Program PWSCF v.5.1.1 starts on 19Jun2016 at 17:41:46 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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 63 43 13 2453 1392 239 Max 64 44 14 2459 1417 243 Sum 3069 2103 649 117905 67547 11575 bravais-lattice index = 14 lattice parameter (alat) = 12.6067 a.u. unit-cell volume = 1505.9010 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 48.0000 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)= 12.606652 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.253312 celldm(5)= -0.253312 celldm(6)= -0.493376 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.493376 0.869816 0.000000 ) a(3) = ( -0.253312 -0.434908 0.864111 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.567218 0.578629 ) b(2) = ( 0.000000 1.149668 0.578629 ) b(3) = ( 0.000000 0.000000 1.157259 ) PseudoPot. # 1 for Sn read from file: /home/autes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 PseudoPot. # 3 for Se read from file: /home/autes/Pseudo/Se_MT_PBE.UPF MD5 check sum: 8b5aa0a73ac3f20b8f2ba32420215307 Pseudo is Norm-conserving, Zval = 6.0 Generated using "atomic" code by A. Dal Corso (espresso distribution) Using radial grid of 1211 points, 3 beta functions with: l(1) = 0 l(2) = 1 l(3) = 1 atomic species valence mass pseudopotential Sn 14.00 118.71000 Sn( 1.00) K 9.00 39.09830 K( 1.00) Se 6.00 78.96000 Se( 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 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2533122 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4349082 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_s (m) there are 4 classes and 2 irreducible representations the character table: E -E s -s G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E s -s 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 s 2 -E -1 -s -2 Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2893147), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5786294), wk = 0.0156250 k( 4) = ( 0.0000000 0.2874170 0.1446573), wk = 0.0625000 k( 5) = ( 0.0000000 0.2874170 0.4339720), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5748340 -0.2893147), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5748340 -0.0000000), wk = 0.0312500 k( 8) = ( 0.2500000 0.1418046 0.1446573), wk = 0.0625000 k( 9) = ( 0.2500000 0.1418046 0.4339720), wk = 0.0625000 k( 10) = ( 0.2500000 0.4292216 0.2893147), wk = 0.0625000 k( 11) = ( 0.2500000 0.4292216 0.5786294), wk = 0.0312500 k( 12) = ( 0.2500000 0.4292216 0.0000000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.4330294 -0.1446573), wk = 0.0625000 k( 14) = ( 0.2500000 -0.4330294 -0.7232867), wk = 0.0625000 k( 15) = ( 0.2500000 -0.1456124 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.1456124 0.2893147), wk = 0.0625000 k( 17) = ( 0.2500000 -0.1456124 -0.5786294), wk = 0.0312500 k( 18) = ( -0.5000000 -0.2836091 -0.2893147), wk = 0.0312500 k( 19) = ( -0.5000000 -0.2836091 -0.0000000), wk = 0.0312500 k( 20) = ( -0.5000000 0.0038079 -0.1446573), wk = 0.0625000 k( 21) = ( -0.5000000 0.0038079 -0.7232867), wk = 0.0625000 k( 22) = ( -0.5000000 -0.8584431 -0.5786294), wk = 0.0156250 k( 23) = ( -0.5000000 -0.8584431 -0.2893147), wk = 0.0312500 k( 24) = ( -0.5000000 -0.8584431 -1.1572587), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 7) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 8) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 9) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0625000 k( 10) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 11) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 12) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 15) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0312500 k( 19) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 20) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0625000 k( 21) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0625000 k( 22) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0156250 k( 23) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 117905 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 67547 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 364, 84) NL pseudopotentials 0.46 Mb ( 182, 164) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 2457) G-vector shells 0.01 Mb ( 1102) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 364, 336) Each subspace H/S matrix 1.72 Mb ( 336, 336) Each matrix 0.42 Mb ( 164, 2, 84) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 69.95985, renormalised to 70.00000 Starting wfc are 100 randomized atomic wfcs total cpu time spent up to now is 43.9 secs per-process dynamical memory: 61.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.95E-04, avg # of iterations = 3.6 total cpu time spent up to now is 87.0 secs total energy = -519.32585734 Ry Harris-Foulkes estimate = -519.41904576 Ry estimated scf accuracy < 0.25144223 Ry iteration # 2 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.59E-04, avg # of iterations = 2.5 total cpu time spent up to now is 105.6 secs total energy = -519.34288359 Ry Harris-Foulkes estimate = -519.35218227 Ry estimated scf accuracy < 0.03464814 Ry iteration # 3 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.95E-05, avg # of iterations = 5.2 total cpu time spent up to now is 129.6 secs total energy = -519.34612369 Ry Harris-Foulkes estimate = -519.34626478 Ry estimated scf accuracy < 0.00616054 Ry iteration # 4 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.80E-06, avg # of iterations = 3.5 total cpu time spent up to now is 148.2 secs total energy = -519.34658988 Ry Harris-Foulkes estimate = -519.34642872 Ry estimated scf accuracy < 0.00103849 Ry iteration # 5 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.48E-06, avg # of iterations = 4.5 total cpu time spent up to now is 169.8 secs total energy = -519.34664292 Ry Harris-Foulkes estimate = -519.34666537 Ry estimated scf accuracy < 0.00005234 Ry iteration # 6 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 190.8 secs total energy = -519.34665885 Ry Harris-Foulkes estimate = -519.34665715 Ry estimated scf accuracy < 0.00000417 Ry iteration # 7 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.95E-09, avg # of iterations = 2.8 total cpu time spent up to now is 211.1 secs total energy = -519.34665930 Ry Harris-Foulkes estimate = -519.34665983 Ry estimated scf accuracy < 0.00000178 Ry iteration # 8 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.54E-09, avg # of iterations = 2.3 total cpu time spent up to now is 229.9 secs total energy = -519.34665973 Ry Harris-Foulkes estimate = -519.34665974 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.86E-10, avg # of iterations = 3.0 total cpu time spent up to now is 250.2 secs total energy = -519.34665978 Ry Harris-Foulkes estimate = -519.34665979 Ry estimated scf accuracy < 0.00000004 Ry iteration # 10 ecut= 48.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 5.41E-11, avg # of iterations = 2.0 total cpu time spent up to now is 268.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8397 PWs) bands (ev): -23.9389 -23.9389 -23.8603 -23.8603 -15.4778 -15.4778 -15.4687 -15.4687 -15.4539 -15.4539 -15.4466 -15.4466 -14.4923 -14.4923 -14.4688 -14.4688 -14.4290 -14.4290 -14.4021 -14.4021 -14.4004 -14.4004 -14.3921 -14.3921 -7.9067 -7.9067 -7.5738 -7.5738 -7.4001 -7.4001 -7.3619 -7.3619 -7.3359 -7.3359 -7.2547 -7.2547 -7.1317 -7.1317 -6.1720 -6.1720 -5.7835 -5.7835 -5.7729 -5.7729 -0.6923 -0.6923 0.0202 0.0202 1.4207 1.4207 2.5015 2.5015 2.6014 2.6014 2.8571 2.8571 2.9099 2.9099 4.5531 4.5531 4.7060 4.7060 4.8554 4.8554 5.1705 5.1705 5.3320 5.3320 6.9731 6.9731 8.5330 8.5330 9.9553 9.9553 10.0557 10.0557 10.1333 10.1333 10.2128 10.2129 10.9480 10.9481 11.3055 11.3055 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 0.0000 0.0000 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 0.2893 ( 8454 PWs) bands (ev): -23.9389 -23.9388 -23.8604 -23.8604 -15.4778 -15.4778 -15.4686 -15.4686 -15.4540 -15.4540 -15.4464 -15.4464 -14.4921 -14.4921 -14.4688 -14.4688 -14.4287 -14.4286 -14.4022 -14.4022 -14.4005 -14.4005 -14.3921 -14.3921 -7.9171 -7.9136 -7.6810 -7.6700 -7.4442 -7.4349 -7.4014 -7.3957 -7.2525 -7.2523 -7.1810 -7.1459 -7.0487 -7.0138 -6.1554 -6.1553 -5.9184 -5.9176 -5.7801 -5.7778 -0.7631 -0.7628 -0.0815 -0.0813 1.6656 1.6663 2.4798 2.4856 2.9328 2.9339 2.9541 2.9563 3.3518 3.3519 4.3613 4.3860 4.5738 4.5746 4.6349 4.6420 4.6967 4.7233 5.2929 5.2945 7.4902 7.4921 8.1171 8.1217 9.0378 9.0526 10.1579 10.1615 10.2949 10.3296 10.5569 10.5654 10.7905 10.8438 10.9700 11.0810 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 0.0000 0.0000 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 0.0000-0.5786 ( 8440 PWs) bands (ev): -23.9387 -23.9387 -23.8604 -23.8604 -15.4778 -15.4778 -15.4685 -15.4685 -15.4540 -15.4540 -15.4463 -15.4463 -14.4920 -14.4920 -14.4688 -14.4688 -14.4283 -14.4283 -14.4022 -14.4022 -14.4006 -14.4006 -14.3921 -14.3921 -7.9237 -7.9237 -7.7496 -7.7496 -7.4416 -7.4416 -7.3975 -7.3975 -7.2489 -7.2489 -7.1541 -7.1541 -6.8270 -6.8270 -6.1226 -6.1226 -6.1187 -6.1187 -5.7802 -5.7802 -0.8269 -0.8269 -0.1485 -0.1485 1.9964 1.9964 2.4241 2.4241 3.0046 3.0046 3.5356 3.5356 3.6076 3.6076 4.0323 4.0323 4.3180 4.3180 4.3617 4.3617 4.7420 4.7420 5.2240 5.2240 7.6884 7.6884 7.8974 7.8974 8.5734 8.5734 9.8099 9.8099 10.0905 10.0905 10.4899 10.4899 10.6593 10.6593 10.9697 10.9697 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 0.4225 0.4225 0.0000 0.0000 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 0.2874 0.1447 ( 8437 PWs) bands (ev): -23.9275 -23.9275 -23.8719 -23.8719 -15.4768 -15.4768 -15.4705 -15.4705 -15.4502 -15.4502 -15.4451 -15.4451 -14.4869 -14.4869 -14.4542 -14.4542 -14.4371 -14.4371 -14.4089 -14.4088 -14.4026 -14.4026 -14.3999 -14.3999 -7.8280 -7.8230 -7.6168 -7.6007 -7.4252 -7.4175 -7.4136 -7.4016 -7.2864 -7.2850 -7.2793 -7.2583 -7.0216 -7.0024 -6.2936 -6.2931 -5.8400 -5.8396 -5.8257 -5.8244 -0.7491 -0.7490 -0.0721 -0.0719 1.9334 1.9344 2.4064 2.4071 2.5721 2.5726 3.5500 3.5533 3.6454 3.6503 3.8388 3.8419 4.4091 4.4140 4.6531 4.6552 4.9091 4.9141 5.0906 5.0910 7.7024 7.7054 7.9903 7.9926 9.5413 9.5503 9.7665 9.7772 10.0407 10.0475 10.5267 10.5328 10.7388 10.7393 11.0455 11.0511 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 0.2070 0.1729 0.0000 0.0000 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 0.2874 0.4340 ( 8468 PWs) bands (ev): -23.9274 -23.9274 -23.8720 -23.8720 -15.4768 -15.4768 -15.4704 -15.4703 -15.4503 -15.4503 -15.4449 -15.4449 -14.4868 -14.4868 -14.4541 -14.4541 -14.4369 -14.4368 -14.4088 -14.4088 -14.4028 -14.4028 -14.3999 -14.3998 -7.8401 -7.8347 -7.6786 -7.6707 -7.4413 -7.4342 -7.4204 -7.4112 -7.2783 -7.2771 -7.2572 -7.2465 -6.8186 -6.8112 -6.2808 -6.2779 -5.9998 -5.9986 -5.8385 -5.8371 -0.6997 -0.6994 -0.2296 -0.2294 2.0150 2.0165 2.4659 2.4676 2.8997 2.9014 3.6534 3.6563 3.8828 3.8882 4.0023 4.0074 4.3035 4.3061 4.5677 4.5725 4.7010 4.7114 4.9767 4.9823 7.2088 7.2109 8.2314 8.2326 9.0619 9.0745 9.4264 9.4468 9.7053 9.7321 10.3832 10.3905 10.7125 10.7547 10.8547 10.8912 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 0.0000 0.0000 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 = 0.0000-0.5748-0.2893 ( 8460 PWs) bands (ev): -23.8999 -23.8999 -23.8999 -23.8999 -15.4739 -15.4739 -15.4739 -15.4739 -15.4451 -15.4451 -15.4451 -15.4451 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4075 -14.4075 -14.4075 -14.4075 -7.6717 -7.6717 -7.6552 -7.6552 -7.4369 -7.4369 -7.4125 -7.4125 -7.3478 -7.3478 -7.3458 -7.3458 -6.6190 -6.6190 -6.6136 -6.6136 -5.8927 -5.8927 -5.8919 -5.8919 -0.4531 -0.4531 -0.4530 -0.4530 2.2523 2.2523 2.2534 2.2534 3.3684 3.3684 3.3726 3.3726 4.0478 4.0478 4.0500 4.0500 4.3420 4.3420 4.3437 4.3437 4.8363 4.8363 4.8409 4.8409 7.4988 7.4988 7.5005 7.5005 9.4154 9.4154 9.4192 9.4192 9.9018 9.9018 9.9020 9.9020 11.0827 11.0827 11.0895 11.0895 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 k = 0.0000-0.5748-0.0000 ( 8467 PWs) bands (ev): -23.8999 -23.8999 -23.8998 -23.8998 -15.4740 -15.4740 -15.4738 -15.4738 -15.4452 -15.4452 -15.4451 -15.4450 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4076 -14.4076 -14.4073 -14.4073 -7.6762 -7.6636 -7.6616 -7.6551 -7.4456 -7.4337 -7.4302 -7.4115 -7.3601 -7.3545 -7.3221 -7.3175 -6.6691 -6.6615 -6.5675 -6.5675 -5.9012 -5.8987 -5.8902 -5.8891 -0.5893 -0.5893 -0.2884 -0.2883 2.2425 2.2431 2.2838 2.2854 3.0546 3.0568 3.4199 3.4237 4.0371 4.0391 4.1236 4.1298 4.2946 4.2983 4.6338 4.6339 4.7385 4.7419 4.9104 4.9233 7.2259 7.2287 7.9358 7.9367 9.0942 9.0944 9.2982 9.3008 9.7014 9.7026 10.3626 10.3688 10.4325 10.4352 11.2870 11.2892 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 0.0000 0.0000 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 0.1418 0.1447 ( 8437 PWs) bands (ev): -23.9275 -23.9275 -23.8719 -23.8719 -15.4768 -15.4768 -15.4705 -15.4705 -15.4502 -15.4502 -15.4451 -15.4451 -14.4869 -14.4869 -14.4542 -14.4542 -14.4371 -14.4371 -14.4089 -14.4088 -14.4026 -14.4026 -14.3999 -14.3999 -7.8280 -7.8230 -7.6168 -7.6007 -7.4252 -7.4175 -7.4136 -7.4016 -7.2864 -7.2850 -7.2793 -7.2583 -7.0216 -7.0024 -6.2936 -6.2931 -5.8400 -5.8396 -5.8257 -5.8244 -0.7491 -0.7490 -0.0721 -0.0719 1.9334 1.9344 2.4064 2.4071 2.5721 2.5726 3.5500 3.5533 3.6454 3.6503 3.8388 3.8419 4.4091 4.4140 4.6531 4.6552 4.9091 4.9141 5.0906 5.0910 7.7024 7.7054 7.9903 7.9926 9.5413 9.5503 9.7665 9.7772 10.0407 10.0475 10.5267 10.5328 10.7388 10.7392 11.0453 11.0511 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 0.2070 0.1729 0.0000 0.0000 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 0.1418 0.4340 ( 8468 PWs) bands (ev): -23.9274 -23.9274 -23.8720 -23.8720 -15.4768 -15.4768 -15.4704 -15.4703 -15.4503 -15.4503 -15.4449 -15.4449 -14.4868 -14.4868 -14.4541 -14.4541 -14.4369 -14.4368 -14.4088 -14.4088 -14.4028 -14.4028 -14.3999 -14.3998 -7.8401 -7.8347 -7.6786 -7.6707 -7.4413 -7.4342 -7.4204 -7.4112 -7.2783 -7.2771 -7.2572 -7.2465 -6.8186 -6.8112 -6.2808 -6.2779 -5.9998 -5.9986 -5.8385 -5.8371 -0.6997 -0.6994 -0.2296 -0.2294 2.0150 2.0165 2.4659 2.4676 2.8997 2.9014 3.6534 3.6563 3.8828 3.8882 4.0023 4.0074 4.3035 4.3061 4.5677 4.5725 4.7010 4.7114 4.9767 4.9823 7.2088 7.2109 8.2314 8.2326 9.0619 9.0745 9.4264 9.4468 9.7053 9.7321 10.3832 10.3905 10.7126 10.7547 10.8547 10.8912 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 0.0000 0.0000 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 0.4292 0.2893 ( 8467 PWs) bands (ev): -23.8999 -23.8999 -23.8998 -23.8998 -15.4740 -15.4740 -15.4738 -15.4738 -15.4452 -15.4452 -15.4451 -15.4450 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4076 -14.4076 -14.4073 -14.4073 -7.6762 -7.6636 -7.6616 -7.6551 -7.4456 -7.4337 -7.4302 -7.4115 -7.3601 -7.3545 -7.3221 -7.3175 -6.6691 -6.6615 -6.5675 -6.5675 -5.9012 -5.8987 -5.8902 -5.8891 -0.5893 -0.5893 -0.2884 -0.2883 2.2425 2.2431 2.2838 2.2854 3.0546 3.0568 3.4199 3.4237 4.0371 4.0391 4.1236 4.1298 4.2946 4.2983 4.6338 4.6339 4.7385 4.7419 4.9104 4.9233 7.2259 7.2287 7.9358 7.9367 9.0942 9.0944 9.2982 9.3008 9.7014 9.7026 10.3626 10.3688 10.4325 10.4352 11.2869 11.2892 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 0.0000 0.0000 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 0.4292 0.5786 ( 8460 PWs) bands (ev): -23.8999 -23.8999 -23.8999 -23.8999 -15.4739 -15.4739 -15.4739 -15.4739 -15.4451 -15.4451 -15.4451 -15.4451 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4075 -14.4075 -14.4075 -14.4075 -7.6672 -7.6672 -7.6672 -7.6672 -7.4562 -7.4562 -7.4562 -7.4562 -7.3301 -7.3301 -7.3301 -7.3301 -6.5513 -6.5513 -6.5513 -6.5513 -5.9428 -5.9428 -5.9428 -5.9428 -0.4209 -0.4209 -0.4209 -0.4209 2.2335 2.2335 2.2335 2.2335 3.1092 3.1092 3.1092 3.1092 4.2839 4.2839 4.2839 4.2839 4.5257 4.5257 4.5257 4.5257 4.7055 4.7055 4.7055 4.7055 7.6902 7.6902 7.6902 7.6902 8.8775 8.8775 8.8775 8.8775 10.2261 10.2261 10.2261 10.2261 10.3672 10.3672 10.3672 10.3672 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 0.3902 0.3902 0.3902 0.3902 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 0.4292 0.0000 ( 8450 PWs) bands (ev): -23.9000 -23.9000 -23.8997 -23.8997 -15.4740 -15.4740 -15.4738 -15.4738 -15.4453 -15.4453 -15.4450 -15.4450 -14.4650 -14.4650 -14.4648 -14.4648 -14.4249 -14.4249 -14.4249 -14.4249 -14.4077 -14.4077 -14.4072 -14.4072 -7.6705 -7.6705 -7.6549 -7.6549 -7.4234 -7.4234 -7.3955 -7.3955 -7.3737 -7.3737 -7.2930 -7.2930 -6.7715 -6.7715 -6.5870 -6.5870 -5.8622 -5.8622 -5.8513 -5.8513 -0.7296 -0.7296 -0.1275 -0.1275 2.3358 2.3358 2.3392 2.3392 2.7821 2.7821 3.3772 3.3772 3.8682 3.8682 4.2051 4.2051 4.3416 4.3416 4.7370 4.7370 4.8837 4.8837 5.0216 5.0216 6.9065 6.9065 8.4457 8.4457 9.1554 9.1554 9.3516 9.3516 9.4351 9.4351 10.1951 10.1951 10.2902 10.2902 11.0654 11.0655 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 0.0000 0.0000 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 = 0.2500-0.4330-0.1447 ( 8468 PWs) bands (ev): -23.9274 -23.9274 -23.8720 -23.8720 -15.4768 -15.4768 -15.4704 -15.4703 -15.4503 -15.4503 -15.4449 -15.4449 -14.4868 -14.4868 -14.4541 -14.4541 -14.4369 -14.4368 -14.4088 -14.4088 -14.4028 -14.4028 -14.3999 -14.3998 -7.8401 -7.8347 -7.6786 -7.6707 -7.4413 -7.4342 -7.4204 -7.4112 -7.2783 -7.2771 -7.2572 -7.2465 -6.8186 -6.8112 -6.2808 -6.2779 -5.9998 -5.9986 -5.8385 -5.8371 -0.6997 -0.6994 -0.2296 -0.2294 2.0150 2.0165 2.4659 2.4676 2.8997 2.9014 3.6534 3.6563 3.8828 3.8882 4.0023 4.0074 4.3035 4.3061 4.5677 4.5725 4.7010 4.7114 4.9767 4.9823 7.2088 7.2109 8.2314 8.2326 9.0619 9.0745 9.4264 9.4468 9.7053 9.7321 10.3832 10.3905 10.7126 10.7548 10.8547 10.8911 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 0.0000 0.0000 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 = 0.2500-0.4330-0.7233 ( 8450 PWs) bands (ev): -23.9273 -23.9273 -23.8721 -23.8721 -15.4769 -15.4769 -15.4702 -15.4702 -15.4504 -15.4504 -15.4447 -15.4447 -14.4867 -14.4867 -14.4541 -14.4541 -14.4366 -14.4366 -14.4086 -14.4086 -14.4029 -14.4029 -14.3998 -14.3998 -7.8566 -7.8512 -7.6503 -7.6448 -7.4550 -7.4539 -7.4086 -7.3992 -7.2637 -7.2636 -7.2556 -7.2483 -6.8239 -6.8220 -6.3151 -6.3108 -5.9306 -5.9289 -5.9085 -5.9081 -0.6749 -0.6745 -0.4225 -0.4225 2.1932 2.1946 2.8253 2.8261 3.1292 3.1315 3.6432 3.6454 3.7983 3.8044 4.0840 4.0846 4.2138 4.2160 4.5293 4.5330 4.6849 4.6917 5.0094 5.0180 7.3639 7.3651 7.6137 7.6155 8.9094 8.9101 9.0489 9.0628 9.5368 9.5482 10.2203 10.2264 10.5302 10.5322 11.0188 11.0209 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 0.9944 0.9936 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 = 0.2500-0.1456 0.0000 ( 8454 PWs) bands (ev): -23.9389 -23.9388 -23.8604 -23.8604 -15.4778 -15.4778 -15.4686 -15.4686 -15.4540 -15.4540 -15.4464 -15.4464 -14.4921 -14.4921 -14.4688 -14.4688 -14.4287 -14.4286 -14.4022 -14.4022 -14.4005 -14.4005 -14.3921 -14.3921 -7.9171 -7.9136 -7.6810 -7.6700 -7.4442 -7.4349 -7.4014 -7.3957 -7.2525 -7.2523 -7.1810 -7.1459 -7.0487 -7.0138 -6.1554 -6.1553 -5.9184 -5.9176 -5.7801 -5.7778 -0.7631 -0.7628 -0.0815 -0.0813 1.6656 1.6663 2.4798 2.4856 2.9328 2.9339 2.9541 2.9563 3.3518 3.3519 4.3613 4.3860 4.5738 4.5746 4.6349 4.6420 4.6967 4.7233 5.2929 5.2945 7.4902 7.4921 8.1171 8.1217 9.0378 9.0526 10.1578 10.1615 10.2949 10.3296 10.5569 10.5654 10.7906 10.8437 10.9699 11.0812 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 0.0000 0.0000 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 = 0.2500-0.1456 0.2893 ( 8443 PWs) bands (ev): -23.9388 -23.9388 -23.8604 -23.8604 -15.4778 -15.4778 -15.4686 -15.4685 -15.4540 -15.4540 -15.4462 -15.4462 -14.4920 -14.4920 -14.4688 -14.4688 -14.4283 -14.4283 -14.4022 -14.4022 -14.4006 -14.4006 -14.3921 -14.3921 -7.9286 -7.9231 -7.6783 -7.6689 -7.4823 -7.4779 -7.4001 -7.3904 -7.2487 -7.2487 -7.1727 -7.1509 -6.9569 -6.9400 -6.1399 -6.1377 -5.9205 -5.9199 -5.8621 -5.8601 -0.8507 -0.8502 -0.1790 -0.1789 1.9015 1.9030 2.8278 2.8315 2.9748 2.9775 3.3530 3.3549 3.4589 3.4602 4.0265 4.0363 4.4400 4.4599 4.6069 4.6277 4.6674 4.6828 4.9411 4.9416 7.7287 7.7341 7.8332 7.8380 9.0175 9.0256 9.8013 9.8043 10.2439 10.2915 10.4110 10.4487 10.6351 10.6651 10.7483 10.7729 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 0.0364 0.0248 0.0000 0.0000 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 = 0.2500-0.1456-0.5786 ( 8442 PWs) bands (ev): -23.9386 -23.9386 -23.8605 -23.8605 -15.4778 -15.4778 -15.4685 -15.4684 -15.4540 -15.4540 -15.4461 -15.4461 -14.4919 -14.4919 -14.4688 -14.4688 -14.4280 -14.4280 -14.4022 -14.4022 -14.4007 -14.4007 -14.3920 -14.3920 -7.9383 -7.9340 -7.6966 -7.6951 -7.4804 -7.4777 -7.3966 -7.3890 -7.2440 -7.2437 -7.1605 -7.1537 -6.8740 -6.8738 -6.1176 -6.1133 -6.0293 -6.0269 -5.8574 -5.8569 -0.9296 -0.9287 -0.2473 -0.2472 2.2283 2.2299 2.8478 2.8491 3.4123 3.4233 3.5480 3.5480 3.5776 3.5964 4.0086 4.0224 4.1840 4.1840 4.2262 4.2329 4.6389 4.6632 4.9393 4.9491 7.2962 7.2975 8.2149 8.2199 8.8133 8.8161 9.2219 9.2282 10.0766 10.0986 10.3174 10.3299 10.5546 10.5594 10.8027 10.8197 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 0.0000 0.0000 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 =-0.5000-0.2836-0.2893 ( 8460 PWs) bands (ev): -23.8999 -23.8999 -23.8999 -23.8999 -15.4739 -15.4739 -15.4739 -15.4739 -15.4451 -15.4451 -15.4451 -15.4451 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4075 -14.4075 -14.4075 -14.4075 -7.6717 -7.6717 -7.6552 -7.6552 -7.4369 -7.4369 -7.4125 -7.4125 -7.3478 -7.3478 -7.3458 -7.3458 -6.6190 -6.6190 -6.6136 -6.6136 -5.8927 -5.8927 -5.8919 -5.8919 -0.4531 -0.4531 -0.4530 -0.4530 2.2523 2.2523 2.2534 2.2534 3.3684 3.3684 3.3726 3.3726 4.0478 4.0478 4.0500 4.0500 4.3420 4.3420 4.3437 4.3437 4.8363 4.8363 4.8409 4.8409 7.4988 7.4988 7.5005 7.5005 9.4154 9.4154 9.4192 9.4192 9.9018 9.9018 9.9020 9.9020 11.0827 11.0827 11.0895 11.0895 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 k =-0.5000-0.2836-0.0000 ( 8467 PWs) bands (ev): -23.8999 -23.8999 -23.8998 -23.8998 -15.4740 -15.4740 -15.4738 -15.4738 -15.4452 -15.4452 -15.4451 -15.4450 -14.4649 -14.4649 -14.4649 -14.4649 -14.4249 -14.4249 -14.4249 -14.4249 -14.4076 -14.4076 -14.4073 -14.4073 -7.6762 -7.6636 -7.6616 -7.6551 -7.4456 -7.4337 -7.4302 -7.4115 -7.3601 -7.3545 -7.3221 -7.3175 -6.6691 -6.6615 -6.5675 -6.5675 -5.9012 -5.8987 -5.8902 -5.8891 -0.5893 -0.5893 -0.2884 -0.2883 2.2425 2.2431 2.2838 2.2854 3.0546 3.0568 3.4199 3.4237 4.0371 4.0391 4.1236 4.1298 4.2946 4.2983 4.6338 4.6339 4.7385 4.7419 4.9104 4.9233 7.2259 7.2287 7.9358 7.9367 9.0942 9.0944 9.2982 9.3008 9.7014 9.7026 10.3626 10.3688 10.4325 10.4353 11.2870 11.2894 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 0.0000 0.0000 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 0.0038-0.1447 ( 8468 PWs) bands (ev): -23.9274 -23.9274 -23.8720 -23.8720 -15.4768 -15.4768 -15.4704 -15.4703 -15.4503 -15.4503 -15.4449 -15.4449 -14.4868 -14.4868 -14.4541 -14.4541 -14.4369 -14.4368 -14.4088 -14.4088 -14.4028 -14.4028 -14.3999 -14.3998 -7.8401 -7.8347 -7.6786 -7.6707 -7.4413 -7.4342 -7.4204 -7.4112 -7.2783 -7.2771 -7.2572 -7.2465 -6.8186 -6.8112 -6.2808 -6.2779 -5.9998 -5.9986 -5.8385 -5.8371 -0.6997 -0.6994 -0.2296 -0.2294 2.0150 2.0165 2.4659 2.4676 2.8997 2.9014 3.6534 3.6563 3.8828 3.8882 4.0023 4.0074 4.3035 4.3061 4.5677 4.5725 4.7010 4.7114 4.9767 4.9823 7.2088 7.2109 8.2314 8.2326 9.0619 9.0745 9.4264 9.4468 9.7053 9.7321 10.3832 10.3905 10.7126 10.7549 10.8547 10.8912 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 0.0000 0.0000 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 0.0038-0.7233 ( 8450 PWs) bands (ev): -23.9273 -23.9273 -23.8721 -23.8721 -15.4769 -15.4769 -15.4702 -15.4702 -15.4504 -15.4504 -15.4447 -15.4447 -14.4867 -14.4867 -14.4541 -14.4541 -14.4366 -14.4366 -14.4086 -14.4086 -14.4029 -14.4029 -14.3998 -14.3998 -7.8566 -7.8512 -7.6503 -7.6448 -7.4550 -7.4539 -7.4086 -7.3992 -7.2637 -7.2636 -7.2556 -7.2483 -6.8239 -6.8220 -6.3151 -6.3108 -5.9306 -5.9289 -5.9085 -5.9081 -0.6749 -0.6745 -0.4225 -0.4225 2.1932 2.1946 2.8253 2.8261 3.1292 3.1315 3.6432 3.6454 3.7983 3.8044 4.0840 4.0846 4.2138 4.2160 4.5293 4.5330 4.6849 4.6917 5.0094 5.0180 7.3639 7.3651 7.6137 7.6155 8.9094 8.9101 9.0489 9.0628 9.5368 9.5482 10.2203 10.2264 10.5302 10.5322 11.0188 11.0204 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 0.9944 0.9936 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 =-0.5000-0.8584-0.5786 ( 8440 PWs) bands (ev): -23.9387 -23.9387 -23.8604 -23.8604 -15.4778 -15.4778 -15.4685 -15.4685 -15.4540 -15.4540 -15.4463 -15.4463 -14.4920 -14.4920 -14.4688 -14.4688 -14.4283 -14.4283 -14.4022 -14.4022 -14.4006 -14.4006 -14.3921 -14.3921 -7.9237 -7.9237 -7.7496 -7.7496 -7.4416 -7.4416 -7.3975 -7.3975 -7.2489 -7.2489 -7.1541 -7.1541 -6.8270 -6.8270 -6.1226 -6.1226 -6.1187 -6.1187 -5.7802 -5.7802 -0.8269 -0.8269 -0.1485 -0.1485 1.9964 1.9964 2.4241 2.4241 3.0046 3.0046 3.5356 3.5356 3.6076 3.6076 4.0323 4.0323 4.3180 4.3180 4.3617 4.3617 4.7420 4.7420 5.2240 5.2240 7.6884 7.6884 7.8974 7.8974 8.5734 8.5734 9.8099 9.8099 10.0905 10.0905 10.4899 10.4899 10.6593 10.6593 10.9697 10.9697 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 0.4225 0.4225 0.0000 0.0000 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 =-0.5000-0.8584-0.2893 ( 8442 PWs) bands (ev): -23.9386 -23.9386 -23.8605 -23.8605 -15.4778 -15.4778 -15.4685 -15.4684 -15.4540 -15.4540 -15.4461 -15.4461 -14.4919 -14.4919 -14.4688 -14.4688 -14.4280 -14.4280 -14.4022 -14.4022 -14.4007 -14.4007 -14.3920 -14.3920 -7.9383 -7.9340 -7.6966 -7.6951 -7.4804 -7.4777 -7.3966 -7.3890 -7.2440 -7.2437 -7.1605 -7.1537 -6.8740 -6.8738 -6.1176 -6.1133 -6.0293 -6.0269 -5.8574 -5.8569 -0.9296 -0.9287 -0.2473 -0.2472 2.2283 2.2299 2.8478 2.8491 3.4123 3.4233 3.5480 3.5480 3.5776 3.5964 4.0086 4.0224 4.1840 4.1840 4.2262 4.2329 4.6389 4.6632 4.9393 4.9491 7.2962 7.2975 8.2149 8.2199 8.8133 8.8161 9.2219 9.2282 10.0766 10.0986 10.3174 10.3299 10.5546 10.5594 10.8027 10.8196 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 0.0000 0.0000 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 =-0.5000-0.8584-1.1573 ( 8430 PWs) bands (ev): -23.9385 -23.9385 -23.8605 -23.8605 -15.4778 -15.4778 -15.4684 -15.4684 -15.4541 -15.4541 -15.4459 -15.4459 -14.4917 -14.4917 -14.4688 -14.4688 -14.4276 -14.4276 -14.4022 -14.4022 -14.4008 -14.4008 -14.3920 -14.3920 -7.9480 -7.9480 -7.6623 -7.6623 -7.4783 -7.4783 -7.3879 -7.3879 -7.2363 -7.2363 -7.1524 -7.1524 -6.9430 -6.9430 -6.1046 -6.1046 -5.9467 -5.9467 -5.9348 -5.9348 -1.0202 -1.0202 -0.3217 -0.3217 2.5795 2.5795 3.3029 3.3029 3.5480 3.5480 3.6536 3.6536 3.6740 3.6740 3.9492 3.9492 4.0025 4.0025 4.1812 4.1812 4.2454 4.2454 5.1479 5.1479 6.8026 6.8026 8.7900 8.7900 8.8147 8.8147 8.9858 8.9858 9.0969 9.0969 10.3309 10.3309 10.5208 10.5209 10.6900 10.6900 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 0.0000 0.0000 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 7.6841 ev ! total energy = -519.34665980 Ry Harris-Foulkes estimate = -519.34665979 Ry estimated scf accuracy < 8.1E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -210.87253385 Ry hartree contribution = 138.34922918 Ry xc contribution = -135.58909075 Ry ewald contribution = -311.23399067 Ry smearing contrib. (-TS) = -0.00027372 Ry convergence has been achieved in 10 iterations Writing output data file KSnSe2.save init_run : 11.78s CPU 22.45s WALL ( 1 calls) electrons : 219.89s CPU 224.60s WALL ( 1 calls) Called by init_run: wfcinit : 6.23s CPU 7.18s WALL ( 1 calls) potinit : 0.47s CPU 1.86s WALL ( 1 calls) Called by electrons: c_bands : 187.43s CPU 190.09s WALL ( 11 calls) sum_band : 27.88s CPU 28.25s WALL ( 11 calls) v_of_rho : 0.40s CPU 1.01s WALL ( 11 calls) v_h : 0.03s CPU 0.07s WALL ( 11 calls) v_xc : 0.37s CPU 0.73s WALL ( 11 calls) newd : 4.18s CPU 4.32s WALL ( 11 calls) mix_rho : 0.32s CPU 1.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.27s CPU 0.37s WALL ( 552 calls) cegterg : 181.91s CPU 184.45s WALL ( 264 calls) Called by sum_band: sum_band:bec : 1.68s CPU 1.74s WALL ( 264 calls) addusdens : 1.69s CPU 1.69s WALL ( 11 calls) Called by *egterg: h_psi : 110.04s CPU 111.62s WALL ( 1163 calls) s_psi : 7.97s CPU 7.99s WALL ( 1163 calls) g_psi : 0.18s CPU 0.17s WALL ( 875 calls) cdiaghg : 40.31s CPU 40.11s WALL ( 1115 calls) cegterg:over : 12.08s CPU 11.91s WALL ( 875 calls) cegterg:upda : 3.57s CPU 3.79s WALL ( 875 calls) cegterg:last : 1.90s CPU 1.98s WALL ( 264 calls) Called by h_psi: h_psi:vloc : 93.73s CPU 94.48s WALL ( 1163 calls) h_psi:vnl : 16.10s CPU 16.85s WALL ( 1163 calls) add_vuspsi : 6.23s CPU 6.60s WALL ( 1163 calls) General routines calbec : 13.59s CPU 13.93s WALL ( 1427 calls) fft : 0.76s CPU 1.58s WALL ( 335 calls) ffts : 0.07s CPU 0.28s WALL ( 88 calls) fftw : 106.32s CPU 106.58s WALL ( 267456 calls) interpolate : 0.25s CPU 0.48s WALL ( 88 calls) Parallel routines fft_scatter : 57.48s CPU 59.38s WALL ( 267879 calls) PWSCF : 4m 2.77s CPU 4m42.90s WALL This run was terminated on: 17:46:28 19Jun2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=