Program PWSCF v.5.3.0 (svn rev. 11974) starts on 30Jan2017 at 11:12:57 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S renormalized file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 117 74 20 8599 4297 618 Max 118 75 21 8604 4335 622 Sum 4241 2681 739 309663 155259 22331 bravais-lattice index = 14 lattice parameter (alat) = 11.2288 a.u. unit-cell volume = 3249.3384 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 136.00 number of Kohn-Sham states= 164 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 317.0000 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)= 11.228752 celldm(2)= 1.355436 celldm(3)= 1.767587 celldm(4)= 0.018325 celldm(5)= -0.226311 celldm(6)= -0.179661 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.243519 1.333381 0.000000 ) a(3) = ( -0.400025 -0.040131 1.721259 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.182632 0.236661 ) b(2) = ( 0.000000 0.749973 0.017485 ) b(3) = ( 0.000000 0.000000 0.580970 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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 As 5.00 74.92160 As( 1.00) I 7.00 126.90450 I( 1.00) F 7.00 18.99840 F( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 19 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.1936567), wk = 0.0555556 k( 3) = ( 0.0000000 0.2499910 0.0058285), wk = 0.0555556 k( 4) = ( 0.0000000 0.2499910 0.1994852), wk = 0.0555556 k( 5) = ( 0.0000000 0.2499910 -0.1878282), wk = 0.0555556 k( 6) = ( 0.2500000 0.0456581 0.0591651), wk = 0.0555556 k( 7) = ( 0.2500000 0.0456581 0.2528218), wk = 0.0555556 k( 8) = ( 0.2500000 0.0456581 -0.1344916), wk = 0.0555556 k( 9) = ( 0.2500000 0.2956492 0.0649936), wk = 0.0555556 k( 10) = ( 0.2500000 0.2956492 0.2586503), wk = 0.0555556 k( 11) = ( 0.2500000 0.2956492 -0.1286631), wk = 0.0555556 k( 12) = ( 0.2500000 -0.2043329 0.0533366), wk = 0.0555556 k( 13) = ( 0.2500000 -0.2043329 0.2469933), wk = 0.0555556 k( 14) = ( 0.2500000 -0.2043329 -0.1403201), wk = 0.0555556 k( 15) = ( -0.5000000 -0.0913162 -0.1183303), wk = 0.0277778 k( 16) = ( -0.5000000 -0.0913162 0.0753264), wk = 0.0555556 k( 17) = ( -0.5000000 0.1586748 -0.1125018), wk = 0.0555556 k( 18) = ( -0.5000000 0.1586748 0.0811549), wk = 0.0555556 k( 19) = ( -0.5000000 0.1586748 -0.3061585), wk = 0.0555556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0555556 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0555556 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0555556 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0555556 k( 6) = ( 0.2500000 -0.0000000 0.0000000), wk = 0.0555556 k( 7) = ( 0.2500000 -0.0000000 0.3333333), wk = 0.0555556 k( 8) = ( 0.2500000 -0.0000000 -0.3333333), wk = 0.0555556 k( 9) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0555556 k( 10) = ( 0.2500000 0.3333333 0.3333333), wk = 0.0555556 k( 11) = ( 0.2500000 0.3333333 -0.3333333), wk = 0.0555556 k( 12) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.2500000 -0.3333333 0.3333333), wk = 0.0555556 k( 14) = ( 0.2500000 -0.3333333 -0.3333333), wk = 0.0555556 k( 15) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0277778 k( 16) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0555556 k( 17) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0555556 k( 18) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0555556 k( 19) = ( -0.5000000 0.3333333 -0.3333333), wk = 0.0555556 Dense grid: 309663 G-vectors FFT dimensions: ( 64, 90, 120) Smooth grid: 155259 G-vectors FFT dimensions: ( 54, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.76 Mb ( 1104, 164) NL pseudopotentials 3.37 Mb ( 552, 400) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.07 Mb ( 8601) G-vector shells 0.07 Mb ( 8567) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 11.05 Mb ( 1104, 656) Each subspace H/S matrix 0.41 Mb ( 164, 164) Each matrix 2.00 Mb ( 400, 2, 164) Arrays for rho mixing 2.81 Mb ( 23040, 8) Initial potential from superposition of free atoms starting charge 135.99907, renormalised to 136.00000 Starting wfc are 160 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.9 secs per-process dynamical memory: 110.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.7 total cpu time spent up to now is 41.3 secs total energy = -824.70087642 Ry Harris-Foulkes estimate = -826.56801231 Ry estimated scf accuracy < 2.44366702 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-03, avg # of iterations = 4.4 total cpu time spent up to now is 73.1 secs total energy = -825.25514001 Ry Harris-Foulkes estimate = -826.34652912 Ry estimated scf accuracy < 2.15097031 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.58E-03, avg # of iterations = 2.0 total cpu time spent up to now is 96.3 secs total energy = -825.71628019 Ry Harris-Foulkes estimate = -825.75346307 Ry estimated scf accuracy < 0.06826536 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-05, avg # of iterations = 5.9 total cpu time spent up to now is 130.7 secs total energy = -825.73410999 Ry Harris-Foulkes estimate = -825.74863480 Ry estimated scf accuracy < 0.03368234 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-05, avg # of iterations = 4.9 total cpu time spent up to now is 156.3 secs total energy = -825.74018734 Ry Harris-Foulkes estimate = -825.74178856 Ry estimated scf accuracy < 0.00336046 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-06, avg # of iterations = 4.7 total cpu time spent up to now is 185.6 secs total energy = -825.74099304 Ry Harris-Foulkes estimate = -825.74121407 Ry estimated scf accuracy < 0.00049797 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 2.0 total cpu time spent up to now is 206.3 secs total energy = -825.74110656 Ry Harris-Foulkes estimate = -825.74112437 Ry estimated scf accuracy < 0.00004173 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.07E-08, avg # of iterations = 2.8 total cpu time spent up to now is 232.2 secs total energy = -825.74111681 Ry Harris-Foulkes estimate = -825.74112031 Ry estimated scf accuracy < 0.00000787 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.79E-09, avg # of iterations = 2.1 total cpu time spent up to now is 256.2 secs total energy = -825.74111887 Ry Harris-Foulkes estimate = -825.74111910 Ry estimated scf accuracy < 0.00000080 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.88E-10, avg # of iterations = 2.0 total cpu time spent up to now is 279.7 secs total energy = -825.74111903 Ry Harris-Foulkes estimate = -825.74111906 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.95E-11, avg # of iterations = 2.1 total cpu time spent up to now is 305.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19413 PWs) bands (ev): -23.9289 -23.9289 -23.9201 -23.9201 -22.2814 -22.2814 -22.2687 -22.2687 -21.9788 -21.9788 -21.9736 -21.9736 -21.7972 -21.7972 -21.7854 -21.7854 -21.2484 -21.2484 -21.2402 -21.2402 -21.0337 -21.0337 -21.0270 -21.0270 -12.8668 -12.8668 -12.8376 -12.8376 -10.5715 -10.5715 -10.4997 -10.4997 -9.4876 -9.4876 -9.3644 -9.3644 -9.1996 -9.1996 -9.1890 -9.1890 -5.7842 -5.7842 -5.7762 -5.7762 -5.6769 -5.6769 -5.6674 -5.6674 -5.5433 -5.5433 -5.4493 -5.4493 -4.0409 -4.0409 -3.9763 -3.9763 -3.7061 -3.7061 -3.5899 -3.5899 -3.5106 -3.5106 -3.4549 -3.4549 -3.2861 -3.2861 -3.0517 -3.0517 -2.9905 -2.9905 -2.8628 -2.8628 -2.6988 -2.6988 -2.6451 -2.6451 -2.5074 -2.5074 -2.3698 -2.3698 -2.2806 -2.2806 -2.1919 -2.1919 -2.1610 -2.1610 -2.0851 -2.0851 -2.0705 -2.0705 -2.0047 -2.0047 -1.9779 -1.9779 -1.8987 -1.8987 -1.7551 -1.7551 -1.7387 -1.7387 -1.6799 -1.6799 -1.6302 -1.6302 -1.2382 -1.2382 -1.2089 -1.2089 -1.1697 -1.1697 -1.0874 -1.0874 -1.0652 -1.0652 -1.0473 -1.0473 -0.9950 -0.9950 -0.9738 -0.9738 -0.2165 -0.2165 0.1153 0.1153 0.1286 0.1286 0.3070 0.3070 0.6559 0.6559 0.8519 0.8519 1.1592 1.1592 1.4495 1.4495 2.9942 2.9942 3.0632 3.0632 3.3402 3.3402 3.3677 3.3677 6.0668 6.0668 6.6126 6.6126 7.5524 7.5524 8.2102 8.2102 8.4298 8.4298 8.8822 8.8822 8.8919 8.8919 9.0604 9.0604 9.1653 9.1653 9.4784 9.4784 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.1937 ( 19394 PWs) bands (ev): -23.9288 -23.9288 -23.9202 -23.9202 -22.2813 -22.2813 -22.2688 -22.2688 -21.9788 -21.9788 -21.9736 -21.9736 -21.7972 -21.7972 -21.7854 -21.7854 -21.2484 -21.2484 -21.2402 -21.2402 -21.0337 -21.0337 -21.0270 -21.0270 -12.8594 -12.8594 -12.8425 -12.8425 -10.5610 -10.5610 -10.5240 -10.5240 -9.4884 -9.4884 -9.4261 -9.4261 -9.1966 -9.1966 -9.1087 -9.1087 -5.7852 -5.7852 -5.7633 -5.7633 -5.6759 -5.6759 -5.6679 -5.6679 -5.5313 -5.5313 -5.4489 -5.4489 -4.0551 -4.0551 -3.9561 -3.9561 -3.6520 -3.6520 -3.5551 -3.5551 -3.4843 -3.4843 -3.4620 -3.4620 -3.3523 -3.3523 -3.2463 -3.2463 -3.0659 -3.0659 -2.9614 -2.9614 -2.6574 -2.6574 -2.6099 -2.6099 -2.5188 -2.5188 -2.4280 -2.4280 -2.2411 -2.2411 -2.2090 -2.2090 -2.1773 -2.1773 -2.1288 -2.1288 -2.0417 -2.0417 -1.9813 -1.9813 -1.8639 -1.8639 -1.8489 -1.8489 -1.7168 -1.7168 -1.6847 -1.6847 -1.6732 -1.6732 -1.5785 -1.5785 -1.2532 -1.2532 -1.2208 -1.2208 -1.1702 -1.1702 -1.0792 -1.0792 -1.0666 -1.0666 -1.0336 -1.0336 -0.9777 -0.9777 -0.9492 -0.9492 -0.1371 -0.1371 0.0492 0.0492 0.1183 0.1183 0.2501 0.2501 0.7158 0.7158 0.8025 0.8025 1.2439 1.2439 1.4039 1.4039 2.9501 2.9501 3.0317 3.0317 3.2760 3.2760 3.3216 3.3216 6.2621 6.2621 6.5700 6.5700 7.5925 7.5925 8.0061 8.0061 8.5906 8.5906 8.8145 8.8145 8.8616 8.8616 9.0114 9.0114 9.1974 9.1974 9.4100 9.4100 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.0058 ( 19401 PWs) bands (ev): -23.9266 -23.9266 -23.9222 -23.9222 -22.2814 -22.2814 -22.2690 -22.2690 -21.9787 -21.9787 -21.9737 -21.9737 -21.7973 -21.7973 -21.7854 -21.7854 -21.2463 -21.2463 -21.2421 -21.2421 -21.0332 -21.0332 -21.0274 -21.0274 -12.8585 -12.8585 -12.8424 -12.8424 -10.5570 -10.5570 -10.5185 -10.5185 -9.5257 -9.5257 -9.3678 -9.3678 -9.2260 -9.2260 -9.1185 -9.1185 -5.8055 -5.8055 -5.7713 -5.7713 -5.6941 -5.6941 -5.6600 -5.6600 -5.5431 -5.5431 -5.4487 -5.4487 -3.9161 -3.9161 -3.8163 -3.8163 -3.6950 -3.6950 -3.5970 -3.5970 -3.5018 -3.5018 -3.4521 -3.4521 -3.3269 -3.3269 -3.2140 -3.2140 -3.0561 -3.0561 -3.0342 -3.0342 -2.7968 -2.7968 -2.7206 -2.7206 -2.5454 -2.5454 -2.5042 -2.5042 -2.2193 -2.2193 -2.1589 -2.1589 -2.0850 -2.0850 -2.0586 -2.0586 -1.9794 -1.9794 -1.9193 -1.9193 -1.8335 -1.8335 -1.7846 -1.7846 -1.7458 -1.7458 -1.7015 -1.7015 -1.6785 -1.6785 -1.6316 -1.6316 -1.2790 -1.2790 -1.2496 -1.2496 -1.1898 -1.1898 -1.1095 -1.1095 -1.0623 -1.0623 -1.0374 -1.0374 -0.9949 -0.9949 -0.9708 -0.9708 -0.1537 -0.1537 0.0751 0.0751 0.1477 0.1477 0.1996 0.1996 0.7134 0.7134 0.8222 0.8222 1.2276 1.2276 1.3677 1.3677 2.9362 2.9362 3.0283 3.0283 3.2516 3.2516 3.4265 3.4265 6.3358 6.3358 6.6222 6.6222 7.6940 7.6940 8.0712 8.0712 8.5533 8.5533 8.8118 8.8118 8.8417 8.8417 9.0046 9.0046 9.1795 9.1795 9.4119 9.4119 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.1995 ( 19399 PWs) bands (ev): -23.9266 -23.9266 -23.9223 -23.9223 -22.2815 -22.2815 -22.2690 -22.2690 -21.9787 -21.9787 -21.9737 -21.9737 -21.7973 -21.7973 -21.7854 -21.7854 -21.2462 -21.2462 -21.2421 -21.2421 -21.0332 -21.0332 -21.0274 -21.0274 -12.8541 -12.8541 -12.8441 -12.8441 -10.5753 -10.5753 -10.5125 -10.5125 -9.5425 -9.5425 -9.4001 -9.4001 -9.2123 -9.2123 -9.0643 -9.0643 -5.7984 -5.7984 -5.7790 -5.7790 -5.6802 -5.6802 -5.6576 -5.6576 -5.5350 -5.5350 -5.4456 -5.4456 -3.9033 -3.9033 -3.7917 -3.7917 -3.7125 -3.7125 -3.5580 -3.5580 -3.4712 -3.4712 -3.4501 -3.4501 -3.3937 -3.3937 -3.3196 -3.3196 -3.0872 -3.0872 -2.9987 -2.9987 -2.9153 -2.9153 -2.8703 -2.8703 -2.5709 -2.5709 -2.5031 -2.5031 -2.1582 -2.1582 -2.1174 -2.1174 -2.0835 -2.0835 -2.0173 -2.0173 -1.9042 -1.9042 -1.8755 -1.8755 -1.8279 -1.8279 -1.7926 -1.7926 -1.7079 -1.7079 -1.6858 -1.6858 -1.6679 -1.6679 -1.5703 -1.5703 -1.3129 -1.3129 -1.2325 -1.2325 -1.2017 -1.2017 -1.0945 -1.0945 -1.0611 -1.0611 -1.0350 -1.0350 -0.9762 -0.9762 -0.9478 -0.9478 -0.1113 -0.1113 0.0249 0.0249 0.1164 0.1164 0.2232 0.2232 0.7408 0.7408 0.7846 0.7846 1.2502 1.2502 1.3616 1.3616 2.9001 2.9001 3.0113 3.0113 3.2012 3.2012 3.3589 3.3589 6.4665 6.4665 6.6494 6.6494 7.7414 7.7414 7.9328 7.9328 8.5793 8.5793 8.7532 8.7532 8.9502 8.9502 9.0370 9.0370 9.2008 9.2008 9.2848 9.2848 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.1878 ( 19428 PWs) bands (ev): -23.9266 -23.9266 -23.9223 -23.9223 -22.2814 -22.2814 -22.2690 -22.2690 -21.9788 -21.9788 -21.9737 -21.9737 -21.7973 -21.7973 -21.7854 -21.7854 -21.2463 -21.2463 -21.2420 -21.2420 -21.0332 -21.0332 -21.0275 -21.0275 -12.8596 -12.8596 -12.8384 -12.8384 -10.5928 -10.5928 -10.4936 -10.4936 -9.5402 -9.5402 -9.4125 -9.4125 -9.1946 -9.1946 -9.0736 -9.0736 -5.8009 -5.8009 -5.7700 -5.7700 -5.6842 -5.6842 -5.6599 -5.6599 -5.5374 -5.5374 -5.4445 -5.4445 -3.9131 -3.9131 -3.7999 -3.7999 -3.6270 -3.6270 -3.5955 -3.5955 -3.5360 -3.5360 -3.4646 -3.4646 -3.3788 -3.3788 -3.2224 -3.2224 -3.1089 -3.1089 -3.0435 -3.0435 -2.9635 -2.9635 -2.8135 -2.8135 -2.5674 -2.5674 -2.5206 -2.5206 -2.1631 -2.1631 -2.1053 -2.1053 -2.0663 -2.0663 -2.0483 -2.0483 -1.9044 -1.9044 -1.8598 -1.8598 -1.8360 -1.8360 -1.7838 -1.7838 -1.7041 -1.7041 -1.6844 -1.6844 -1.6456 -1.6456 -1.5966 -1.5966 -1.3208 -1.3208 -1.2288 -1.2288 -1.2049 -1.2049 -1.0878 -1.0878 -1.0650 -1.0650 -1.0298 -1.0298 -0.9686 -0.9686 -0.9528 -0.9528 -0.1725 -0.1725 0.0313 0.0313 0.1726 0.1726 0.2650 0.2650 0.6824 0.6824 0.8154 0.8154 1.1713 1.1713 1.4200 1.4200 2.9202 2.9202 2.9848 2.9848 3.2008 3.2008 3.3648 3.3648 6.4759 6.4759 6.6304 6.6304 7.6121 7.6121 8.1377 8.1377 8.5703 8.5703 8.7079 8.7079 8.9067 8.9067 9.0087 9.0087 9.1783 9.1783 9.4569 9.4569 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0457 0.0592 ( 19424 PWs) bands (ev): -23.9263 -23.9263 -23.9192 -23.9192 -22.2812 -22.2812 -22.2687 -22.2687 -21.9809 -21.9809 -21.9763 -21.9763 -21.7989 -21.7989 -21.7859 -21.7859 -21.2458 -21.2458 -21.2387 -21.2387 -21.0376 -21.0376 -21.0266 -21.0266 -12.8478 -12.8478 -12.8238 -12.8238 -10.5941 -10.5941 -10.5318 -10.5318 -9.4970 -9.4970 -9.3736 -9.3736 -9.2057 -9.2057 -9.1626 -9.1626 -5.7892 -5.7892 -5.7819 -5.7819 -5.6666 -5.6666 -5.6599 -5.6599 -5.5421 -5.5421 -5.4511 -5.4511 -3.9481 -3.9481 -3.8570 -3.8570 -3.7165 -3.7165 -3.6110 -3.6110 -3.5059 -3.5059 -3.4146 -3.4146 -3.2289 -3.2289 -3.1685 -3.1685 -2.9979 -2.9979 -2.9383 -2.9383 -2.8472 -2.8472 -2.7041 -2.7041 -2.5738 -2.5738 -2.4566 -2.4566 -2.2431 -2.2431 -2.1438 -2.1438 -2.0961 -2.0961 -2.0698 -2.0698 -2.0043 -2.0043 -1.9256 -1.9256 -1.8938 -1.8938 -1.8599 -1.8599 -1.7794 -1.7794 -1.7517 -1.7517 -1.7262 -1.7262 -1.6621 -1.6621 -1.3468 -1.3468 -1.2614 -1.2614 -1.2134 -1.2134 -1.1596 -1.1596 -1.0609 -1.0609 -1.0411 -1.0411 -0.9997 -0.9997 -0.9719 -0.9719 -0.1310 -0.1310 0.0988 0.0988 0.1770 0.1770 0.4123 0.4123 0.6799 0.6799 0.9327 0.9327 1.2274 1.2274 1.4172 1.4172 2.9465 2.9465 3.0291 3.0291 3.3067 3.3067 3.3843 3.3843 6.3752 6.3752 6.6533 6.6533 7.8783 7.8783 8.3052 8.3052 8.6576 8.6576 8.6938 8.6938 8.8839 8.8839 8.9569 8.9569 9.0279 9.0279 9.3552 9.3552 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0457 0.2528 ( 19396 PWs) bands (ev): -23.9262 -23.9262 -23.9193 -23.9193 -22.2811 -22.2811 -22.2687 -22.2687 -21.9809 -21.9809 -21.9763 -21.9763 -21.7990 -21.7990 -21.7859 -21.7859 -21.2459 -21.2459 -21.2386 -21.2386 -21.0376 -21.0376 -21.0266 -21.0266 -12.8407 -12.8407 -12.8284 -12.8284 -10.5932 -10.5932 -10.5417 -10.5417 -9.5201 -9.5201 -9.4311 -9.4311 -9.1774 -9.1774 -9.0939 -9.0939 -5.7906 -5.7906 -5.7674 -5.7674 -5.6655 -5.6655 -5.6557 -5.6557 -5.5418 -5.5418 -5.4457 -5.4457 -3.9352 -3.9352 -3.8499 -3.8499 -3.6620 -3.6620 -3.6017 -3.6017 -3.5104 -3.5104 -3.4293 -3.4293 -3.3057 -3.3057 -3.2527 -3.2527 -3.0707 -3.0707 -3.0016 -3.0016 -2.8254 -2.8254 -2.7959 -2.7959 -2.5862 -2.5862 -2.4988 -2.4988 -2.1895 -2.1895 -2.1553 -2.1553 -2.0622 -2.0622 -2.0054 -2.0054 -1.9484 -1.9484 -1.9058 -1.9058 -1.8725 -1.8725 -1.8596 -1.8596 -1.7652 -1.7652 -1.7460 -1.7460 -1.6679 -1.6679 -1.6179 -1.6179 -1.3699 -1.3699 -1.2497 -1.2497 -1.2004 -1.2004 -1.1552 -1.1552 -1.0629 -1.0629 -1.0292 -1.0292 -0.9865 -0.9865 -0.9542 -0.9542 -0.0937 -0.0937 0.0795 0.0795 0.1832 0.1832 0.3333 0.3333 0.7486 0.7486 0.8837 0.8837 1.2878 1.2878 1.3968 1.3968 2.9268 2.9268 2.9728 2.9728 3.2230 3.2230 3.3572 3.3572 6.5291 6.5291 6.6406 6.6406 7.9119 7.9119 8.2750 8.2750 8.5475 8.5475 8.6738 8.6738 8.8072 8.8072 8.9689 8.9689 9.0949 9.0949 9.4025 9.4025 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.0457-0.1345 ( 19391 PWs) bands (ev): -23.9262 -23.9262 -23.9193 -23.9193 -22.2811 -22.2811 -22.2687 -22.2687 -21.9809 -21.9809 -21.9763 -21.9763 -21.7990 -21.7990 -21.7859 -21.7859 -21.2459 -21.2459 -21.2386 -21.2386 -21.0376 -21.0376 -21.0266 -21.0266 -12.8436 -12.8436 -12.8256 -12.8256 -10.5806 -10.5806 -10.5560 -10.5560 -9.5130 -9.5130 -9.4117 -9.4117 -9.2008 -9.2008 -9.0981 -9.0981 -5.7912 -5.7912 -5.7681 -5.7681 -5.6645 -5.6645 -5.6547 -5.6547 -5.5337 -5.5337 -5.4438 -5.4438 -3.9573 -3.9573 -3.8489 -3.8489 -3.6725 -3.6725 -3.5922 -3.5922 -3.5019 -3.5019 -3.3873 -3.3873 -3.3467 -3.3467 -3.2387 -3.2387 -3.0770 -3.0770 -2.9854 -2.9854 -2.8553 -2.8553 -2.7854 -2.7854 -2.5750 -2.5750 -2.5098 -2.5098 -2.1909 -2.1909 -2.1432 -2.1432 -2.0697 -2.0697 -2.0298 -2.0298 -1.9494 -1.9494 -1.9086 -1.9086 -1.8774 -1.8774 -1.8455 -1.8455 -1.7835 -1.7835 -1.7507 -1.7507 -1.6865 -1.6865 -1.5741 -1.5741 -1.3444 -1.3444 -1.2459 -1.2459 -1.1968 -1.1968 -1.1670 -1.1670 -1.0533 -1.0533 -1.0408 -1.0408 -0.9750 -0.9750 -0.9660 -0.9660 -0.0621 -0.0621 0.0475 0.0475 0.1987 0.1987 0.2965 0.2965 0.7660 0.7660 0.8801 0.8801 1.2611 1.2611 1.4217 1.4217 2.9114 2.9114 3.0032 3.0032 3.2181 3.2181 3.3585 3.3585 6.4478 6.4478 6.7090 6.7090 7.9149 7.9149 8.2343 8.2343 8.5608 8.5608 8.6856 8.6856 8.8898 8.8898 9.0470 9.0470 9.1039 9.1039 9.4562 9.4562 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2956 0.0650 ( 19392 PWs) bands (ev): -23.9235 -23.9235 -23.9219 -23.9219 -22.2812 -22.2812 -22.2690 -22.2690 -21.9807 -21.9807 -21.9764 -21.9764 -21.7990 -21.7990 -21.7858 -21.7858 -21.2436 -21.2436 -21.2406 -21.2406 -21.0376 -21.0376 -21.0266 -21.0266 -12.8421 -12.8421 -12.8285 -12.8285 -10.5763 -10.5763 -10.5441 -10.5441 -9.4785 -9.4785 -9.3774 -9.3774 -9.2314 -9.2314 -9.1681 -9.1681 -5.7898 -5.7898 -5.7555 -5.7555 -5.6846 -5.6846 -5.6504 -5.6504 -5.5428 -5.5428 -5.4494 -5.4494 -4.0340 -4.0340 -3.9395 -3.9395 -3.6866 -3.6866 -3.6231 -3.6231 -3.4967 -3.4967 -3.4241 -3.4241 -3.1957 -3.1957 -3.0566 -3.0566 -3.0318 -3.0318 -2.8352 -2.8352 -2.7750 -2.7750 -2.6510 -2.6510 -2.5238 -2.5238 -2.3930 -2.3930 -2.2151 -2.2151 -2.1783 -2.1783 -2.1341 -2.1341 -2.0925 -2.0925 -2.0322 -2.0322 -1.9827 -1.9827 -1.9551 -1.9551 -1.9178 -1.9178 -1.7945 -1.7945 -1.7474 -1.7474 -1.7395 -1.7395 -1.6638 -1.6638 -1.3578 -1.3578 -1.2835 -1.2835 -1.1986 -1.1986 -1.1731 -1.1731 -1.0594 -1.0594 -1.0520 -1.0520 -0.9991 -0.9991 -0.9761 -0.9761 -0.0826 -0.0826 0.0747 0.0747 0.1925 0.1925 0.3163 0.3163 0.7513 0.7513 0.8828 0.8828 1.2637 1.2637 1.3918 1.3918 2.9593 2.9593 3.0521 3.0521 3.2772 3.2772 3.4413 3.4413 6.5331 6.5331 6.5654 6.5654 8.0315 8.0315 8.1938 8.1938 8.4707 8.4707 8.6373 8.6373 8.8804 8.8804 8.9476 8.9476 9.1857 9.1857 9.2852 9.2852 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2956 0.2587 ( 19398 PWs) bands (ev): -23.9235 -23.9235 -23.9219 -23.9219 -22.2813 -22.2813 -22.2689 -22.2689 -21.9808 -21.9808 -21.9764 -21.9764 -21.7990 -21.7990 -21.7859 -21.7859 -21.2435 -21.2435 -21.2407 -21.2407 -21.0376 -21.0376 -21.0267 -21.0267 -12.8391 -12.8391 -12.8288 -12.8288 -10.5900 -10.5900 -10.5393 -10.5393 -9.5107 -9.5107 -9.4289 -9.4289 -9.1884 -9.1884 -9.1115 -9.1115 -5.7853 -5.7853 -5.7577 -5.7577 -5.6744 -5.6744 -5.6418 -5.6418 -5.5434 -5.5434 -5.4433 -5.4433 -4.0020 -4.0020 -3.9435 -3.9435 -3.6815 -3.6815 -3.5913 -3.5913 -3.4954 -3.4954 -3.4247 -3.4247 -3.3079 -3.3079 -3.2299 -3.2299 -3.0135 -3.0135 -2.9857 -2.9857 -2.6749 -2.6749 -2.6203 -2.6203 -2.5235 -2.5235 -2.4564 -2.4564 -2.2291 -2.2291 -2.1830 -2.1830 -2.1077 -2.1077 -2.0740 -2.0740 -2.0334 -2.0334 -1.9855 -1.9855 -1.9051 -1.9051 -1.8506 -1.8506 -1.7872 -1.7872 -1.7345 -1.7345 -1.6612 -1.6612 -1.6192 -1.6192 -1.3767 -1.3767 -1.2700 -1.2700 -1.2069 -1.2069 -1.1444 -1.1444 -1.0661 -1.0661 -1.0494 -1.0494 -0.9822 -0.9822 -0.9576 -0.9576 -0.0777 -0.0777 0.0830 0.0830 0.1933 0.1933 0.3030 0.3030 0.7717 0.7717 0.8614 0.8614 1.2198 1.2198 1.4352 1.4352 2.9118 2.9118 3.0346 3.0346 3.2509 3.2509 3.3590 3.3590 6.5956 6.5956 6.6314 6.6314 8.0137 8.0137 8.2814 8.2814 8.4548 8.4548 8.6039 8.6039 8.7882 8.7882 9.0384 9.0384 9.2470 9.2470 9.3841 9.3841 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2956-0.1287 ( 19403 PWs) bands (ev): -23.9235 -23.9235 -23.9219 -23.9219 -22.2812 -22.2812 -22.2690 -22.2690 -21.9808 -21.9808 -21.9764 -21.9764 -21.7990 -21.7990 -21.7859 -21.7859 -21.2436 -21.2436 -21.2406 -21.2406 -21.0376 -21.0376 -21.0266 -21.0266 -12.8454 -12.8454 -12.8225 -12.8225 -10.6062 -10.6062 -10.5232 -10.5232 -9.4825 -9.4825 -9.4419 -9.4419 -9.1973 -9.1973 -9.1208 -9.1208 -5.7852 -5.7852 -5.7544 -5.7544 -5.6689 -5.6689 -5.6493 -5.6493 -5.5353 -5.5353 -5.4437 -5.4437 -4.0309 -4.0309 -3.9273 -3.9273 -3.6480 -3.6480 -3.6103 -3.6103 -3.5017 -3.5017 -3.4196 -3.4196 -3.3000 -3.3000 -3.2083 -3.2083 -3.0662 -3.0662 -2.9829 -2.9829 -2.6561 -2.6561 -2.6156 -2.6156 -2.5331 -2.5331 -2.4737 -2.4737 -2.2290 -2.2290 -2.1772 -2.1772 -2.1026 -2.1026 -2.0816 -2.0816 -2.0614 -2.0614 -1.9520 -1.9520 -1.8959 -1.8959 -1.8482 -1.8482 -1.7829 -1.7829 -1.7493 -1.7493 -1.6835 -1.6835 -1.5980 -1.5980 -1.3664 -1.3664 -1.2543 -1.2543 -1.2066 -1.2066 -1.1598 -1.1598 -1.0613 -1.0613 -1.0479 -1.0479 -0.9789 -0.9789 -0.9633 -0.9633 -0.0592 -0.0592 0.0173 0.0173 0.1866 0.1866 0.3868 0.3868 0.6967 0.6967 0.8978 0.8978 1.2436 1.2436 1.4048 1.4048 2.9458 2.9458 3.0109 3.0109 3.2460 3.2460 3.3649 3.3649 6.5782 6.5782 6.6384 6.6384 7.9599 7.9599 8.2918 8.2918 8.4186 8.4186 8.5596 8.5596 8.8921 8.8921 9.0893 9.0893 9.1547 9.1547 9.4639 9.4639 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2043 0.0533 ( 19429 PWs) bands (ev): -23.9255 -23.9255 -23.9199 -23.9199 -22.2812 -22.2812 -22.2689 -22.2689 -21.9808 -21.9808 -21.9764 -21.9764 -21.7989 -21.7989 -21.7859 -21.7859 -21.2447 -21.2447 -21.2396 -21.2396 -21.0380 -21.0380 -21.0262 -21.0262 -12.8411 -12.8411 -12.8287 -12.8287 -10.5803 -10.5803 -10.5476 -10.5476 -9.5167 -9.5167 -9.3829 -9.3829 -9.2107 -9.2107 -9.1276 -9.1276 -5.8051 -5.8051 -5.7700 -5.7700 -5.6825 -5.6825 -5.6509 -5.6509 -5.5423 -5.5423 -5.4511 -5.4511 -3.8717 -3.8717 -3.7576 -3.7576 -3.6388 -3.6388 -3.5870 -3.5870 -3.5020 -3.5020 -3.4537 -3.4537 -3.2970 -3.2970 -3.2484 -3.2484 -3.0997 -3.0997 -2.9806 -2.9806 -2.8483 -2.8483 -2.7288 -2.7288 -2.5917 -2.5917 -2.5372 -2.5372 -2.2442 -2.2442 -2.2124 -2.2124 -2.1580 -2.1580 -2.0934 -2.0934 -1.9894 -1.9894 -1.9249 -1.9249 -1.8344 -1.8344 -1.7787 -1.7787 -1.7537 -1.7537 -1.7352 -1.7352 -1.6836 -1.6836 -1.6178 -1.6178 -1.2923 -1.2923 -1.2487 -1.2487 -1.2002 -1.2002 -1.1495 -1.1495 -1.0611 -1.0611 -1.0358 -1.0358 -0.9988 -0.9988 -0.9701 -0.9701 -0.1094 -0.1094 0.1087 0.1087 0.1900 0.1900 0.3017 0.3017 0.7705 0.7705 0.8948 0.8948 1.2256 1.2256 1.4552 1.4552 2.8935 2.8935 3.0119 3.0119 3.2383 3.2383 3.4422 3.4422 6.4154 6.4154 6.6658 6.6658 7.8889 7.8889 8.3812 8.3812 8.4889 8.4889 8.8169 8.8169 8.8792 8.8792 9.0371 9.0371 9.0833 9.0833 9.2903 9.2903 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2043 0.2470 ( 19420 PWs) bands (ev): -23.9254 -23.9254 -23.9200 -23.9200 -22.2812 -22.2812 -22.2689 -22.2689 -21.9808 -21.9808 -21.9764 -21.9764 -21.7989 -21.7989 -21.7859 -21.7859 -21.2447 -21.2447 -21.2396 -21.2396 -21.0381 -21.0381 -21.0261 -21.0261 -12.8434 -12.8434 -12.8235 -12.8235 -10.6159 -10.6159 -10.5189 -10.5189 -9.5548 -9.5548 -9.4153 -9.4153 -9.1791 -9.1791 -9.0750 -9.0750 -5.8021 -5.8021 -5.7639 -5.7639 -5.6765 -5.6765 -5.6463 -5.6463 -5.5401 -5.5401 -5.4483 -5.4483 -3.8434 -3.8434 -3.7304 -3.7304 -3.6635 -3.6635 -3.5710 -3.5710 -3.4898 -3.4898 -3.4331 -3.4331 -3.3737 -3.3737 -3.2674 -3.2674 -3.1312 -3.1312 -3.0382 -3.0382 -2.9675 -2.9675 -2.8656 -2.8656 -2.5896 -2.5896 -2.5100 -2.5100 -2.2840 -2.2840 -2.2101 -2.2101 -2.0669 -2.0669 -2.0253 -2.0253 -1.9463 -1.9463 -1.8848 -1.8848 -1.8082 -1.8082 -1.7737 -1.7737 -1.7601 -1.7601 -1.7211 -1.7211 -1.6252 -1.6252 -1.5765 -1.5765 -1.3249 -1.3249 -1.2337 -1.2337 -1.2089 -1.2089 -1.1227 -1.1227 -1.0595 -1.0595 -1.0303 -1.0303 -0.9802 -0.9802 -0.9533 -0.9533 -0.1314 -0.1314 0.0833 0.0833 0.1728 0.1728 0.4141 0.4141 0.6992 0.6992 0.9155 0.9155 1.2174 1.2174 1.4566 1.4566 2.8518 2.8518 2.9942 2.9942 3.1707 3.1707 3.3947 3.3947 6.5321 6.5321 6.6861 6.6861 7.8867 7.8867 8.4194 8.4194 8.4729 8.4729 8.7188 8.7188 8.7885 8.7885 8.9505 8.9505 9.0237 9.0237 9.3987 9.3988 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.2043-0.1403 ( 19398 PWs) bands (ev): -23.9255 -23.9255 -23.9199 -23.9199 -22.2813 -22.2813 -22.2688 -22.2688 -21.9808 -21.9808 -21.9764 -21.9764 -21.7989 -21.7989 -21.7859 -21.7859 -21.2446 -21.2446 -21.2396 -21.2396 -21.0381 -21.0381 -21.0261 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8.2689 8.2689 8.5663 8.5663 8.6684 8.6684 8.8968 8.8968 9.0633 9.0633 9.1258 9.1258 9.3081 9.3081 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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3.3711 3.3711 6.7166 6.7166 6.7443 6.7443 8.3845 8.3845 8.4368 8.4368 8.5533 8.5533 8.7182 8.7182 8.7948 8.7948 8.9840 8.9840 9.1089 9.1089 9.2811 9.2811 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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1.4523 2.9385 2.9385 2.9651 2.9651 3.2590 3.2590 3.3556 3.3556 6.5984 6.5984 6.7059 6.7059 8.3351 8.3351 8.3508 8.3508 8.5589 8.5589 8.7711 8.7711 8.8604 8.8604 8.9781 8.9781 9.0712 9.0712 9.1985 9.1985 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.0713 -3.0713 -2.9716 -2.9716 -2.7296 -2.7296 -2.6536 -2.6536 -2.5860 -2.5860 -2.4948 -2.4948 -2.3010 -2.3010 -2.2300 -2.2300 -2.0970 -2.0970 -2.0634 -2.0634 -2.0105 -2.0105 -1.9594 -1.9594 -1.9410 -1.9410 -1.8926 -1.8926 -1.8200 -1.8200 -1.7893 -1.7893 -1.6541 -1.6541 -1.6061 -1.6061 -1.3771 -1.3771 -1.2552 -1.2552 -1.2087 -1.2087 -1.1763 -1.1763 -1.0560 -1.0560 -1.0481 -1.0481 -0.9849 -0.9849 -0.9710 -0.9710 -0.0501 -0.0501 0.0467 0.0467 0.1847 0.1847 0.5211 0.5211 0.7232 0.7232 1.0220 1.0220 1.3115 1.3115 1.4492 1.4492 2.9148 2.9148 2.9856 2.9856 3.2239 3.2239 3.3943 3.3943 6.6050 6.6050 6.7029 6.7029 8.3046 8.3046 8.3487 8.3487 8.5011 8.5011 8.6896 8.6896 8.7501 8.7501 8.9976 8.9976 9.1750 9.1750 9.2457 9.2457 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 2.1858 ev ! total energy = -825.74111904 Ry Harris-Foulkes estimate = -825.74111905 Ry estimated scf accuracy < 9.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -661.81163183 Ry hartree contribution = 396.17050005 Ry xc contribution = -233.22692548 Ry ewald contribution = -326.87306178 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file AsxIF2x3.save init_run : 7.80s CPU 8.00s WALL ( 1 calls) electrons : 284.20s CPU 295.56s WALL ( 1 calls) Called by init_run: wfcinit : 6.24s CPU 6.32s WALL ( 1 calls) potinit : 0.24s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 248.67s CPU 257.95s WALL ( 11 calls) sum_band : 32.73s CPU 33.87s WALL ( 11 calls) v_of_rho : 0.21s CPU 0.21s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.19s CPU 0.19s WALL ( 12 calls) newd : 2.49s CPU 3.49s WALL ( 12 calls) mix_rho : 0.17s CPU 0.17s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.98s CPU 1.01s WALL ( 437 calls) cegterg : 237.62s CPU 246.72s WALL ( 209 calls) Called by sum_band: sum_band:bec : 1.92s CPU 2.03s WALL ( 209 calls) addusdens : 1.80s CPU 2.74s WALL ( 11 calls) Called by *egterg: h_psi : 142.32s CPU 143.39s WALL ( 980 calls) s_psi : 17.07s CPU 17.00s WALL ( 980 calls) g_psi : 0.50s CPU 0.48s WALL ( 752 calls) cdiaghg : 44.14s CPU 44.61s WALL ( 961 calls) cegterg:over : 15.02s CPU 15.05s WALL ( 752 calls) cegterg:upda : 13.02s CPU 13.04s WALL ( 752 calls) cegterg:last : 4.68s CPU 4.72s WALL ( 209 calls) cdiaghg:chol : 2.88s CPU 2.89s WALL ( 961 calls) cdiaghg:inve : 2.26s CPU 2.32s WALL ( 961 calls) cdiaghg:para : 4.00s CPU 3.97s WALL ( 1922 calls) Called by h_psi: h_psi:vloc : 110.16s CPU 110.96s WALL ( 980 calls) h_psi:vnl : 30.82s CPU 31.05s WALL ( 980 calls) add_vuspsi : 15.33s CPU 15.40s WALL ( 980 calls) General routines calbec : 21.12s CPU 21.17s WALL ( 1189 calls) fft : 0.45s CPU 0.42s WALL ( 356 calls) ffts : 0.04s CPU 0.05s WALL ( 92 calls) fftw : 120.61s CPU 121.49s WALL ( 443804 calls) interpolate : 0.16s CPU 0.16s WALL ( 92 calls) Parallel routines fft_scatter : 35.24s CPU 35.11s WALL ( 444252 calls) PWSCF : 5m 1.44s CPU 5m18.07s WALL This run was terminated on: 11:18:15 30Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=