Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 20:14: 9 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 Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized file Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5D 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 195 84 22 14160 4037 563 Max 196 85 23 14163 4068 568 Sum 7029 3053 821 509811 145769 20363 bravais-lattice index = 14 lattice parameter (alat) = 14.2939 a.u. unit-cell volume = 3457.6812 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 424.0000 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)= 14.293887 celldm(2)= 1.020624 celldm(3)= 1.185087 celldm(4)= 0.203471 celldm(5)= 0.020244 celldm(6)= 0.011344 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.011578 1.020558 0.000000 ) a(3) = ( 0.023991 0.240874 1.160102 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.011345 -0.018325 ) b(2) = ( 0.000000 0.979856 -0.203449 ) b(3) = ( 0.000000 0.000000 0.861993 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Au read from file: /users/gautes/Pseudo/Au.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d39daeb1f194fdf5670f47ad6d8ea3dd Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1279 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 Cl 7.00 35.45300 Cl( 1.00) Te 6.00 127.60000 Te( 1.00) Au 11.00 196.96660 Au( 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= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.2873311), wk = 0.0740741 k( 3) = ( 0.0000000 0.3266186 -0.0678164), wk = 0.0740741 k( 4) = ( 0.0000000 0.3266186 0.2195147), wk = 0.0740741 k( 5) = ( 0.0000000 0.3266186 -0.3551476), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0037817 -0.0061083), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0037817 0.2812229), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0037817 -0.2934394), wk = 0.0740741 k( 9) = ( 0.3333333 0.3228369 -0.0739247), wk = 0.0740741 k( 10) = ( 0.3333333 0.3228369 0.2134064), wk = 0.0740741 k( 11) = ( 0.3333333 0.3228369 -0.3612558), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3304003 0.0617081), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3304003 0.3490393), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3304003 -0.2256230), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 509811 G-vectors FFT dimensions: ( 96, 96, 120) Smooth grid: 145769 G-vectors FFT dimensions: ( 64, 64, 75) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.48 Mb ( 1028, 158) NL pseudopotentials 4.80 Mb ( 514, 612) Each V/rho on FFT grid 0.56 Mb ( 36864) Each G-vector array 0.11 Mb ( 14163) G-vector shells 0.11 Mb ( 13987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 9.91 Mb ( 1028, 632) Each subspace H/S matrix 0.38 Mb ( 158, 158) Each matrix 2.95 Mb ( 612, 2, 158) Arrays for rho mixing 4.50 Mb ( 36864, 8) Initial potential from superposition of free atoms starting charge 131.99925, renormalised to 132.00000 Starting wfc are 164 randomized atomic wfcs total cpu time spent up to now is 11.6 secs per-process dynamical memory: 113.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.9 total cpu time spent up to now is 35.5 secs total energy = -710.87152758 Ry Harris-Foulkes estimate = -712.84078267 Ry estimated scf accuracy < 2.45893312 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.8 total cpu time spent up to now is 64.5 secs total energy = -711.16703932 Ry Harris-Foulkes estimate = -713.81885927 Ry estimated scf accuracy < 6.15516593 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-03, avg # of iterations = 3.4 total cpu time spent up to now is 87.9 secs total energy = -712.26920099 Ry Harris-Foulkes estimate = -712.31850105 Ry estimated scf accuracy < 0.08675469 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.57E-05, avg # of iterations = 5.6 total cpu time spent up to now is 120.8 secs total energy = -712.31078251 Ry Harris-Foulkes estimate = -712.32201757 Ry estimated scf accuracy < 0.02415133 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.83E-05, avg # of iterations = 4.4 total cpu time spent up to now is 144.3 secs total energy = -712.31519706 Ry Harris-Foulkes estimate = -712.31735420 Ry estimated scf accuracy < 0.00450448 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.41E-06, avg # of iterations = 4.1 total cpu time spent up to now is 169.1 secs total energy = -712.31622765 Ry Harris-Foulkes estimate = -712.31647383 Ry estimated scf accuracy < 0.00058410 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-07, avg # of iterations = 2.9 total cpu time spent up to now is 192.0 secs total energy = -712.31636308 Ry Harris-Foulkes estimate = -712.31640724 Ry estimated scf accuracy < 0.00008766 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.64E-08, avg # of iterations = 2.0 total cpu time spent up to now is 214.1 secs total energy = -712.31638293 Ry Harris-Foulkes estimate = -712.31639293 Ry estimated scf accuracy < 0.00001995 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 2.0 total cpu time spent up to now is 235.6 secs total energy = -712.31638769 Ry Harris-Foulkes estimate = -712.31638923 Ry estimated scf accuracy < 0.00000359 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.72E-09, avg # of iterations = 2.0 total cpu time spent up to now is 255.9 secs total energy = -712.31638831 Ry Harris-Foulkes estimate = -712.31638841 Ry estimated scf accuracy < 0.00000020 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-10, avg # of iterations = 3.9 total cpu time spent up to now is 281.9 secs total energy = -712.31638839 Ry Harris-Foulkes estimate = -712.31638842 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-11, avg # of iterations = 2.0 total cpu time spent up to now is 303.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18241 PWs) bands (ev): -14.1264 -14.1264 -14.0275 -14.0275 -12.5779 -12.5779 -12.5452 -12.5452 -12.4914 -12.4914 -12.4665 -12.4665 -12.4539 -12.4539 -12.3896 -12.3896 -11.9905 -11.9905 -11.9312 -11.9312 -11.9031 -11.9031 -11.8284 -11.8284 -11.5023 -11.5023 -11.4780 -11.4780 -8.2886 -8.2886 -8.1497 -8.1497 -4.1795 -4.1795 -4.0823 -4.0823 -3.6324 -3.6324 -3.5622 -3.5622 -3.2040 -3.2040 -3.1666 -3.1666 -2.9647 -2.9647 -2.9410 -2.9410 -2.7634 -2.7634 -2.6533 -2.6533 -2.5558 -2.5558 -2.3131 -2.3131 -2.1659 -2.1659 -2.0720 -2.0720 -1.6819 -1.6819 -1.5673 -1.5673 -1.2504 -1.2504 -0.9791 -0.9791 -0.8191 -0.8191 -0.6423 -0.6423 -0.6258 -0.6258 -0.5785 -0.5785 -0.4800 -0.4800 -0.4035 -0.4035 -0.2524 -0.2524 -0.1324 -0.1324 -0.0968 -0.0968 0.0923 0.0923 0.1302 0.1302 0.2029 0.2029 0.2653 0.2653 0.3673 0.3673 0.4718 0.4718 0.5121 0.5121 0.5739 0.5739 0.5922 0.5922 0.7019 0.7019 0.8465 0.8465 0.9377 0.9377 0.9731 0.9731 1.0614 1.0614 1.0898 1.0898 1.1710 1.1710 1.2074 1.2074 1.3247 1.3247 1.4327 1.4327 1.4892 1.4892 1.5255 1.5255 1.7010 1.7010 1.7862 1.7862 3.5730 3.5730 3.8231 3.8231 4.7397 4.7397 4.7912 4.7912 5.2899 5.2899 5.3061 5.3061 5.4731 5.4731 5.5988 5.5988 7.0232 7.0232 7.6869 7.6869 7.8904 7.8904 9.3844 9.3844 9.5233 9.5233 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2873 ( 18227 PWs) bands (ev): -14.1148 -14.1148 -14.0372 -14.0372 -12.5815 -12.5815 -12.5423 -12.5423 -12.5093 -12.5093 -12.4955 -12.4955 -12.4328 -12.4328 -12.3830 -12.3830 -11.9744 -11.9744 -11.9321 -11.9321 -11.8876 -11.8876 -11.8385 -11.8385 -11.5034 -11.5034 -11.4774 -11.4774 -8.2757 -8.2757 -8.1617 -8.1617 -4.1747 -4.1747 -4.0829 -4.0829 -3.5901 -3.5901 -3.5773 -3.5773 -3.1977 -3.1977 -3.1464 -3.1464 -3.0267 -3.0267 -2.9746 -2.9746 -2.7654 -2.7654 -2.6250 -2.6250 -2.5692 -2.5692 -2.3133 -2.3133 -2.1851 -2.1851 -2.1051 -2.1051 -1.7182 -1.7182 -1.5760 -1.5760 -1.1159 -1.1159 -1.0606 -1.0606 -0.7878 -0.7878 -0.7090 -0.7090 -0.5896 -0.5896 -0.4997 -0.4997 -0.4474 -0.4474 -0.3674 -0.3674 -0.2897 -0.2897 -0.2366 -0.2366 -0.0575 -0.0575 0.0530 0.0530 0.1615 0.1615 0.2120 0.2120 0.2760 0.2760 0.3837 0.3837 0.4503 0.4503 0.5160 0.5160 0.6099 0.6099 0.6534 0.6534 0.7744 0.7744 0.8460 0.8460 0.8857 0.8857 0.9672 0.9672 1.0094 1.0094 1.0687 1.0687 1.1328 1.1328 1.2671 1.2671 1.3048 1.3048 1.4343 1.4343 1.4950 1.4950 1.5507 1.5507 1.6660 1.6660 1.7990 1.7990 3.6551 3.6551 3.7097 3.7097 4.7148 4.7148 4.8033 4.8033 5.2533 5.2533 5.3314 5.3314 5.4627 5.4627 5.5859 5.5859 7.1929 7.1929 7.6979 7.6979 7.8332 7.8332 9.2635 9.2635 9.6405 9.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3266-0.0678 ( 18227 PWs) bands (ev): -14.1030 -14.1030 -14.0452 -14.0452 -12.5879 -12.5879 -12.5335 -12.5335 -12.5179 -12.5179 -12.4899 -12.4899 -12.4623 -12.4623 -12.3547 -12.3547 -11.9796 -11.9796 -11.9444 -11.9444 -11.8973 -11.8973 -11.8176 -11.8176 -11.4977 -11.4977 -11.4853 -11.4853 -8.2535 -8.2535 -8.1703 -8.1703 -4.2030 -4.2030 -4.0845 -4.0845 -3.6275 -3.6275 -3.5521 -3.5521 -3.2217 -3.2217 -3.1535 -3.1535 -2.9831 -2.9831 -2.9345 -2.9345 -2.7277 -2.7277 -2.6645 -2.6645 -2.5884 -2.5884 -2.3067 -2.3067 -2.1521 -2.1521 -2.0852 -2.0852 -1.6732 -1.6732 -1.5693 -1.5693 -1.1721 -1.1721 -1.0150 -1.0150 -0.7497 -0.7497 -0.6853 -0.6853 -0.6053 -0.6053 -0.4995 -0.4995 -0.4395 -0.4395 -0.4018 -0.4018 -0.2196 -0.2196 -0.1357 -0.1357 -0.0683 -0.0683 0.0253 0.0253 0.1028 0.1028 0.1588 0.1588 0.2241 0.2241 0.2934 0.2934 0.3627 0.3627 0.4711 0.4711 0.5651 0.5651 0.6164 0.6164 0.6964 0.6964 0.8575 0.8575 0.9222 0.9222 0.9880 0.9880 1.0371 1.0371 1.1088 1.1088 1.2082 1.2082 1.2797 1.2797 1.3374 1.3374 1.4430 1.4430 1.4798 1.4798 1.5092 1.5092 1.6573 1.6573 1.7688 1.7688 3.6115 3.6115 3.8317 3.8317 4.7215 4.7215 4.8007 4.8007 5.2325 5.2325 5.3560 5.3560 5.4742 5.4742 5.5964 5.5964 7.1677 7.1677 7.7038 7.7038 7.8414 7.8414 9.3842 9.3842 9.4868 9.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3266 0.2195 ( 18245 PWs) bands (ev): -14.1044 -14.1044 -14.0411 -14.0411 -12.6293 -12.6293 -12.5501 -12.5501 -12.4915 -12.4915 -12.4795 -12.4795 -12.4269 -12.4269 -12.3733 -12.3733 -11.9864 -11.9864 -11.9445 -11.9445 -11.8828 -11.8828 -11.8238 -11.8238 -11.4980 -11.4980 -11.4856 -11.4856 -8.2513 -8.2513 -8.1671 -8.1671 -4.1589 -4.1589 -4.0939 -4.0939 -3.5930 -3.5930 -3.5207 -3.5207 -3.1872 -3.1872 -3.1455 -3.1455 -3.0331 -3.0331 -3.0086 -3.0086 -2.8008 -2.8008 -2.6948 -2.6948 -2.5821 -2.5821 -2.3217 -2.3217 -2.1573 -2.1573 -2.1164 -2.1164 -1.6527 -1.6527 -1.5744 -1.5744 -1.1620 -1.1620 -1.0162 -1.0162 -0.7806 -0.7806 -0.6781 -0.6781 -0.6118 -0.6118 -0.5567 -0.5567 -0.4624 -0.4624 -0.3320 -0.3320 -0.1917 -0.1917 -0.1448 -0.1448 -0.0726 -0.0726 0.0497 0.0497 0.1345 0.1345 0.1673 0.1673 0.2338 0.2338 0.3330 0.3330 0.3645 0.3645 0.4812 0.4812 0.5675 0.5675 0.6779 0.6779 0.7242 0.7242 0.8485 0.8485 0.9607 0.9607 0.9940 0.9940 1.0559 1.0559 1.0961 1.0961 1.1936 1.1936 1.2684 1.2684 1.2965 1.2965 1.4549 1.4549 1.4947 1.4947 1.5364 1.5364 1.6650 1.6650 1.7685 1.7685 3.5840 3.5840 3.7496 3.7496 4.7322 4.7322 4.7754 4.7754 5.2915 5.2915 5.3153 5.3153 5.4582 5.4582 5.5822 5.5822 7.1776 7.1776 7.6624 7.6624 7.8542 7.8542 9.3399 9.3399 9.4677 9.4677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3266-0.3551 ( 18212 PWs) bands (ev): -14.0960 -14.0960 -14.0496 -14.0496 -12.6160 -12.6160 -12.5431 -12.5431 -12.5136 -12.5136 -12.4887 -12.4887 -12.4327 -12.4327 -12.3650 -12.3650 -11.9630 -11.9630 -11.9584 -11.9584 -11.8791 -11.8791 -11.8266 -11.8266 -11.4987 -11.4987 -11.4851 -11.4851 -8.2448 -8.2448 -8.1760 -8.1760 -4.1771 -4.1771 -4.0907 -4.0907 -3.6018 -3.6018 -3.5358 -3.5358 -3.2031 -3.2031 -3.1379 -3.1379 -3.0435 -3.0435 -2.9723 -2.9723 -2.7558 -2.7558 -2.6778 -2.6778 -2.5993 -2.5993 -2.3094 -2.3094 -2.1839 -2.1839 -2.0945 -2.0945 -1.6764 -1.6764 -1.5767 -1.5767 -1.1670 -1.1670 -0.9878 -0.9878 -0.7686 -0.7686 -0.6762 -0.6762 -0.6315 -0.6315 -0.5036 -0.5036 -0.4147 -0.4147 -0.2937 -0.2937 -0.2487 -0.2487 -0.1840 -0.1840 -0.0869 -0.0869 0.0221 0.0221 0.0892 0.0892 0.1789 0.1789 0.2680 0.2680 0.3198 0.3198 0.4102 0.4102 0.4346 0.4346 0.5476 0.5476 0.6421 0.6421 0.7661 0.7661 0.8698 0.8698 0.9397 0.9397 0.9858 0.9858 1.0385 1.0385 1.0620 1.0620 1.2233 1.2233 1.2581 1.2581 1.3322 1.3322 1.4547 1.4547 1.4993 1.4993 1.5233 1.5233 1.6390 1.6390 1.7686 1.7686 3.6058 3.6058 3.7781 3.7781 4.7115 4.7115 4.7868 4.7868 5.2485 5.2485 5.3395 5.3395 5.4699 5.4699 5.5817 5.5817 7.2332 7.2332 7.7336 7.7336 7.7856 7.7856 9.2906 9.2906 9.5449 9.5449 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0038-0.0061 ( 18228 PWs) bands (ev): -14.1078 -14.1078 -14.0374 -14.0374 -12.6395 -12.6395 -12.5254 -12.5254 -12.4976 -12.4976 -12.4717 -12.4717 -12.3847 -12.3847 -12.3618 -12.3618 -11.9928 -11.9928 -11.9308 -11.9308 -11.8457 -11.8457 -11.7753 -11.7753 -11.6400 -11.6400 -11.5540 -11.5540 -8.2517 -8.2517 -8.1738 -8.1738 -4.0741 -4.0741 -4.0159 -4.0159 -3.4519 -3.4519 -3.3810 -3.3810 -3.1833 -3.1833 -3.1163 -3.1163 -3.0045 -3.0045 -2.9496 -2.9496 -2.8130 -2.8130 -2.6269 -2.6269 -2.5538 -2.5538 -2.2860 -2.2860 -2.1763 -2.1763 -2.0712 -2.0712 -1.7097 -1.7097 -1.5534 -1.5534 -1.2178 -1.2178 -1.1046 -1.1046 -0.9597 -0.9597 -0.8654 -0.8654 -0.7045 -0.7045 -0.6154 -0.6154 -0.4045 -0.4045 -0.3906 -0.3906 -0.3279 -0.3279 -0.2352 -0.2352 -0.1436 -0.1436 -0.0440 -0.0440 0.1207 0.1207 0.1878 0.1878 0.2857 0.2857 0.3574 0.3574 0.4306 0.4306 0.4846 0.4846 0.5307 0.5307 0.6395 0.6395 0.6879 0.6879 0.8241 0.8241 0.8892 0.8892 0.9142 0.9142 1.0375 1.0375 1.0763 1.0763 1.1411 1.1411 1.1852 1.1852 1.2942 1.2942 1.4063 1.4063 1.4665 1.4665 1.5022 1.5022 1.6644 1.6644 1.9195 1.9195 3.8967 3.8967 4.0433 4.0433 4.7569 4.7569 4.8190 4.8190 5.2466 5.2466 5.3563 5.3563 5.5229 5.5229 5.6121 5.6121 7.3619 7.3619 7.7859 7.7859 8.1314 8.1314 9.3411 9.3411 9.7484 9.7484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0038 0.2812 ( 18201 PWs) bands (ev): -14.1033 -14.1033 -14.0394 -14.0394 -12.6213 -12.6213 -12.5241 -12.5241 -12.4926 -12.4926 -12.4650 -12.4650 -12.4394 -12.4394 -12.3809 -12.3809 -11.9714 -11.9714 -11.9085 -11.9085 -11.8401 -11.8401 -11.7858 -11.7858 -11.6373 -11.6373 -11.5530 -11.5530 -8.2585 -8.2585 -8.1623 -8.1623 -4.0742 -4.0742 -4.0532 -4.0532 -3.4750 -3.4750 -3.4049 -3.4049 -3.1864 -3.1864 -3.1222 -3.1222 -3.0160 -3.0160 -2.9455 -2.9455 -2.7544 -2.7544 -2.5889 -2.5889 -2.5317 -2.5317 -2.2699 -2.2699 -2.1605 -2.1605 -2.0919 -2.0919 -1.6969 -1.6969 -1.5534 -1.5534 -1.2062 -1.2062 -1.1458 -1.1458 -0.9690 -0.9690 -0.8652 -0.8652 -0.7411 -0.7411 -0.6057 -0.6057 -0.5602 -0.5602 -0.4111 -0.4111 -0.3278 -0.3278 -0.1885 -0.1885 -0.1130 -0.1130 0.0192 0.0192 0.1100 0.1100 0.2184 0.2184 0.3016 0.3016 0.3708 0.3708 0.4245 0.4245 0.4583 0.4583 0.5847 0.5847 0.6682 0.6682 0.7214 0.7214 0.7879 0.7879 0.8729 0.8729 0.9007 0.9007 0.9932 0.9932 1.0765 1.0765 1.1053 1.1053 1.2719 1.2719 1.3112 1.3112 1.4088 1.4088 1.4533 1.4533 1.5242 1.5242 1.6580 1.6580 1.9247 1.9247 3.9377 3.9377 4.0460 4.0460 4.7243 4.7243 4.7841 4.7841 5.2707 5.2707 5.3134 5.3134 5.4921 5.4921 5.5964 5.5964 7.3682 7.3682 7.8519 7.8519 8.0742 8.0742 9.5139 9.5139 9.6927 9.6927 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0038-0.2934 ( 18214 PWs) bands (ev): -14.1001 -14.1001 -14.0430 -14.0430 -12.5988 -12.5988 -12.5450 -12.5450 -12.5061 -12.5061 -12.4804 -12.4804 -12.4208 -12.4208 -12.3690 -12.3690 -11.9771 -11.9771 -11.9089 -11.9089 -11.8443 -11.8443 -11.7771 -11.7771 -11.6380 -11.6380 -11.5531 -11.5531 -8.2444 -8.2444 -8.1782 -8.1782 -4.0890 -4.0890 -4.0158 -4.0158 -3.4776 -3.4776 -3.3905 -3.3905 -3.2056 -3.2056 -3.1343 -3.1343 -3.0133 -3.0133 -2.9390 -2.9390 -2.7695 -2.7695 -2.6030 -2.6030 -2.5304 -2.5304 -2.2709 -2.2709 -2.1734 -2.1734 -2.0804 -2.0804 -1.7221 -1.7221 -1.5592 -1.5592 -1.1950 -1.1950 -1.1105 -1.1105 -0.9816 -0.9816 -0.8628 -0.8628 -0.6509 -0.6509 -0.6175 -0.6175 -0.5354 -0.5354 -0.3776 -0.3776 -0.3068 -0.3068 -0.2537 -0.2537 -0.1655 -0.1655 0.0349 0.0349 0.1020 0.1020 0.1746 0.1746 0.2479 0.2479 0.3167 0.3167 0.4257 0.4257 0.4953 0.4953 0.5547 0.5547 0.7181 0.7181 0.7447 0.7447 0.8160 0.8160 0.8814 0.8814 0.9505 0.9505 1.0012 1.0012 1.0689 1.0689 1.1342 1.1342 1.2247 1.2247 1.2853 1.2853 1.4044 1.4044 1.4683 1.4683 1.5171 1.5171 1.6528 1.6528 1.9177 1.9177 3.8967 3.8967 4.0569 4.0569 4.7271 4.7271 4.8094 4.8094 5.2485 5.2485 5.3535 5.3535 5.4812 5.4812 5.6114 5.6114 7.3813 7.3813 7.8017 7.8017 8.1420 8.1420 9.3749 9.3749 9.7166 9.7167 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3228-0.0739 ( 18206 PWs) bands (ev): -14.0895 -14.0895 -14.0491 -14.0491 -12.6185 -12.6185 -12.5665 -12.5665 -12.5272 -12.5272 -12.4527 -12.4527 -12.3970 -12.3970 -12.3472 -12.3472 -11.9824 -11.9824 -11.9271 -11.9271 -11.8527 -11.8527 -11.7634 -11.7634 -11.6450 -11.6450 -11.5506 -11.5506 -8.2265 -8.2265 -8.1829 -8.1829 -4.0939 -4.0939 -4.0208 -4.0208 -3.4451 -3.4451 -3.3966 -3.3966 -3.1704 -3.1704 -3.1131 -3.1131 -3.0271 -3.0271 -2.9290 -2.9290 -2.8005 -2.8005 -2.6399 -2.6399 -2.5821 -2.5821 -2.2913 -2.2913 -2.1447 -2.1447 -2.0770 -2.0770 -1.6780 -1.6780 -1.5604 -1.5604 -1.1468 -1.1468 -1.1124 -1.1124 -0.9289 -0.9289 -0.8770 -0.8770 -0.7112 -0.7112 -0.6413 -0.6413 -0.4783 -0.4783 -0.3138 -0.3138 -0.2645 -0.2645 -0.2098 -0.2098 -0.1348 -0.1348 0.0096 0.0096 0.0944 0.0944 0.1627 0.1627 0.1959 0.1959 0.2645 0.2645 0.3566 0.3566 0.4614 0.4614 0.5563 0.5563 0.6329 0.6329 0.6932 0.6932 0.8188 0.8188 0.8506 0.8506 0.9907 0.9907 1.0431 1.0431 1.1005 1.1005 1.1374 1.1374 1.1991 1.1991 1.3146 1.3146 1.3901 1.3901 1.4525 1.4525 1.5122 1.5122 1.6371 1.6371 1.8967 1.8967 3.9197 3.9197 4.0712 4.0712 4.7450 4.7450 4.8202 4.8202 5.2417 5.2417 5.3718 5.3718 5.5207 5.5207 5.5883 5.5883 7.3101 7.3101 7.9357 7.9357 8.0428 8.0428 9.4245 9.4245 9.6933 9.6933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3228 0.2134 ( 18212 PWs) bands (ev): -14.0913 -14.0913 -14.0456 -14.0456 -12.6364 -12.6364 -12.5242 -12.5242 -12.5038 -12.5038 -12.4854 -12.4854 -12.4164 -12.4164 -12.3557 -12.3557 -11.9999 -11.9999 -11.9087 -11.9087 -11.8405 -11.8405 -11.7703 -11.7703 -11.6424 -11.6424 -11.5502 -11.5502 -8.2203 -8.2203 -8.1781 -8.1781 -4.0558 -4.0558 -4.0487 -4.0487 -3.4807 -3.4807 -3.3927 -3.3927 -3.1824 -3.1824 -3.0979 -3.0979 -3.0081 -3.0081 -2.9551 -2.9551 -2.8138 -2.8138 -2.6442 -2.6442 -2.5955 -2.5955 -2.2764 -2.2764 -2.1217 -2.1217 -2.0663 -2.0663 -1.6726 -1.6726 -1.5499 -1.5499 -1.2546 -1.2546 -1.1792 -1.1792 -1.0185 -1.0185 -0.8411 -0.8411 -0.6489 -0.6489 -0.5651 -0.5651 -0.4563 -0.4563 -0.3941 -0.3941 -0.2601 -0.2601 -0.1476 -0.1476 -0.1007 -0.1007 -0.0227 -0.0227 0.0301 0.0301 0.1777 0.1777 0.2313 0.2313 0.2943 0.2943 0.3824 0.3824 0.4794 0.4794 0.5755 0.5755 0.6450 0.6450 0.6925 0.6925 0.7690 0.7690 0.8400 0.8400 0.9726 0.9726 1.0433 1.0433 1.0838 1.0838 1.1387 1.1387 1.2809 1.2809 1.3589 1.3589 1.4259 1.4259 1.4669 1.4669 1.5128 1.5128 1.6589 1.6589 1.8975 1.8975 3.9237 3.9237 4.0015 4.0015 4.7274 4.7274 4.7837 4.7837 5.2546 5.2546 5.3474 5.3474 5.4828 5.4828 5.5828 5.5828 7.3130 7.3130 7.8959 7.8959 8.0265 8.0265 9.2918 9.2918 9.7521 9.7521 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.3228-0.3613 ( 18199 PWs) bands (ev): -14.0882 -14.0882 -14.0482 -14.0482 -12.5953 -12.5953 -12.5705 -12.5705 -12.5358 -12.5358 -12.4483 -12.4483 -12.4246 -12.4246 -12.3631 -12.3631 -11.9751 -11.9751 -11.9123 -11.9123 -11.8500 -11.8500 -11.7654 -11.7654 -11.6415 -11.6415 -11.5496 -11.5496 -8.2375 -8.2375 -8.1661 -8.1661 -4.0827 -4.0827 -4.0210 -4.0210 -3.4714 -3.4714 -3.3908 -3.3908 -3.2096 -3.2096 -3.1240 -3.1240 -3.0102 -3.0102 -2.9592 -2.9592 -2.7753 -2.7753 -2.6545 -2.6545 -2.5446 -2.5446 -2.2856 -2.2856 -2.1602 -2.1602 -2.0724 -2.0724 -1.6521 -1.6521 -1.5630 -1.5630 -1.2337 -1.2337 -1.0603 -1.0603 -0.9714 -0.9714 -0.8286 -0.8286 -0.7037 -0.7037 -0.6330 -0.6330 -0.5561 -0.5561 -0.3905 -0.3905 -0.2786 -0.2786 -0.1372 -0.1372 -0.0955 -0.0955 0.0036 0.0036 0.0554 0.0554 0.1971 0.1971 0.2315 0.2315 0.2971 0.2971 0.3517 0.3517 0.4449 0.4449 0.5570 0.5570 0.6734 0.6734 0.7261 0.7261 0.8224 0.8224 0.8526 0.8526 0.9685 0.9685 1.0363 1.0363 1.1020 1.1020 1.1361 1.1361 1.2254 1.2254 1.3072 1.3072 1.4041 1.4041 1.4731 1.4731 1.5125 1.5125 1.6518 1.6518 1.8961 1.8961 3.9102 3.9102 4.0658 4.0658 4.7251 4.7251 4.7866 4.7866 5.2854 5.2854 5.3247 5.3247 5.4698 5.4698 5.5777 5.5777 7.3528 7.3528 7.8870 7.8870 8.0859 8.0859 9.3298 9.3298 9.5844 9.5844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3304 0.0617 ( 18209 PWs) bands (ev): -14.0923 -14.0923 -14.0462 -14.0462 -12.6131 -12.6131 -12.5588 -12.5588 -12.5442 -12.5442 -12.4475 -12.4475 -12.3959 -12.3959 -12.3520 -12.3520 -11.9682 -11.9682 -11.9386 -11.9386 -11.8543 -11.8543 -11.7681 -11.7681 -11.6309 -11.6309 -11.5588 -11.5588 -8.2488 -8.2488 -8.1598 -8.1598 -4.0902 -4.0902 -4.0139 -4.0139 -3.4547 -3.4547 -3.4075 -3.4075 -3.1696 -3.1696 -3.1179 -3.1179 -3.0194 -3.0194 -2.9570 -2.9570 -2.7870 -2.7870 -2.6390 -2.6390 -2.5706 -2.5706 -2.2823 -2.2823 -2.1578 -2.1578 -2.0766 -2.0766 -1.6566 -1.6566 -1.5545 -1.5545 -1.1519 -1.1519 -1.0393 -1.0393 -0.9956 -0.9956 -0.8313 -0.8313 -0.7769 -0.7769 -0.6279 -0.6279 -0.5632 -0.5632 -0.4167 -0.4167 -0.2088 -0.2088 -0.1321 -0.1321 -0.0987 -0.0987 -0.0151 -0.0151 0.0717 0.0717 0.1679 0.1679 0.2085 0.2085 0.3158 0.3158 0.4585 0.4585 0.4903 0.4903 0.5388 0.5388 0.6109 0.6109 0.6910 0.6910 0.7230 0.7230 0.8978 0.8978 0.9912 0.9912 1.0413 1.0413 1.0681 1.0681 1.1306 1.1306 1.1958 1.1958 1.3057 1.3057 1.3947 1.3947 1.4570 1.4570 1.5008 1.5008 1.6268 1.6268 1.9018 1.9018 3.9601 3.9601 4.0174 4.0174 4.7675 4.7675 4.8073 4.8073 5.2761 5.2761 5.3278 5.3278 5.5331 5.5331 5.5943 5.5943 7.3240 7.3240 7.8030 7.8030 8.1902 8.1902 9.4727 9.4727 9.7007 9.7007 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3304 0.3490 ( 18203 PWs) bands (ev): -14.0863 -14.0863 -14.0504 -14.0504 -12.5964 -12.5964 -12.5480 -12.5480 -12.5286 -12.5286 -12.4935 -12.4935 -12.4197 -12.4197 -12.3496 -12.3496 -11.9766 -11.9766 -11.9175 -11.9175 -11.8392 -11.8392 -11.7755 -11.7755 -11.6297 -11.6297 -11.5579 -11.5579 -8.2297 -8.2297 -8.1711 -8.1711 -4.0716 -4.0716 -4.0484 -4.0484 -3.4884 -3.4884 -3.4246 -3.4246 -3.1633 -3.1633 -3.0864 -3.0864 -3.0389 -3.0389 -2.9446 -2.9446 -2.7660 -2.7660 -2.6591 -2.6591 -2.5745 -2.5745 -2.2473 -2.2473 -2.1179 -2.1179 -2.0781 -2.0781 -1.6749 -1.6749 -1.5519 -1.5519 -1.2339 -1.2339 -1.1432 -1.1432 -1.0121 -1.0121 -0.8284 -0.8284 -0.6859 -0.6859 -0.5958 -0.5958 -0.4780 -0.4780 -0.4167 -0.4167 -0.2966 -0.2966 -0.1654 -0.1654 -0.0992 -0.0992 -0.0151 -0.0151 0.0548 0.0548 0.2073 0.2073 0.2438 0.2438 0.3297 0.3297 0.4077 0.4077 0.4942 0.4942 0.5392 0.5392 0.6394 0.6394 0.7022 0.7022 0.7541 0.7541 0.8207 0.8207 0.9777 0.9777 1.0308 1.0308 1.0757 1.0757 1.1123 1.1123 1.2773 1.2773 1.3628 1.3628 1.4066 1.4066 1.4670 1.4670 1.5292 1.5292 1.6350 1.6350 1.9054 1.9054 3.9643 3.9643 3.9965 3.9965 4.7348 4.7348 4.7841 4.7841 5.2559 5.2559 5.3373 5.3373 5.5302 5.5302 5.5522 5.5522 7.2964 7.2964 7.8294 7.8294 8.1673 8.1673 9.3215 9.3215 9.7736 9.7736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3304-0.2256 ( 18209 PWs) bands (ev): -14.0900 -14.0900 -14.0471 -14.0471 -12.6092 -12.6092 -12.5781 -12.5781 -12.5049 -12.5049 -12.4482 -12.4482 -12.4154 -12.4154 -12.3668 -12.3668 -11.9929 -11.9929 -11.9166 -11.9166 -11.8472 -11.8472 -11.7671 -11.7671 -11.6296 -11.6296 -11.5573 -11.5573 -8.2228 -8.2228 -8.1767 -8.1767 -4.0633 -4.0633 -4.0089 -4.0089 -3.5001 -3.5001 -3.3804 -3.3804 -3.1721 -3.1721 -3.1384 -3.1384 -3.0060 -3.0060 -2.9604 -2.9604 -2.8201 -2.8201 -2.6711 -2.6711 -2.5699 -2.5699 -2.2798 -2.2798 -2.1305 -2.1305 -2.0807 -2.0807 -1.6695 -1.6695 -1.5485 -1.5485 -1.2704 -1.2704 -1.1165 -1.1165 -0.9729 -0.9729 -0.8163 -0.8163 -0.6795 -0.6795 -0.6345 -0.6345 -0.4597 -0.4597 -0.3310 -0.3310 -0.2573 -0.2573 -0.2113 -0.2113 -0.0918 -0.0918 -0.0472 -0.0472 0.0291 0.0291 0.1584 0.1584 0.2503 0.2503 0.3333 0.3333 0.4156 0.4156 0.5410 0.5410 0.5670 0.5670 0.5890 0.5890 0.7368 0.7368 0.7699 0.7699 0.8582 0.8582 0.9877 0.9877 1.0279 1.0279 1.0768 1.0768 1.1188 1.1188 1.2392 1.2392 1.3221 1.3221 1.4181 1.4181 1.4835 1.4835 1.5142 1.5142 1.6409 1.6409 1.9049 1.9049 3.8490 3.8490 4.0633 4.0633 4.7307 4.7307 4.8003 4.8003 5.2779 5.2779 5.3336 5.3336 5.5072 5.5072 5.5730 5.5730 7.3242 7.3242 7.7312 7.7312 8.2036 8.2036 9.3421 9.3421 9.7234 9.7234 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 2.3151 ev ! total energy = -712.31638840 Ry Harris-Foulkes estimate = -712.31638841 Ry estimated scf accuracy < 4.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -191.59445555 Ry hartree contribution = 157.01381149 Ry xc contribution = -247.89998979 Ry ewald contribution = -429.83575456 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TeAuCl7.save init_run : 7.85s CPU 8.33s WALL ( 1 calls) electrons : 278.28s CPU 291.65s WALL ( 1 calls) Called by init_run: wfcinit : 5.65s CPU 5.72s WALL ( 1 calls) potinit : 0.39s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 229.90s CPU 234.82s WALL ( 12 calls) sum_band : 39.06s CPU 43.17s WALL ( 12 calls) v_of_rho : 0.38s CPU 0.38s WALL ( 13 calls) v_h : 0.04s CPU 0.04s WALL ( 13 calls) v_xc : 0.34s CPU 0.34s WALL ( 13 calls) newd : 9.15s CPU 13.82s WALL ( 13 calls) mix_rho : 0.26s CPU 0.25s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.17s CPU 1.17s WALL ( 350 calls) cegterg : 213.62s CPU 218.35s WALL ( 168 calls) Called by sum_band: sum_band:bec : 3.78s CPU 3.76s WALL ( 168 calls) addusdens : 7.07s CPU 11.08s WALL ( 12 calls) Called by *egterg: h_psi : 133.26s CPU 134.02s WALL ( 754 calls) s_psi : 21.91s CPU 21.81s WALL ( 754 calls) g_psi : 0.35s CPU 0.33s WALL ( 572 calls) cdiaghg : 32.88s CPU 33.30s WALL ( 740 calls) cegterg:over : 11.35s CPU 11.35s WALL ( 572 calls) cegterg:upda : 10.30s CPU 10.35s WALL ( 572 calls) cegterg:last : 3.40s CPU 3.39s WALL ( 168 calls) cdiaghg:chol : 2.04s CPU 2.15s WALL ( 740 calls) cdiaghg:inve : 1.76s CPU 1.71s WALL ( 740 calls) cdiaghg:para : 2.99s CPU 3.07s WALL ( 1480 calls) Called by h_psi: h_psi:vloc : 95.32s CPU 96.00s WALL ( 754 calls) h_psi:vnl : 36.98s CPU 37.10s WALL ( 754 calls) add_vuspsi : 19.36s CPU 19.54s WALL ( 754 calls) General routines calbec : 23.78s CPU 23.70s WALL ( 922 calls) fft : 0.82s CPU 0.78s WALL ( 387 calls) ffts : 0.05s CPU 0.06s WALL ( 100 calls) fftw : 102.50s CPU 103.15s WALL ( 350480 calls) interpolate : 0.26s CPU 0.26s WALL ( 100 calls) Parallel routines fft_scatter : 29.41s CPU 29.13s WALL ( 350967 calls) PWSCF : 4m54.23s CPU 5m10.84s WALL This run was terminated on: 20:19:20 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=