Program PWSCF v.5.1.1 starts on 18Dec2015 at 9:21: 7 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 Tl.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D 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 52 30 8 2824 1240 184 Max 53 31 10 2831 1259 187 Sum 2527 1483 421 135747 60103 8901 bravais-lattice index = 14 lattice parameter (alat) = 10.6305 a.u. unit-cell volume = 1377.2210 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 90.00 number of Kohn-Sham states= 108 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 10.630465 celldm(2)= 1.000000 celldm(3)= 1.323781 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 1.323781 ) 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 0.755412 ) PseudoPot. # 1 for O read from file: /home/autes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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 Tl read from file: /home/autes/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. # 3 for N read from file: /home/autes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Tl 13.00 204.38330 Tl( 1.00) N 5.00 14.00670 N( 1.00) 6 Sym. Ops. (no inversion) found ( 4 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.3333333 ) 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 ) ( 0.4412605 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.3333333 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.4412605 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.3333333 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.4412605 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.3333333 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.4412605 ) 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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 0.00 0.00 0.00 0.00 -1.00 1.00 the symmetry operations in each class: E 1 3C2' 2 5 -6 2C3 3 4 3C2' 6 -5 -2 -E -1 -2C3 -3 -4 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 0.2518039), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2518039), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2518039), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2518039), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2518039), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2518039), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2518039), 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: 135747 G-vectors FFT dimensions: ( 64, 64, 81) Smooth grid: 60103 G-vectors FFT dimensions: ( 48, 48, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 320, 108) NL pseudopotentials 0.56 Mb ( 160, 228) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2831) G-vector shells 0.01 Mb ( 1332) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.11 Mb ( 320, 432) Each subspace H/S matrix 2.85 Mb ( 432, 432) Each matrix 0.75 Mb ( 228, 2, 108) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 89.99402, renormalised to 90.00000 Starting wfc are 126 randomized atomic wfcs total cpu time spent up to now is 48.4 secs per-process dynamical memory: 55.1 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 62.1 secs total energy = -604.47805105 Ry Harris-Foulkes estimate = -605.09997410 Ry estimated scf accuracy < 1.53478107 Ry iteration # 2 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.0 total cpu time spent up to now is 74.6 secs total energy = -604.62944815 Ry Harris-Foulkes estimate = -604.69633876 Ry estimated scf accuracy < 0.19104903 Ry iteration # 3 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 4.0 total cpu time spent up to now is 93.6 secs total energy = -604.57803368 Ry Harris-Foulkes estimate = -604.80684933 Ry estimated scf accuracy < 13.98666183 Ry iteration # 4 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.12E-04, avg # of iterations = 3.0 total cpu time spent up to now is 105.9 secs total energy = -604.67848890 Ry Harris-Foulkes estimate = -604.71172543 Ry estimated scf accuracy < 0.11868519 Ry iteration # 5 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.32E-04, avg # of iterations = 3.4 total cpu time spent up to now is 117.8 secs total energy = -604.69110522 Ry Harris-Foulkes estimate = -604.70249325 Ry estimated scf accuracy < 0.03735428 Ry iteration # 6 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.15E-05, avg # of iterations = 2.7 total cpu time spent up to now is 129.1 secs total energy = -604.69364459 Ry Harris-Foulkes estimate = -604.69640820 Ry estimated scf accuracy < 0.00867203 Ry iteration # 7 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 9.64E-06, avg # of iterations = 3.1 total cpu time spent up to now is 147.2 secs total energy = -604.69618102 Ry Harris-Foulkes estimate = -604.69727350 Ry estimated scf accuracy < 0.00335469 Ry iteration # 8 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.73E-06, avg # of iterations = 2.2 total cpu time spent up to now is 157.2 secs total energy = -604.69635180 Ry Harris-Foulkes estimate = -604.69647804 Ry estimated scf accuracy < 0.00037223 Ry iteration # 9 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.14E-07, avg # of iterations = 4.0 total cpu time spent up to now is 178.7 secs total energy = -604.69666011 Ry Harris-Foulkes estimate = -604.69670547 Ry estimated scf accuracy < 0.00030375 Ry iteration # 10 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.38E-07, avg # of iterations = 1.2 total cpu time spent up to now is 188.1 secs total energy = -604.69663714 Ry Harris-Foulkes estimate = -604.69666707 Ry estimated scf accuracy < 0.00010811 Ry iteration # 11 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.20E-07, avg # of iterations = 2.8 total cpu time spent up to now is 201.3 secs total energy = -604.69664290 Ry Harris-Foulkes estimate = -604.69664604 Ry estimated scf accuracy < 0.00001880 Ry iteration # 12 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.09E-08, avg # of iterations = 4.0 total cpu time spent up to now is 217.4 secs total energy = -604.69665004 Ry Harris-Foulkes estimate = -604.69665004 Ry estimated scf accuracy < 0.00000019 Ry iteration # 13 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 4.0 total cpu time spent up to now is 238.6 secs total energy = -604.69665019 Ry Harris-Foulkes estimate = -604.69665022 Ry estimated scf accuracy < 0.00000023 Ry iteration # 14 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.16E-10, avg # of iterations = 1.0 total cpu time spent up to now is 250.7 secs total energy = -604.69665022 Ry Harris-Foulkes estimate = -604.69665021 Ry estimated scf accuracy < 0.00000003 Ry iteration # 15 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 3.0 total cpu time spent up to now is 266.7 secs total energy = -604.69665025 Ry Harris-Foulkes estimate = -604.69665026 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.22E-11, avg # of iterations = 1.0 total cpu time spent up to now is 275.9 secs total energy = -604.69665025 Ry Harris-Foulkes estimate = -604.69665025 Ry estimated scf accuracy < 0.00000002 Ry iteration # 17 ecut= 47.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 2.05E-11, avg # of iterations = 3.0 total cpu time spent up to now is 292.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7573 PWs) bands (ev): -19.9533 -19.9533 -19.8658 -19.8658 -19.8658 -19.8658 -15.3098 -15.3098 -15.3098 -15.3098 -15.3006 -15.3006 -6.5402 -6.5402 -6.5180 -6.5180 -6.4957 -6.4957 -6.4800 -6.4800 -6.4755 -6.4755 -6.4699 -6.4699 -5.4045 -5.4045 -5.3786 -5.3786 -5.3123 -5.3123 -4.3739 -4.3739 -4.3614 -4.3614 -4.3327 -4.3327 -4.3017 -4.3017 -4.3000 -4.3000 -4.2692 -4.2692 -4.2389 -4.2389 -4.1577 -4.1577 -4.1082 -4.1082 -2.4499 -2.4499 -2.3927 -2.3927 -2.3926 -2.3926 -2.0203 -2.0203 -1.8013 -1.8013 -1.7868 -1.7868 -1.5575 -1.5575 -1.5025 -1.5025 -1.4954 -1.4954 0.6773 0.6773 0.7618 0.7618 0.7644 0.7644 2.5415 2.5415 2.5548 2.5548 2.5811 2.5811 3.2303 3.2303 3.3393 3.3393 3.3483 3.3483 4.5164 4.5164 4.6116 4.6116 4.6393 4.6393 6.3914 6.3914 7.1776 7.1776 7.2144 7.2144 8.3840 8.3840 8.4044 8.4044 9.2139 9.2139 9.9417 9.9417 10.2216 10.2216 10.5297 10.5297 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 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 0.2518 ( 7477 PWs) bands (ev): -19.9392 -19.9392 -19.9044 -19.9044 -19.8408 -19.8408 -15.3099 -15.3099 -15.3086 -15.3085 -15.3039 -15.3038 -6.5312 -6.5253 -6.5183 -6.5059 -6.5004 -6.4915 -6.4863 -6.4816 -6.4804 -6.4745 -6.4728 -6.4723 -5.4163 -5.4040 -5.3706 -5.3395 -5.3290 -5.2955 -4.3717 -4.3613 -4.3613 -4.3435 -4.3399 -4.3358 -4.3053 -4.2958 -4.2954 -4.2829 -4.2791 -4.2603 -4.2288 -4.2184 -4.1913 -4.1756 -4.1477 -4.1292 -2.4171 -2.4133 -2.3630 -2.3566 -2.3226 -2.3210 -2.0985 -2.0949 -2.0580 -2.0534 -1.6139 -1.5945 -1.5458 -1.5429 -1.5327 -1.5140 -1.5106 -1.5096 0.5780 0.5816 0.6197 0.6267 1.3747 1.3815 2.2298 2.2384 2.3107 2.3554 2.3713 2.3863 3.2120 3.2135 3.4336 3.4512 3.5337 3.5339 4.3552 4.3707 4.5704 4.6008 4.7609 4.7815 6.4864 6.5963 6.7483 6.8689 7.7216 7.7341 8.5279 8.5655 8.6927 8.7209 9.3298 9.3579 9.5597 9.9417 9.9505 10.4205 10.4268 10.5930 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 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 ( 7514 PWs) bands (ev): -19.9446 -19.9446 -19.8723 -19.8723 -19.8670 -19.8670 -15.3121 -15.3119 -15.3103 -15.3102 -15.2982 -15.2981 -6.5275 -6.5239 -6.5127 -6.5052 -6.4949 -6.4917 -6.4811 -6.4786 -6.4763 -6.4746 -6.4705 -6.4675 -5.4161 -5.4013 -5.3856 -5.3749 -5.3194 -5.3027 -4.3739 -4.3640 -4.3571 -4.3547 -4.3303 -4.3279 -4.3168 -4.2971 -4.2893 -4.2878 -4.2725 -4.2661 -4.2515 -4.2452 -4.1953 -4.1731 -4.1385 -4.1362 -2.5688 -2.5520 -2.3816 -2.3756 -2.3550 -2.3472 -2.1520 -2.1419 -1.7947 -1.7892 -1.6961 -1.6915 -1.5754 -1.5668 -1.5361 -1.5286 -1.4892 -1.4825 0.5738 0.5773 0.8431 0.8447 1.0481 1.0555 2.4796 2.4899 2.5160 2.5319 2.6966 2.7085 3.2116 3.2224 3.2852 3.2916 3.3667 3.3855 4.3057 4.3235 4.5632 4.5873 4.7376 4.7416 6.5794 6.6776 7.1705 7.2039 7.2605 7.2852 8.1027 8.2525 8.3666 8.5003 9.0251 9.1281 9.6056 9.7531 10.1852 10.3923 10.6582 10.7878 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 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 0.2518 ( 7504 PWs) bands (ev): -19.9330 -19.9329 -19.9020 -19.9020 -19.8486 -19.8486 -15.3142 -15.3141 -15.3075 -15.3074 -15.3010 -15.3009 -6.5216 -6.5129 -6.5108 -6.4972 -6.4970 -6.4847 -6.4838 -6.4821 -6.4811 -6.4746 -6.4720 -6.4692 -5.4291 -5.4038 -5.3671 -5.3462 -5.3123 -5.2981 -4.3806 -4.3614 -4.3474 -4.3437 -4.3384 -4.3147 -4.3109 -4.3022 -4.2925 -4.2861 -4.2749 -4.2607 -4.2485 -4.2286 -4.2108 -4.1823 -4.1686 -4.1517 -2.5322 -2.5267 -2.4886 -2.4799 -2.2920 -2.2796 -2.1071 -2.1022 -1.8862 -1.8794 -1.7069 -1.7017 -1.5629 -1.5587 -1.5279 -1.5192 -1.4674 -1.4600 0.5605 0.5637 0.8215 0.8270 1.3269 1.3344 1.9931 2.0026 2.4365 2.4412 2.6681 2.6813 3.2174 3.2235 3.4658 3.4818 3.5270 3.5318 4.3014 4.3350 4.4745 4.5185 4.7691 4.7761 6.6795 6.7892 6.8918 7.0168 7.5482 7.5799 8.2809 8.4630 8.5928 8.6288 8.9354 9.0877 9.4021 9.7414 9.9586 10.0748 10.3849 10.5095 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 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 ( 7482 PWs) bands (ev): -19.9244 -19.9244 -19.8890 -19.8889 -19.8691 -19.8691 -15.3136 -15.3134 -15.3115 -15.3114 -15.2959 -15.2958 -6.5127 -6.5039 -6.4991 -6.4964 -6.4857 -6.4850 -6.4808 -6.4788 -6.4751 -6.4697 -6.4673 -6.4636 -5.4331 -5.4160 -5.3716 -5.3591 -5.3306 -5.3098 -4.3530 -4.3486 -4.3460 -4.3406 -4.3224 -4.3177 -4.3136 -4.3005 -4.2926 -4.2861 -4.2760 -4.2727 -4.2662 -4.2411 -4.2262 -4.2081 -4.1983 -4.1961 -2.6554 -2.6437 -2.4980 -2.4953 -2.3232 -2.3183 -2.0945 -2.0879 -1.8755 -1.8736 -1.7303 -1.7252 -1.5692 -1.5644 -1.5045 -1.5018 -1.4657 -1.4605 0.5282 0.5291 1.0424 1.0434 1.3502 1.3531 2.4670 2.4723 2.5074 2.5183 2.6769 2.6857 3.2159 3.2301 3.3318 3.3365 3.4448 3.4541 4.0721 4.0890 4.4242 4.4399 4.7947 4.8005 6.9126 7.0642 7.1185 7.2092 7.4270 7.4649 7.9307 8.0916 8.4134 8.5181 8.8102 9.0010 9.0989 9.2956 10.0941 10.2193 10.3432 10.5231 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 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 0.2518 ( 7493 PWs) bands (ev): -19.9212 -19.9211 -19.8945 -19.8945 -19.8665 -19.8665 -15.3188 -15.3187 -15.3064 -15.3062 -15.2980 -15.2979 -6.5084 -6.5031 -6.5001 -6.4928 -6.4851 -6.4822 -6.4799 -6.4791 -6.4716 -6.4695 -6.4653 -6.4639 -5.4364 -5.4012 -5.3648 -5.3525 -5.3102 -5.3086 -4.3630 -4.3533 -4.3434 -4.3345 -4.3199 -4.3127 -4.3024 -4.2984 -4.2914 -4.2821 -4.2731 -4.2704 -4.2593 -4.2534 -4.2223 -4.2130 -4.2105 -4.2012 -2.6902 -2.6791 -2.5950 -2.5903 -2.2627 -2.2577 -1.9893 -1.9856 -1.9448 -1.9354 -1.6973 -1.6871 -1.6015 -1.5980 -1.5371 -1.5311 -1.4333 -1.4259 0.5850 0.5888 1.0897 1.0926 1.2123 1.2182 2.1802 2.1970 2.5295 2.5425 2.5745 2.5835 3.3769 3.3818 3.4785 3.4957 3.6079 3.6120 4.0545 4.0650 4.4568 4.4670 4.7401 4.7519 6.9601 7.0260 7.2215 7.3289 7.4184 7.4611 8.1174 8.1691 8.2035 8.3036 8.7229 8.7847 9.2739 9.4556 9.9193 9.9487 10.2437 10.2875 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 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 ( 7491 PWs) bands (ev): -19.9297 -19.9297 -19.8836 -19.8836 -19.8694 -19.8694 -15.3134 -15.3132 -15.3111 -15.3110 -15.2963 -15.2963 -6.5132 -6.5115 -6.5024 -6.4976 -6.4874 -6.4858 -6.4811 -6.4793 -6.4723 -6.4717 -6.4667 -6.4657 -5.4213 -5.4122 -5.3788 -5.3725 -5.3214 -5.3123 -4.3554 -4.3540 -4.3455 -4.3436 -4.3246 -4.3221 -4.3164 -4.3059 -4.2932 -4.2884 -4.2728 -4.2719 -4.2573 -4.2482 -4.2215 -4.2012 -4.1840 -4.1724 -2.6348 -2.6186 -2.4159 -2.4139 -2.3679 -2.3635 -2.1718 -2.1656 -1.7899 -1.7827 -1.7763 -1.7757 -1.5573 -1.5501 -1.4988 -1.4915 -1.4802 -1.4734 0.6118 0.6133 0.9309 0.9342 1.2679 1.2706 2.4685 2.4710 2.5098 2.5187 2.7527 2.7662 3.2012 3.2344 3.2371 3.2613 3.4276 3.4472 4.1598 4.1651 4.4847 4.4928 4.7482 4.7556 6.8560 7.0443 7.1608 7.2271 7.3488 7.3768 8.0159 8.1449 8.3001 8.4757 8.8812 9.0258 9.2411 9.4342 9.9396 10.0373 10.3991 10.4882 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 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 0.2518 ( 7484 PWs) bands (ev): -19.9226 -19.9225 -19.8986 -19.8986 -19.8612 -19.8612 -15.3187 -15.3186 -15.3056 -15.3054 -15.2987 -15.2986 -6.5129 -6.5056 -6.5024 -6.4911 -6.4886 -6.4831 -6.4809 -6.4772 -6.4728 -6.4712 -6.4664 -6.4655 -5.4346 -5.3917 -5.3846 -5.3497 -5.3150 -5.2951 -4.3676 -4.3504 -4.3438 -4.3394 -4.3219 -4.3195 -4.3062 -4.3014 -4.2951 -4.2781 -4.2742 -4.2703 -4.2649 -4.2452 -4.2287 -4.2090 -4.1896 -4.1797 -2.6725 -2.6690 -2.5407 -2.5369 -2.2991 -2.2970 -2.0253 -2.0212 -1.8794 -1.8750 -1.7242 -1.7194 -1.6078 -1.6053 -1.5373 -1.5321 -1.4217 -1.4159 0.6925 0.6955 0.9432 0.9468 1.1796 1.1864 2.1501 2.1563 2.4690 2.4804 2.6845 2.6872 3.3310 3.3363 3.5135 3.5222 3.5541 3.5633 4.1281 4.1361 4.4857 4.5097 4.7161 4.7261 6.9283 6.9843 7.1928 7.2694 7.3582 7.4124 8.0386 8.1624 8.3243 8.3710 8.6882 8.7776 9.4600 9.7088 9.9992 10.1573 10.4568 10.5660 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 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 ( 7468 PWs) bands (ev): -19.9133 -19.9133 -19.8976 -19.8976 -19.8711 -19.8711 -15.3132 -15.3132 -15.3120 -15.3120 -15.2956 -15.2956 -6.5085 -6.5077 -6.5036 -6.4912 -6.4832 -6.4830 -6.4756 -6.4747 -6.4728 -6.4667 -6.4633 -6.4622 -5.4228 -5.4108 -5.3791 -5.3588 -5.3355 -5.3290 -4.3509 -4.3417 -4.3354 -4.3329 -4.3209 -4.3157 -4.3094 -4.3037 -4.2960 -4.2948 -4.2710 -4.2681 -4.2539 -4.2533 -4.2442 -4.2349 -4.2027 -4.1990 -2.6465 -2.6423 -2.4674 -2.4616 -2.3799 -2.3728 -2.1424 -2.1392 -1.8784 -1.8783 -1.7873 -1.7872 -1.5116 -1.5091 -1.4994 -1.4967 -1.4635 -1.4610 0.6437 0.6440 1.0813 1.0846 1.2956 1.2980 2.4833 2.4847 2.5146 2.5172 2.6743 2.6767 3.2760 3.2856 3.3093 3.3257 3.4506 3.4578 4.1137 4.1156 4.3519 4.3603 4.7602 4.7658 7.0282 7.1038 7.2158 7.2573 7.4698 7.4972 8.0212 8.0980 8.3105 8.4717 8.7896 8.7970 9.1454 9.1849 9.8279 9.8711 9.9370 10.0237 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 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 0.2518 ( 7473 PWs) bands (ev): -19.9153 -19.9153 -19.8923 -19.8923 -19.8741 -19.8740 -15.3209 -15.3208 -15.3045 -15.3043 -15.2978 -15.2977 -6.5092 -6.5029 -6.5015 -6.4897 -6.4847 -6.4818 -6.4748 -6.4724 -6.4695 -6.4663 -6.4626 -6.4603 -5.4391 -5.4059 -5.3639 -5.3513 -5.3161 -5.3089 -4.3514 -4.3416 -4.3318 -4.3300 -4.3189 -4.3136 -4.3021 -4.2992 -4.2931 -4.2871 -4.2784 -4.2708 -4.2606 -4.2544 -4.2486 -4.2381 -4.2107 -4.1914 -2.7319 -2.7268 -2.5726 -2.5691 -2.2906 -2.2875 -2.0244 -2.0223 -1.9113 -1.9032 -1.7226 -1.7191 -1.6136 -1.6080 -1.5471 -1.5445 -1.3950 -1.3923 0.7394 0.7428 1.0471 1.0480 1.1676 1.1694 2.3404 2.3558 2.4286 2.4312 2.5462 2.5546 3.4249 3.4420 3.5179 3.5287 3.6257 3.6333 3.9770 3.9823 4.4960 4.5095 4.7073 4.7191 7.0712 7.1397 7.2021 7.2786 7.4749 7.4913 8.0260 8.0318 8.1176 8.1713 8.4694 8.5331 9.5835 9.6888 9.9818 10.0683 10.3977 10.5094 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 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 0.2309-0.2518 ( 7504 PWs) bands (ev): -19.9323 -19.9323 -19.9030 -19.9030 -19.8483 -19.8483 -15.3151 -15.3150 -15.3067 -15.3066 -15.3009 -15.3008 -6.5210 -6.5190 -6.5101 -6.4979 -6.4920 -6.4864 -6.4841 -6.4808 -6.4795 -6.4741 -6.4729 -6.4686 -5.4206 -5.4019 -5.3763 -5.3511 -5.3115 -5.2968 -4.3821 -4.3556 -4.3505 -4.3421 -4.3312 -4.3216 -4.3074 -4.3007 -4.2996 -4.2858 -4.2787 -4.2630 -4.2402 -4.2342 -4.2098 -4.1896 -4.1659 -4.1444 -2.5696 -2.5630 -2.4561 -2.4490 -2.2842 -2.2797 -2.1024 -2.0967 -1.9011 -1.8959 -1.6421 -1.6395 -1.6135 -1.6050 -1.5355 -1.5258 -1.4639 -1.4519 0.6785 0.6823 0.7164 0.7208 1.2423 1.2497 2.0609 2.0760 2.3916 2.3960 2.7497 2.7567 3.2106 3.2220 3.4476 3.4661 3.5354 3.5442 4.2791 4.3135 4.5908 4.6175 4.6479 4.6637 6.6485 6.7943 6.8828 7.0401 7.5506 7.5760 8.2321 8.3456 8.5367 8.5684 9.1532 9.1879 9.4062 9.8088 10.1638 10.3314 10.5123 10.6628 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 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 0.4619-0.2518 ( 7493 PWs) bands (ev): -19.9191 -19.9191 -19.8982 -19.8982 -19.8648 -19.8648 -15.3195 -15.3194 -15.3059 -15.3057 -15.2977 -15.2976 -6.5133 -6.5019 -6.4960 -6.4938 -6.4901 -6.4830 -6.4792 -6.4761 -6.4721 -6.4689 -6.4645 -6.4612 -5.4215 -5.4035 -5.3710 -5.3615 -5.3224 -5.2971 -4.3632 -4.3534 -4.3364 -4.3348 -4.3209 -4.3078 -4.3020 -4.2946 -4.2875 -4.2850 -4.2800 -4.2736 -4.2670 -4.2572 -4.2287 -4.2145 -4.2029 -4.1917 -2.7137 -2.7052 -2.5761 -2.5744 -2.2568 -2.2513 -2.0375 -2.0300 -1.8589 -1.8557 -1.7152 -1.7136 -1.6152 -1.6091 -1.5349 -1.5258 -1.4357 -1.4273 0.6796 0.6814 1.0251 1.0270 1.1032 1.1048 2.2997 2.3037 2.4130 2.4264 2.6642 2.6723 3.4099 3.4141 3.4814 3.5015 3.6239 3.6283 4.0517 4.0700 4.4521 4.4611 4.6782 4.6847 6.9799 7.0116 7.2214 7.2330 7.4324 7.4797 8.0132 8.0564 8.2172 8.2896 8.8450 8.9111 9.3047 9.4720 9.9946 10.1127 10.7422 10.7895 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 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 6.0047 ev ! total energy = -604.69665026 Ry Harris-Foulkes estimate = -604.69665026 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -210.40536640 Ry hartree contribution = 159.77573979 Ry xc contribution = -157.69175832 Ry ewald contribution = -396.37526533 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 17 iterations Writing output data file TlNO2.save init_run : 8.33s CPU 18.93s WALL ( 1 calls) electrons : 239.58s CPU 244.30s WALL ( 1 calls) Called by init_run: wfcinit : 3.47s CPU 4.45s WALL ( 1 calls) potinit : 0.43s CPU 1.80s WALL ( 1 calls) Called by electrons: c_bands : 204.06s CPU 206.76s WALL ( 17 calls) sum_band : 27.20s CPU 27.57s WALL ( 17 calls) v_of_rho : 0.47s CPU 1.21s WALL ( 18 calls) v_h : 0.09s CPU 0.10s WALL ( 18 calls) v_xc : 0.37s CPU 0.84s WALL ( 18 calls) newd : 7.71s CPU 7.76s WALL ( 18 calls) mix_rho : 0.62s CPU 1.68s WALL ( 17 calls) Called by c_bands: init_us_2 : 0.21s CPU 0.29s WALL ( 420 calls) cegterg : 199.29s CPU 201.69s WALL ( 204 calls) Called by sum_band: sum_band:bec : 2.34s CPU 2.36s WALL ( 204 calls) addusdens : 2.99s CPU 2.99s WALL ( 17 calls) Called by *egterg: h_psi : 93.09s CPU 94.65s WALL ( 783 calls) s_psi : 10.75s CPU 10.85s WALL ( 783 calls) g_psi : 0.18s CPU 0.18s WALL ( 567 calls) cdiaghg : 61.23s CPU 61.26s WALL ( 771 calls) cegterg:over : 15.95s CPU 15.93s WALL ( 567 calls) cegterg:upda : 4.79s CPU 4.86s WALL ( 567 calls) cegterg:last : 2.53s CPU 2.56s WALL ( 204 calls) Called by h_psi: h_psi:vloc : 70.95s CPU 71.51s WALL ( 783 calls) h_psi:vnl : 21.94s CPU 22.89s WALL ( 783 calls) add_vuspsi : 8.69s CPU 8.92s WALL ( 783 calls) General routines calbec : 18.47s CPU 19.16s WALL ( 987 calls) fft : 0.87s CPU 2.65s WALL ( 542 calls) ffts : 0.07s CPU 0.07s WALL ( 140 calls) fftw : 81.55s CPU 81.09s WALL ( 273932 calls) interpolate : 0.25s CPU 0.27s WALL ( 140 calls) Parallel routines fft_scatter : 51.14s CPU 50.15s WALL ( 274614 calls) PWSCF : 4m15.19s CPU 5m 0.43s WALL This run was terminated on: 9:26: 6 18Dec2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=