Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 6:53:15 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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: 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 28 17 5 2294 1181 171 Max 29 18 6 2306 1208 181 Sum 2017 1285 367 165483 86103 12791 bravais-lattice index = 14 lattice parameter (alat) = 10.2552 a.u. unit-cell volume = 2113.9833 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 45.0000 Ry charge density cutoff = 278.0000 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)= 10.255165 celldm(2)= 1.000000 celldm(3)= 2.263304 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 2.263304 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.441832 ) PseudoPot. # 1 for Tl read from file: /users/gautes/Pseudo/Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: cd969aa200d2b9b89aab382fbbb9d684 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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: /users/gautes/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 Tl 13.00 204.38330 Tl( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1472773), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1472773), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1472773), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1472773), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1472773), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1472773), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1472773), wk = 0.0800000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 165483 G-vectors FFT dimensions: ( 60, 60, 125) Smooth grid: 86103 G-vectors FFT dimensions: ( 45, 45, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 320, 106) NL pseudopotentials 0.66 Mb ( 160, 272) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2298) G-vector shells 0.01 Mb ( 1163) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 320, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.88 Mb ( 272, 2, 106) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 87.91674, renormalised to 88.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.5 secs per-process dynamical memory: 52.3 Mb Self-consistent Calculation iteration # 1 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 8.56E-05, avg # of iterations = 8.1 total cpu time spent up to now is 29.0 secs total energy = -701.05769683 Ry Harris-Foulkes estimate = -701.09251036 Ry estimated scf accuracy < 0.07680250 Ry iteration # 2 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.73E-05, avg # of iterations = 4.4 total cpu time spent up to now is 37.5 secs total energy = -701.07024008 Ry Harris-Foulkes estimate = -701.07340374 Ry estimated scf accuracy < 0.00682700 Ry iteration # 3 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.76E-06, avg # of iterations = 6.4 total cpu time spent up to now is 47.1 secs total energy = -701.07030935 Ry Harris-Foulkes estimate = -701.07228651 Ry estimated scf accuracy < 0.00541611 Ry iteration # 4 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-06, avg # of iterations = 3.5 total cpu time spent up to now is 54.1 secs total energy = -701.05252079 Ry Harris-Foulkes estimate = -701.09050651 Ry estimated scf accuracy < 1.68014075 Ry iteration # 5 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-06, avg # of iterations = 3.0 total cpu time spent up to now is 61.1 secs total energy = -701.07197236 Ry Harris-Foulkes estimate = -701.07204739 Ry estimated scf accuracy < 0.00056946 Ry iteration # 6 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 67.9 secs total energy = -701.07150457 Ry Harris-Foulkes estimate = -701.07259880 Ry estimated scf accuracy < 0.04524982 Ry iteration # 7 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-07, avg # of iterations = 3.0 total cpu time spent up to now is 74.4 secs total energy = -701.07207201 Ry Harris-Foulkes estimate = -701.07207554 Ry estimated scf accuracy < 0.00010497 Ry iteration # 8 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-07, avg # of iterations = 2.0 total cpu time spent up to now is 80.2 secs total energy = -701.07207321 Ry Harris-Foulkes estimate = -701.07207912 Ry estimated scf accuracy < 0.00002264 Ry iteration # 9 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 1.9 total cpu time spent up to now is 85.8 secs total energy = -701.07207652 Ry Harris-Foulkes estimate = -701.07207649 Ry estimated scf accuracy < 0.00000092 Ry iteration # 10 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.8 total cpu time spent up to now is 92.0 secs total energy = -701.07207666 Ry Harris-Foulkes estimate = -701.07207667 Ry estimated scf accuracy < 0.00000019 Ry iteration # 11 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-10, avg # of iterations = 1.8 total cpu time spent up to now is 97.4 secs total energy = -701.07207667 Ry Harris-Foulkes estimate = -701.07207667 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 45.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-11, avg # of iterations = 2.8 total cpu time spent up to now is 103.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10705 PWs) bands (ev): -25.7524 -25.7524 -25.7466 -25.7466 -25.7228 -25.7228 -25.7169 -25.7169 -9.4856 -9.4856 -9.4575 -9.4575 -9.3962 -9.3962 -9.3637 -9.3637 -9.2409 -9.2409 -9.2047 -9.2047 -9.1910 -9.1910 -9.1840 -9.1840 -9.1476 -9.1476 -9.1040 -9.1040 -9.0901 -9.0901 -9.0896 -9.0896 -6.6964 -6.6964 -6.6964 -6.6964 -6.6591 -6.6591 -6.6587 -6.6587 -6.5636 -6.5636 -6.5609 -6.5609 -6.5498 -6.5498 -6.5497 -6.5497 -4.6011 -4.6011 -4.6011 -4.6011 -4.5302 -4.5302 -4.5291 -4.5291 -4.5277 -4.5277 -4.5273 -4.5273 -4.3502 -4.3502 -4.3501 -4.3501 -4.3280 -4.3280 -4.3270 -4.3270 -4.3023 -4.3023 -4.3015 -4.3015 -1.9110 -1.9110 -1.7948 -1.7948 3.1522 3.1522 3.1735 3.1735 3.7092 3.7092 4.9070 4.9070 5.5018 5.5018 5.5655 5.5655 6.4223 6.4223 6.4389 6.4389 6.5398 6.5398 8.3259 8.3259 8.3372 8.3372 8.6611 8.6611 8.7436 8.7436 8.8544 8.8544 9.2195 9.2195 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1473 ( 10730 PWs) bands (ev): -25.7511 -25.7511 -25.7482 -25.7482 -25.7212 -25.7212 -25.7183 -25.7183 -9.4798 -9.4798 -9.4662 -9.4662 -9.3871 -9.3871 -9.3713 -9.3713 -9.2303 -9.2303 -9.2050 -9.2050 -9.2016 -9.2016 -9.1948 -9.1948 -9.1259 -9.1259 -9.1002 -9.1002 -9.1000 -9.1000 -9.0929 -9.0929 -6.6964 -6.6964 -6.6964 -6.6964 -6.6590 -6.6590 -6.6588 -6.6588 -6.5630 -6.5630 -6.5616 -6.5616 -6.5498 -6.5498 -6.5497 -6.5497 -4.6011 -4.6011 -4.6011 -4.6011 -4.5299 -4.5299 -4.5294 -4.5294 -4.5276 -4.5276 -4.5275 -4.5275 -4.3502 -4.3502 -4.3502 -4.3502 -4.3278 -4.3278 -4.3273 -4.3273 -4.3021 -4.3021 -4.3017 -4.3017 -1.8828 -1.8828 -1.8247 -1.8247 3.1577 3.1577 3.1683 3.1683 3.9136 3.9136 4.4547 4.4547 5.5168 5.5168 5.5490 5.5490 6.4507 6.4507 6.5094 6.5094 7.1201 7.1201 8.1258 8.1258 8.3594 8.3594 8.5027 8.5027 8.6665 8.6665 8.7024 8.7024 9.2473 9.2474 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 10743 PWs) bands (ev): -25.7497 -25.7497 -25.7440 -25.7440 -25.7252 -25.7252 -25.7194 -25.7194 -9.4824 -9.4824 -9.4577 -9.4577 -9.4104 -9.4104 -9.3827 -9.3827 -9.2373 -9.2373 -9.2041 -9.2041 -9.1975 -9.1975 -9.1803 -9.1803 -9.1368 -9.1368 -9.1075 -9.1075 -9.0921 -9.0921 -9.0862 -9.0862 -6.6998 -6.6998 -6.6996 -6.6996 -6.6619 -6.6619 -6.6617 -6.6617 -6.5738 -6.5738 -6.5733 -6.5733 -6.5479 -6.5479 -6.5452 -6.5452 -4.6416 -4.6416 -4.6414 -4.6414 -4.5433 -4.5433 -4.5428 -4.5428 -4.4744 -4.4744 -4.4739 -4.4739 -4.3691 -4.3691 -4.3681 -4.3681 -4.3197 -4.3197 -4.3190 -4.3190 -4.2535 -4.2535 -4.2524 -4.2524 -1.6554 -1.6554 -1.5554 -1.5554 2.1444 2.1444 2.1718 2.1718 4.0390 4.0390 5.1500 5.1500 5.4740 5.4740 5.5200 5.5200 6.3300 6.3300 6.5763 6.5763 6.9583 6.9583 7.7614 7.7614 8.2526 8.2526 8.4855 8.4855 8.7805 8.7805 8.9446 8.9446 9.1731 9.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1473 ( 10770 PWs) bands (ev): -25.7486 -25.7486 -25.7457 -25.7457 -25.7235 -25.7235 -25.7206 -25.7206 -9.4773 -9.4773 -9.4653 -9.4653 -9.4024 -9.4024 -9.3889 -9.3889 -9.2299 -9.2299 -9.2130 -9.2130 -9.1958 -9.1958 -9.1867 -9.1867 -9.1230 -9.1230 -9.1066 -9.1066 -9.0958 -9.0958 -9.0906 -9.0906 -6.6998 -6.6998 -6.6996 -6.6996 -6.6618 -6.6618 -6.6618 -6.6618 -6.5737 -6.5737 -6.5734 -6.5734 -6.5472 -6.5472 -6.5459 -6.5459 -4.6415 -4.6415 -4.6414 -4.6414 -4.5432 -4.5432 -4.5429 -4.5429 -4.4743 -4.4743 -4.4741 -4.4741 -4.3689 -4.3689 -4.3684 -4.3684 -4.3195 -4.3195 -4.3191 -4.3191 -4.2532 -4.2532 -4.2526 -4.2526 -1.6310 -1.6310 -1.5810 -1.5810 2.1513 2.1513 2.1650 2.1650 4.2286 4.2286 4.7314 4.7314 5.4803 5.4803 5.5034 5.5034 6.5345 6.5345 6.5807 6.5807 7.3557 7.3557 7.7994 7.7994 8.0930 8.0930 8.4739 8.4739 8.6568 8.6568 8.7888 8.7888 9.0255 9.0256 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 10787 PWs) bands (ev): -25.7438 -25.7438 -25.7381 -25.7381 -25.7308 -25.7308 -25.7250 -25.7250 -9.4738 -9.4738 -9.4528 -9.4528 -9.4365 -9.4365 -9.4139 -9.4139 -9.2412 -9.2412 -9.2081 -9.2081 -9.1963 -9.1963 -9.1671 -9.1671 -9.1323 -9.1323 -9.1073 -9.1073 -9.0976 -9.0976 -9.0802 -9.0802 -6.7034 -6.7034 -6.7030 -6.7030 -6.6694 -6.6694 -6.6692 -6.6692 -6.5889 -6.5889 -6.5881 -6.5881 -6.5450 -6.5450 -6.5428 -6.5428 -4.6627 -4.6627 -4.6621 -4.6621 -4.5779 -4.5779 -4.5778 -4.5778 -4.4513 -4.4513 -4.4501 -4.4501 -4.3557 -4.3557 -4.3542 -4.3542 -4.2761 -4.2761 -4.2753 -4.2753 -4.2179 -4.2179 -4.2164 -4.2164 -0.9677 -0.9677 -0.9130 -0.9130 0.7244 0.7244 0.7635 0.7635 4.8688 4.8688 5.0503 5.0503 5.1384 5.1384 5.7217 5.7217 6.2846 6.2846 6.3268 6.3268 6.5272 6.5272 7.1477 7.1477 7.5922 7.5922 8.5513 8.5513 9.4192 9.4192 9.5336 9.5336 9.5837 9.5841 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1473 ( 10792 PWs) bands (ev): -25.7428 -25.7428 -25.7401 -25.7401 -25.7288 -25.7288 -25.7261 -25.7261 -9.4696 -9.4696 -9.4598 -9.4598 -9.4292 -9.4292 -9.4187 -9.4187 -9.2361 -9.2361 -9.2221 -9.2221 -9.1846 -9.1846 -9.1723 -9.1723 -9.1248 -9.1248 -9.1113 -9.1113 -9.0940 -9.0940 -9.0846 -9.0846 -6.7033 -6.7033 -6.7031 -6.7031 -6.6694 -6.6694 -6.6692 -6.6692 -6.5887 -6.5887 -6.5883 -6.5883 -6.5444 -6.5444 -6.5433 -6.5433 -4.6625 -4.6625 -4.6622 -4.6622 -4.5779 -4.5779 -4.5778 -4.5778 -4.4510 -4.4510 -4.4504 -4.4504 -4.3553 -4.3553 -4.3546 -4.3546 -4.2759 -4.2759 -4.2755 -4.2755 -4.2175 -4.2175 -4.2167 -4.2167 -0.9540 -0.9540 -0.9267 -0.9267 0.7338 0.7338 0.7534 0.7534 4.9637 4.9637 5.0424 5.0424 5.1818 5.1818 5.4570 5.4570 6.2687 6.2687 6.3692 6.3692 6.6606 6.6606 6.9245 6.9245 8.0937 8.0937 8.7279 8.7279 8.8255 8.8255 9.3274 9.3274 9.5839 9.5855 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 10773 PWs) bands (ev): -25.7453 -25.7453 -25.7396 -25.7396 -25.7294 -25.7294 -25.7236 -25.7236 -9.4761 -9.4761 -9.4554 -9.4554 -9.4297 -9.4297 -9.4072 -9.4072 -9.2431 -9.2431 -9.2102 -9.2102 -9.1934 -9.1934 -9.1655 -9.1655 -9.1315 -9.1315 -9.1120 -9.1120 -9.0974 -9.0974 -9.0794 -9.0794 -6.7027 -6.7027 -6.7023 -6.7023 -6.6747 -6.6747 -6.6587 -6.6587 -6.5996 -6.5996 -6.5729 -6.5729 -6.5498 -6.5498 -6.5403 -6.5403 -4.6577 -4.6577 -4.6552 -4.6552 -4.5791 -4.5791 -4.5641 -4.5641 -4.4615 -4.4615 -4.4562 -4.4562 -4.3628 -4.3628 -4.3573 -4.3573 -4.2979 -4.2979 -4.2764 -4.2764 -4.2180 -4.2180 -4.2129 -4.2129 -1.1696 -1.1696 -1.0973 -1.0973 1.0905 1.0905 1.1142 1.1142 4.5570 4.5570 4.6399 4.6399 4.8196 4.8196 5.6797 5.6797 6.7576 6.7576 7.1668 7.1668 7.2428 7.2428 7.5128 7.5128 7.6751 7.6751 8.4617 8.4617 8.6884 8.6884 9.0394 9.0394 9.2718 9.2719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1473 ( 10778 PWs) bands (ev): -25.7442 -25.7442 -25.7414 -25.7414 -25.7275 -25.7275 -25.7247 -25.7247 -9.4718 -9.4718 -9.4619 -9.4619 -9.4228 -9.4228 -9.4120 -9.4120 -9.2406 -9.2406 -9.2159 -9.2159 -9.1918 -9.1918 -9.1664 -9.1664 -9.1261 -9.1261 -9.1088 -9.1088 -9.1009 -9.1009 -9.0819 -9.0819 -6.7026 -6.7026 -6.7024 -6.7024 -6.6747 -6.6747 -6.6587 -6.6587 -6.5996 -6.5996 -6.5729 -6.5729 -6.5497 -6.5497 -6.5404 -6.5404 -4.6577 -4.6577 -4.6552 -4.6552 -4.5791 -4.5791 -4.5641 -4.5641 -4.4615 -4.4615 -4.4562 -4.4562 -4.3627 -4.3627 -4.3573 -4.3573 -4.2979 -4.2979 -4.2764 -4.2764 -4.2180 -4.2180 -4.2129 -4.2129 -1.1518 -1.1518 -1.1157 -1.1157 1.0965 1.0965 1.1084 1.1084 4.5698 4.5698 4.6127 4.6127 4.9825 4.9825 5.3857 5.3857 6.8457 6.8457 7.0167 7.0167 7.4654 7.4654 7.5415 7.5415 7.9105 7.9105 8.4943 8.4943 8.7696 8.7696 8.8228 8.8228 8.8635 8.8635 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 10785 PWs) bands (ev): -25.7403 -25.7403 -25.7346 -25.7346 -25.7342 -25.7342 -25.7284 -25.7284 -9.4677 -9.4677 -9.4538 -9.4538 -9.4405 -9.4405 -9.4260 -9.4260 -9.2494 -9.2494 -9.2180 -9.2180 -9.1834 -9.1834 -9.1493 -9.1493 -9.1388 -9.1388 -9.1140 -9.1140 -9.1004 -9.1004 -9.0753 -9.0753 -6.7038 -6.7038 -6.7016 -6.7016 -6.6849 -6.6849 -6.6544 -6.6544 -6.6172 -6.6172 -6.5752 -6.5752 -6.5493 -6.5493 -6.5382 -6.5382 -4.6551 -4.6551 -4.6512 -4.6512 -4.6065 -4.6065 -4.5878 -4.5878 -4.4642 -4.4642 -4.4561 -4.4561 -4.3565 -4.3565 -4.3433 -4.3433 -4.2842 -4.2842 -4.2544 -4.2544 -4.1903 -4.1903 -4.1868 -4.1868 -0.5177 -0.5177 -0.5041 -0.5041 0.2093 0.2093 0.2268 0.2268 4.2384 4.2384 4.2578 4.2578 5.5604 5.5604 5.7767 5.7767 6.3303 6.3303 6.7601 6.7601 7.6014 7.6014 7.7201 7.7201 7.8159 7.8159 8.4068 8.4068 8.8207 8.8207 9.1148 9.1148 9.1971 9.1971 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1473 ( 10801 PWs) bands (ev): -25.7395 -25.7395 -25.7373 -25.7373 -25.7314 -25.7314 -25.7293 -25.7293 -9.4644 -9.4644 -9.4575 -9.4575 -9.4367 -9.4367 -9.4295 -9.4295 -9.2482 -9.2482 -9.2224 -9.2224 -9.1809 -9.1809 -9.1509 -9.1509 -9.1336 -9.1336 -9.1155 -9.1155 -9.1000 -9.1000 -9.0772 -9.0772 -6.7038 -6.7038 -6.7017 -6.7017 -6.6849 -6.6849 -6.6544 -6.6544 -6.6172 -6.6172 -6.5752 -6.5752 -6.5493 -6.5493 -6.5382 -6.5382 -4.6551 -4.6551 -4.6512 -4.6512 -4.6065 -4.6065 -4.5878 -4.5878 -4.4642 -4.4642 -4.4561 -4.4561 -4.3565 -4.3565 -4.3433 -4.3433 -4.2842 -4.2842 -4.2544 -4.2544 -4.1903 -4.1903 -4.1868 -4.1868 -0.5140 -0.5140 -0.5072 -0.5072 0.2133 0.2133 0.2222 0.2222 4.2307 4.2307 4.2396 4.2396 5.7075 5.7075 5.8576 5.8576 6.2824 6.2824 6.3906 6.3906 7.6135 7.6135 7.7366 7.7366 8.1447 8.1447 8.4328 8.4328 8.5282 8.5282 9.2138 9.2138 9.5326 9.5328 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.1473 ( 10770 PWs) bands (ev): -25.7486 -25.7486 -25.7457 -25.7457 -25.7235 -25.7235 -25.7206 -25.7206 -9.4773 -9.4773 -9.4653 -9.4653 -9.4024 -9.4024 -9.3889 -9.3889 -9.2299 -9.2299 -9.2130 -9.2130 -9.1958 -9.1958 -9.1867 -9.1867 -9.1230 -9.1230 -9.1066 -9.1066 -9.0958 -9.0958 -9.0906 -9.0906 -6.6998 -6.6998 -6.6996 -6.6996 -6.6618 -6.6618 -6.6618 -6.6618 -6.5737 -6.5737 -6.5734 -6.5734 -6.5472 -6.5472 -6.5459 -6.5459 -4.6415 -4.6415 -4.6414 -4.6414 -4.5432 -4.5432 -4.5429 -4.5429 -4.4743 -4.4743 -4.4741 -4.4741 -4.3689 -4.3689 -4.3684 -4.3684 -4.3195 -4.3195 -4.3191 -4.3191 -4.2532 -4.2532 -4.2526 -4.2526 -1.6310 -1.6310 -1.5810 -1.5810 2.1513 2.1513 2.1650 2.1650 4.2286 4.2286 4.7314 4.7314 5.4803 5.4803 5.5034 5.5034 6.5345 6.5345 6.5807 6.5807 7.3557 7.3557 7.7994 7.7994 8.0929 8.0929 8.4739 8.4739 8.6568 8.6568 8.7888 8.7888 9.0250 9.0257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.1473 ( 10792 PWs) bands (ev): -25.7428 -25.7428 -25.7401 -25.7401 -25.7288 -25.7288 -25.7261 -25.7261 -9.4696 -9.4696 -9.4598 -9.4598 -9.4292 -9.4292 -9.4187 -9.4187 -9.2361 -9.2361 -9.2221 -9.2221 -9.1846 -9.1846 -9.1723 -9.1723 -9.1248 -9.1248 -9.1113 -9.1113 -9.0940 -9.0940 -9.0846 -9.0846 -6.7033 -6.7033 -6.7031 -6.7031 -6.6694 -6.6694 -6.6692 -6.6692 -6.5887 -6.5887 -6.5883 -6.5883 -6.5444 -6.5444 -6.5433 -6.5433 -4.6625 -4.6625 -4.6622 -4.6622 -4.5779 -4.5779 -4.5778 -4.5778 -4.4510 -4.4510 -4.4504 -4.4504 -4.3553 -4.3553 -4.3546 -4.3546 -4.2759 -4.2759 -4.2755 -4.2755 -4.2175 -4.2175 -4.2167 -4.2167 -0.9540 -0.9540 -0.9267 -0.9267 0.7338 0.7338 0.7534 0.7534 4.9637 4.9637 5.0424 5.0424 5.1818 5.1818 5.4570 5.4570 6.2687 6.2687 6.3692 6.3692 6.6606 6.6606 6.9245 6.9245 8.0937 8.0937 8.7279 8.7279 8.8255 8.8255 9.3273 9.3274 9.5836 9.5869 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.0602 ev ! total energy = -701.07207667 Ry Harris-Foulkes estimate = -701.07207667 Ry estimated scf accuracy < 5.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -300.01835640 Ry hartree contribution = 192.28737302 Ry xc contribution = -173.71379260 Ry ewald contribution = -419.62730069 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file KTl.save init_run : 2.86s CPU 2.97s WALL ( 1 calls) electrons : 92.33s CPU 93.13s WALL ( 1 calls) Called by init_run: wfcinit : 2.49s CPU 2.54s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 78.73s CPU 79.40s WALL ( 13 calls) sum_band : 11.85s CPU 11.95s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.13s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.12s WALL ( 13 calls) newd : 1.58s CPU 1.59s WALL ( 13 calls) mix_rho : 0.12s CPU 0.11s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.13s CPU 0.13s WALL ( 324 calls) cegterg : 76.68s CPU 77.31s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.48s WALL ( 156 calls) addusdens : 0.85s CPU 0.85s WALL ( 13 calls) Called by *egterg: h_psi : 46.66s CPU 47.23s WALL ( 741 calls) s_psi : 3.66s CPU 3.67s WALL ( 741 calls) g_psi : 0.06s CPU 0.05s WALL ( 573 calls) cdiaghg : 22.04s CPU 22.12s WALL ( 717 calls) cegterg:over : 2.66s CPU 2.62s WALL ( 573 calls) cegterg:upda : 1.60s CPU 1.60s WALL ( 573 calls) cegterg:last : 0.63s CPU 0.66s WALL ( 156 calls) cdiaghg:chol : 0.74s CPU 0.79s WALL ( 717 calls) cdiaghg:inve : 0.64s CPU 0.63s WALL ( 717 calls) cdiaghg:para : 1.60s CPU 1.53s WALL ( 1434 calls) Called by h_psi: h_psi:vloc : 40.80s CPU 41.38s WALL ( 741 calls) h_psi:vnl : 5.79s CPU 5.78s WALL ( 741 calls) add_vuspsi : 2.96s CPU 3.01s WALL ( 741 calls) General routines calbec : 3.90s CPU 3.85s WALL ( 897 calls) fft : 0.32s CPU 0.32s WALL ( 397 calls) ffts : 0.04s CPU 0.05s WALL ( 104 calls) fftw : 47.28s CPU 47.93s WALL ( 201300 calls) interpolate : 0.12s CPU 0.12s WALL ( 104 calls) Parallel routines fft_scatter : 32.90s CPU 33.79s WALL ( 201801 calls) PWSCF : 1m40.58s CPU 1m48.44s WALL This run was terminated on: 6:55: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=