 -9.3026 -9.2969 -9.2597 -9.2520 -9.2414 -9.2406 -9.1400 -9.1320 -9.1282 -9.1141 -8.9102 -8.9089 -8.8969 -8.8924 -8.8663 -8.8602 -8.8509 -8.8355 -7.7745 -7.7744 -7.7207 -7.7207 -6.4633 -6.4629 -6.1862 -6.1846 -0.2434 -0.2421 -0.1477 -0.1367 0.2198 0.2207 0.3697 0.3768 0.9986 1.0292 1.1041 1.1592 2.4470 2.4816 2.6583 2.6630 2.7938 2.7946 2.8526 2.8590 3.4526 3.4571 3.6007 3.6236 3.7666 3.7748 3.9531 3.9652 5.3781 5.3884 6.3201 6.3298 6.3557 6.3643 7.1953 7.2013 7.9496 7.9566 8.2326 8.2347 8.8399 8.8434 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 0.0000 0.0000 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 =-0.5000-0.1535 0.0000 ( 9242 PWs) bands (ev): -25.8471 -25.8471 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.3301 -10.3301 -10.3185 -10.3185 -9.5712 -9.5712 -9.5159 -9.5159 -9.3485 -9.3485 -9.2772 -9.2772 -9.2742 -9.2742 -9.2343 -9.2343 -9.1400 -9.1400 -9.1239 -9.1239 -8.9205 -8.9205 -8.8963 -8.8963 -8.8755 -8.8755 -8.8508 -8.8508 -7.8166 -7.8166 -7.7838 -7.7838 -6.2290 -6.2290 -6.2211 -6.2211 -0.3479 -0.3479 -0.2945 -0.2945 0.4997 0.4997 0.5777 0.5777 1.0242 1.0242 1.0659 1.0659 2.3313 2.3313 2.4703 2.4703 2.6531 2.6531 2.8532 2.8532 3.0535 3.0535 3.1934 3.1934 3.9315 3.9315 4.1363 4.1363 6.2941 6.2941 6.4153 6.4153 6.5504 6.5504 6.7184 6.7184 8.4419 8.4419 8.4515 8.4515 8.9477 8.9477 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 0.0000 0.0000 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 =-0.5000-0.1535 0.2795 ( 9258 PWs) bands (ev): -25.8456 -25.8456 -25.8426 -25.8426 -25.4542 -25.4542 -25.4523 -25.4523 -10.3370 -10.3339 -10.3315 -10.3282 -9.5655 -9.5514 -9.5412 -9.5220 -9.3356 -9.3323 -9.3032 -9.2972 -9.2634 -9.2400 -9.2393 -9.2243 -9.1366 -9.1300 -9.1282 -9.1182 -8.9042 -8.9024 -8.8922 -8.8898 -8.8738 -8.8714 -8.8558 -8.8554 -7.8239 -7.8219 -7.8077 -7.8057 -6.2210 -6.2208 -6.2170 -6.2167 -0.5072 -0.4841 -0.4769 -0.4559 0.6389 0.6799 0.6820 0.7013 1.1079 1.1149 1.1363 1.1484 2.4856 2.5216 2.6189 2.6190 2.6875 2.7350 2.7393 2.8080 2.9495 2.9533 3.0425 3.1097 3.8457 3.8610 3.9568 3.9711 5.8214 5.8411 5.8436 5.8692 7.2214 7.2841 7.2964 7.3651 8.4622 8.4630 8.5740 8.5779 8.7766 8.7785 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 0.0000 0.0000 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 0.1080 0.0000 ( 9231 PWs) bands (ev): -25.8470 -25.8470 -25.8411 -25.8411 -25.4551 -25.4551 -25.4514 -25.4514 -10.4269 -10.4253 -10.2719 -10.2668 -9.5740 -9.5545 -9.5302 -9.4998 -9.3577 -9.3236 -9.3036 -9.2926 -9.2714 -9.2657 -9.2319 -9.2119 -9.1493 -9.1406 -9.1238 -9.1105 -8.9268 -8.9201 -8.9134 -8.9024 -8.8645 -8.8565 -8.8308 -8.8202 -7.7798 -7.7751 -7.7313 -7.7295 -6.4615 -6.4610 -6.0575 -6.0567 -0.6154 -0.5750 -0.0348 0.0195 0.2069 0.2326 0.5386 0.5694 0.9329 0.9885 1.1643 1.2222 2.3010 2.4046 2.7033 2.7371 2.7663 2.7866 2.8432 2.9118 3.0758 3.1404 3.3785 3.4919 3.7776 3.7936 4.0971 4.1179 5.3663 5.3825 6.1334 6.1795 6.8471 6.8627 7.2565 7.2818 8.4708 8.4954 8.7651 8.7683 8.8023 8.8117 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 0.0000 0.0000 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 0.1080 0.2795 ( 9228 PWs) bands (ev): -25.8455 -25.8455 -25.8426 -25.8426 -25.4541 -25.4541 -25.4523 -25.4523 -10.3983 -10.3969 -10.3220 -10.3188 -9.5606 -9.5517 -9.5260 -9.5099 -9.3376 -9.3257 -9.3015 -9.2919 -9.2673 -9.2540 -9.2430 -9.2289 -9.1399 -9.1363 -9.1165 -9.1104 -8.9173 -8.9149 -8.9036 -8.8972 -8.8569 -8.8477 -8.8307 -8.8230 -7.7749 -7.7713 -7.7500 -7.7478 -6.3694 -6.3689 -6.1667 -6.1660 -0.5208 -0.4990 -0.1200 -0.1193 0.2563 0.2874 0.5153 0.5290 1.0075 1.0524 1.0843 1.1420 2.4819 2.5645 2.6257 2.6714 2.7601 2.7815 2.8549 2.8765 3.1442 3.1574 3.2907 3.3646 3.8240 3.8382 3.9720 3.9904 5.5111 5.5157 6.1799 6.1924 6.7365 6.7600 7.3766 7.3905 8.3426 8.3609 8.5499 8.5554 8.8454 8.8479 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 0.0000 0.0000 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 =-0.5000-0.6765 0.0000 ( 9150 PWs) bands (ev): -25.8469 -25.8469 -25.8410 -25.8410 -25.4550 -25.4550 -25.4513 -25.4513 -10.4827 -10.4827 -10.2531 -10.2531 -9.5627 -9.5627 -9.5283 -9.5283 -9.3400 -9.3400 -9.2966 -9.2966 -9.2739 -9.2739 -9.2075 -9.2075 -9.1412 -9.1412 -9.1179 -9.1179 -8.9178 -8.9178 -8.9076 -8.9076 -8.8456 -8.8456 -8.8143 -8.8143 -7.7161 -7.7161 -7.6901 -7.6901 -6.5944 -6.5944 -6.0024 -6.0024 -0.4781 -0.4781 -0.4268 -0.4268 0.4113 0.4113 0.5192 0.5192 0.9094 0.9094 1.1722 1.1722 2.6132 2.6132 2.6908 2.6908 2.8490 2.8490 2.9099 2.9099 3.3536 3.3536 3.6134 3.6134 3.7935 3.7935 4.0106 4.0106 4.8628 4.8628 5.8639 5.8639 6.8374 6.8374 7.6472 7.6472 8.5320 8.5320 8.7095 8.7095 9.0505 9.0505 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 0.0000 0.0000 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 =-0.5000-0.6765 0.2795 ( 9218 PWs) bands (ev): -25.8455 -25.8455 -25.8426 -25.8426 -25.4541 -25.4541 -25.4523 -25.4523 -10.4395 -10.4395 -10.3273 -10.3273 -9.5443 -9.5443 -9.5270 -9.5270 -9.3165 -9.3165 -9.2919 -9.2919 -9.2811 -9.2811 -9.2359 -9.2359 -9.1300 -9.1300 -9.1186 -9.1186 -8.9112 -8.9112 -8.9039 -8.9039 -8.8327 -8.8327 -8.8159 -8.8159 -7.7108 -7.7108 -7.6979 -7.6979 -6.4678 -6.4678 -6.1718 -6.1718 -0.2452 -0.2452 -0.1575 -0.1575 0.2395 0.2395 0.2958 0.2958 0.8742 0.8742 0.9896 0.9896 2.5191 2.5191 2.6707 2.6707 2.8648 2.8648 2.9026 2.9026 3.4294 3.4294 3.6214 3.6214 3.7552 3.7552 3.9985 3.9985 5.3922 5.3922 6.3390 6.3390 6.3827 6.3827 7.2471 7.2471 8.3484 8.3484 8.4245 8.4246 9.1022 9.1023 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 0.0000 0.0000 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 4.5901 ev ! total energy = -360.61966838 Ry Harris-Foulkes estimate = -360.61966836 Ry estimated scf accuracy < 3.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -96.21834795 Ry hartree contribution = 71.58065995 Ry xc contribution = -83.84212887 Ry ewald contribution = -252.13985151 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file K2Se3.save init_run : 11.54s CPU 28.59s WALL ( 1 calls) electrons : 202.18s CPU 207.48s WALL ( 1 calls) Called by init_run: wfcinit : 6.13s CPU 7.19s WALL ( 1 calls) potinit : 0.77s CPU 2.92s WALL ( 1 calls) Called by electrons: c_bands : 169.81s CPU 172.32s WALL ( 11 calls) sum_band : 25.84s CPU 26.73s WALL ( 11 calls) v_of_rho : 0.44s CPU 1.91s WALL ( 11 calls) v_h : 0.01s CPU 0.03s WALL ( 11 calls) v_xc : 0.42s CPU 1.28s WALL ( 11 calls) newd : 5.65s CPU 6.14s WALL ( 11 calls) mix_rho : 0.70s CPU 1.51s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.38s WALL ( 460 calls) cegterg : 163.80s CPU 165.99s WALL ( 220 calls) Called by sum_band: sum_band:bec : 2.15s CPU 2.16s WALL ( 220 calls) addusdens : 2.13s CPU 2.13s WALL ( 11 calls) Called by *egterg: h_psi : 88.94s CPU 89.90s WALL ( 1055 calls) s_psi : 9.97s CPU 10.11s WALL ( 1055 calls) g_psi : 0.17s CPU 0.27s WALL ( 815 calls) cdiaghg : 41.96s CPU 42.25s WALL ( 1015 calls) cegterg:over : 11.54s CPU 11.36s WALL ( 815 calls) cegterg:upda : 3.96s CPU 4.16s WALL ( 815 calls) cegterg:last : 2.06s CPU 2.11s WALL ( 220 calls) Called by h_psi: h_psi:vloc : 67.92s CPU 68.54s WALL ( 1055 calls) h_psi:vnl : 20.81s CPU 21.08s WALL ( 1055 calls) add_vuspsi : 8.33s CPU 8.66s WALL ( 1055 calls) General routines calbec : 17.28s CPU 17.22s WALL ( 1275 calls) fft : 0.94s CPU 2.64s WALL ( 335 calls) ffts : 0.06s CPU 0.06s WALL ( 88 calls) fftw : 77.35s CPU 77.79s WALL ( 228272 calls) interpolate : 0.19s CPU 0.23s WALL ( 88 calls) Parallel routines fft_scatter : 46.92s CPU 45.95s WALL ( 228695 calls) PWSCF : 3m44.67s CPU 4m40.00s WALL This run was terminated on: 23:54:58 3Jun2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=