Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:49: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 50 35 9 3526 2033 284 Max 51 36 10 3537 2056 294 Sum 3661 2545 685 254333 147161 20735 bravais-lattice index = 14 lattice parameter (alat) = 12.3059 a.u. unit-cell volume = 3491.3041 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 134.00 number of Kohn-Sham states= 160 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 265.0000 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)= 12.305896 celldm(2)= 1.147420 celldm(3)= 1.699171 celldm(4)= -0.179317 celldm(5)= -0.212860 celldm(6)= 0.013264 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.015220 1.147319 0.000000 ) a(3) = ( -0.361685 -0.299920 1.632916 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.013265 0.219060 ) b(2) = ( 0.000000 0.871597 0.160087 ) b(3) = ( 0.000000 0.000000 0.612402 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 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 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 atomic species valence mass pseudopotential Ta 13.00 180.94790 Ta( 1.00) Te 6.00 127.60000 Te( 1.00) Cl 7.00 35.45300 Cl( 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 0.2041338), wk = 0.0740741 k( 3) = ( 0.0000000 0.2905323 0.0533625), wk = 0.0740741 k( 4) = ( 0.0000000 0.2905323 0.2574963), wk = 0.0740741 k( 5) = ( 0.0000000 0.2905323 -0.1507714), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0044218 0.0730200), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0044218 0.2771539), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0044218 -0.1311138), wk = 0.0740741 k( 9) = ( 0.3333333 0.2861106 0.1263825), wk = 0.0740741 k( 10) = ( 0.3333333 0.2861106 0.3305164), wk = 0.0740741 k( 11) = ( 0.3333333 0.2861106 -0.0777513), wk = 0.0740741 k( 12) = ( 0.3333333 -0.2949541 0.0196576), wk = 0.0740741 k( 13) = ( 0.3333333 -0.2949541 0.2237914), wk = 0.0740741 k( 14) = ( 0.3333333 -0.2949541 -0.1844763), 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: 254333 G-vectors FFT dimensions: ( 64, 75, 120) Smooth grid: 147161 G-vectors FFT dimensions: ( 54, 64, 96) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.29 Mb ( 528, 160) NL pseudopotentials 2.47 Mb ( 264, 612) Each V/rho on FFT grid 0.15 Mb ( 9600) Each G-vector array 0.03 Mb ( 3530) G-vector shells 0.03 Mb ( 3478) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.16 Mb ( 528, 640) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 2.99 Mb ( 612, 2, 160) Arrays for rho mixing 1.17 Mb ( 9600, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 133.99739, renormalised to 134.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 9.4 secs per-process dynamical memory: 67.7 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.5 secs total energy = -811.35894228 Ry Harris-Foulkes estimate = -812.30996279 Ry estimated scf accuracy < 1.24724762 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 3.6 total cpu time spent up to now is 62.3 secs total energy = -810.78084658 Ry Harris-Foulkes estimate = -812.71106852 Ry estimated scf accuracy < 5.40904545 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.31E-04, avg # of iterations = 3.0 total cpu time spent up to now is 81.5 secs total energy = -811.90559220 Ry Harris-Foulkes estimate = -812.04215204 Ry estimated scf accuracy < 0.42836622 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 2.3 total cpu time spent up to now is 95.8 secs total energy = -811.93911780 Ry Harris-Foulkes estimate = -811.95612912 Ry estimated scf accuracy < 0.05705367 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 4.9 total cpu time spent up to now is 114.3 secs total energy = -811.94491949 Ry Harris-Foulkes estimate = -811.95132804 Ry estimated scf accuracy < 0.01609641 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-05, avg # of iterations = 3.0 total cpu time spent up to now is 132.0 secs total energy = -811.94786791 Ry Harris-Foulkes estimate = -811.94878606 Ry estimated scf accuracy < 0.00225051 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-06, avg # of iterations = 5.8 total cpu time spent up to now is 153.7 secs total energy = -811.94830216 Ry Harris-Foulkes estimate = -811.94843272 Ry estimated scf accuracy < 0.00034801 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 2.0 total cpu time spent up to now is 169.9 secs total energy = -811.94834873 Ry Harris-Foulkes estimate = -811.94837775 Ry estimated scf accuracy < 0.00006404 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 2.9 total cpu time spent up to now is 187.2 secs total energy = -811.94836247 Ry Harris-Foulkes estimate = -811.94836296 Ry estimated scf accuracy < 0.00000130 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.67E-10, avg # of iterations = 3.0 total cpu time spent up to now is 205.8 secs total energy = -811.94836284 Ry Harris-Foulkes estimate = -811.94836298 Ry estimated scf accuracy < 0.00000027 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.00E-10, avg # of iterations = 2.0 total cpu time spent up to now is 222.7 secs total energy = -811.94836291 Ry Harris-Foulkes estimate = -811.94836293 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-11, avg # of iterations = 2.0 total cpu time spent up to now is 239.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18401 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.6671 -11.6671 -11.4902 -11.4902 -11.0177 -11.0177 -10.9750 -10.9750 -10.8759 -10.8759 -10.8574 -10.8574 -10.8193 -10.8193 -10.8074 -10.8074 -10.6713 -10.6713 -10.5652 -10.5652 -10.4842 -10.4842 -10.4838 -10.4838 -9.8530 -9.8530 -7.6054 -7.6054 -7.5614 -7.5614 -5.1219 -5.1219 -1.7096 -1.7096 -1.5416 -1.5416 -1.3451 -1.3451 -0.9959 -0.9959 -0.9715 -0.9715 -0.8772 -0.8772 -0.6935 -0.6935 -0.6052 -0.6052 -0.5869 -0.5869 -0.4624 -0.4624 -0.3890 -0.3890 -0.3334 -0.3334 -0.3003 -0.3003 -0.2297 -0.2297 -0.1995 -0.1995 0.1463 0.1463 0.2244 0.2244 0.3545 0.3545 0.3591 0.3591 0.5905 0.5905 0.6506 0.6506 0.8637 0.8637 1.1089 1.1089 1.1504 1.1504 1.2255 1.2255 1.4343 1.4343 1.4670 1.4670 1.4834 1.4834 1.5816 1.5816 1.6531 1.6531 1.7351 1.7351 1.8373 1.8373 1.9245 1.9245 1.9880 1.9880 2.0800 2.0800 2.1486 2.1486 2.2259 2.2259 2.2640 2.2640 2.3185 2.3185 2.3244 2.3244 2.3824 2.3824 2.5958 2.5958 2.8123 2.8123 4.4799 4.4799 4.9560 4.9560 5.2404 5.2404 5.3667 5.3667 5.4713 5.4713 5.5609 5.5609 5.8027 5.8027 5.8276 5.8276 6.0667 6.0667 6.5104 6.5104 7.0065 7.0065 8.5114 8.5114 8.5758 8.5758 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2041 ( 18421 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.6411 -11.6411 -11.5247 -11.5247 -11.0293 -11.0293 -10.9658 -10.9658 -10.8705 -10.8705 -10.8586 -10.8586 -10.8269 -10.8269 -10.7956 -10.7956 -10.6392 -10.6392 -10.5853 -10.5853 -10.5171 -10.5171 -10.4626 -10.4626 -9.8488 -9.8488 -7.6084 -7.6084 -7.5618 -7.5618 -5.1237 -5.1237 -1.6198 -1.6198 -1.5329 -1.5329 -1.4335 -1.4335 -1.1059 -1.1059 -0.8642 -0.8642 -0.8262 -0.8262 -0.7664 -0.7664 -0.6148 -0.6148 -0.5919 -0.5919 -0.4890 -0.4890 -0.3827 -0.3827 -0.3183 -0.3183 -0.2569 -0.2569 -0.1740 -0.1740 -0.0703 -0.0703 0.0647 0.0647 0.2173 0.2173 0.3311 0.3311 0.3717 0.3717 0.4572 0.4572 0.5953 0.5953 0.7573 0.7573 0.9529 0.9529 1.2154 1.2154 1.2908 1.2908 1.4011 1.4011 1.5108 1.5108 1.5943 1.5943 1.7036 1.7036 1.7514 1.7514 1.7831 1.7831 1.8752 1.8752 1.9319 1.9319 1.9960 1.9960 2.0502 2.0502 2.1105 2.1105 2.1634 2.1634 2.2233 2.2233 2.2882 2.2882 2.3378 2.3378 2.4089 2.4089 2.5925 2.5925 2.8060 2.8060 4.4779 4.4779 4.9144 4.9144 5.2272 5.2272 5.3822 5.3822 5.4856 5.4856 5.5620 5.5620 5.7489 5.7489 5.8425 5.8425 6.0264 6.0264 6.5104 6.5104 7.0112 7.0112 8.5225 8.5225 8.5636 8.5636 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905 0.0534 ( 18407 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.5896 -11.5896 -11.4770 -11.4770 -11.0628 -11.0628 -10.9743 -10.9743 -10.9286 -10.9286 -10.8878 -10.8878 -10.8226 -10.8226 -10.8046 -10.8046 -10.6400 -10.6400 -10.5787 -10.5787 -10.5082 -10.5082 -10.4698 -10.4698 -9.8523 -9.8523 -7.5982 -7.5982 -7.5563 -7.5563 -5.1188 -5.1188 -1.7858 -1.7858 -1.5013 -1.5013 -1.0982 -1.0982 -1.0833 -1.0833 -0.9066 -0.9066 -0.8178 -0.8178 -0.7787 -0.7787 -0.6772 -0.6772 -0.5033 -0.5033 -0.4888 -0.4888 -0.3988 -0.3988 -0.3017 -0.3017 -0.1971 -0.1971 -0.1099 -0.1099 0.0188 0.0188 0.0561 0.0561 0.1897 0.1897 0.2325 0.2325 0.3683 0.3683 0.5730 0.5730 0.6437 0.6437 0.8504 0.8504 1.0952 1.0952 1.1848 1.1848 1.2474 1.2474 1.3630 1.3630 1.4481 1.4481 1.4771 1.4771 1.5569 1.5569 1.6842 1.6842 1.7667 1.7667 1.8117 1.8117 1.8749 1.8749 1.9414 1.9414 2.0220 2.0220 2.0369 2.0369 2.1609 2.1609 2.1908 2.1908 2.2434 2.2434 2.2848 2.2848 2.3854 2.3854 2.5900 2.5900 2.7453 2.7453 4.4705 4.4705 4.8576 4.8576 5.2127 5.2127 5.4268 5.4268 5.5333 5.5333 5.6026 5.6026 5.8019 5.8019 5.9144 5.9144 6.0777 6.0777 6.4705 6.4705 6.9960 6.9960 8.5467 8.5467 8.7106 8.7106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905 0.2575 ( 18406 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5630 -11.5630 -11.5061 -11.5061 -11.0723 -11.0723 -10.9722 -10.9722 -10.9259 -10.9259 -10.8849 -10.8849 -10.8251 -10.8251 -10.7999 -10.7999 -10.6293 -10.6293 -10.5893 -10.5893 -10.5139 -10.5139 -10.4624 -10.4624 -9.8504 -9.8504 -7.5997 -7.5997 -7.5564 -7.5564 -5.1204 -5.1204 -1.7925 -1.7925 -1.4536 -1.4536 -1.1744 -1.1744 -1.1141 -1.1141 -0.8724 -0.8724 -0.8354 -0.8354 -0.7170 -0.7170 -0.6510 -0.6510 -0.4992 -0.4992 -0.4408 -0.4408 -0.3515 -0.3515 -0.3122 -0.3122 -0.2934 -0.2934 -0.1106 -0.1106 -0.0398 -0.0398 0.0463 0.0463 0.1330 0.1330 0.3078 0.3078 0.4027 0.4027 0.5344 0.5344 0.7098 0.7098 0.8203 0.8203 1.0235 1.0235 1.1790 1.1790 1.2777 1.2777 1.3854 1.3854 1.4234 1.4234 1.5386 1.5386 1.5901 1.5901 1.6162 1.6162 1.7071 1.7071 1.7610 1.7610 1.9131 1.9131 1.9728 1.9728 2.0317 2.0317 2.0713 2.0713 2.1738 2.1738 2.2103 2.2103 2.2452 2.2452 2.2830 2.2830 2.3845 2.3845 2.5943 2.5943 2.7382 2.7382 4.4715 4.4715 4.8973 4.8973 5.2651 5.2651 5.3913 5.3913 5.5061 5.5061 5.5637 5.5637 5.7363 5.7363 5.9132 5.9132 6.0856 6.0856 6.4693 6.4693 7.0031 7.0031 8.5569 8.5569 8.7128 8.7129 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2905-0.1508 ( 18388 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.5796 -11.5796 -11.4882 -11.4882 -11.0547 -11.0547 -10.9885 -10.9885 -10.9270 -10.9270 -10.8800 -10.8800 -10.8170 -10.8170 -10.8096 -10.8096 -10.6566 -10.6566 -10.5808 -10.5808 -10.4905 -10.4905 -10.4720 -10.4720 -9.8510 -9.8510 -7.5983 -7.5983 -7.5561 -7.5561 -5.1204 -5.1204 -1.7624 -1.7624 -1.5572 -1.5572 -1.1064 -1.1064 -1.0525 -1.0525 -0.9362 -0.9362 -0.8434 -0.8434 -0.7994 -0.7994 -0.7011 -0.7011 -0.5298 -0.5298 -0.4314 -0.4314 -0.3517 -0.3517 -0.2588 -0.2588 -0.1494 -0.1494 -0.0823 -0.0823 0.0315 0.0315 0.0744 0.0744 0.1764 0.1764 0.2645 0.2645 0.4415 0.4415 0.5185 0.5185 0.6635 0.6635 0.7422 0.7422 0.9443 0.9443 1.1453 1.1453 1.2093 1.2093 1.3515 1.3515 1.4276 1.4276 1.5444 1.5444 1.5994 1.5994 1.6789 1.6789 1.7718 1.7718 1.8147 1.8147 1.9048 1.9048 1.9764 1.9764 2.0272 2.0272 2.1070 2.1070 2.1428 2.1428 2.1793 2.1793 2.2342 2.2342 2.3038 2.3038 2.3854 2.3854 2.5630 2.5630 2.7520 2.7520 4.4653 4.4653 4.8463 4.8463 5.2235 5.2235 5.4471 5.4471 5.5307 5.5307 5.5809 5.5809 5.7704 5.7704 5.9099 5.9099 6.0859 6.0859 6.4657 6.4657 6.9917 6.9917 8.6081 8.6081 8.6406 8.6406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0044 0.0730 ( 18397 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.5811 -11.5811 -11.4870 -11.4870 -11.0077 -11.0077 -10.9572 -10.9572 -10.9038 -10.9038 -10.8626 -10.8626 -10.8174 -10.8174 -10.8057 -10.8057 -10.6419 -10.6419 -10.6271 -10.6271 -10.5392 -10.5392 -10.5206 -10.5206 -9.8269 -9.8269 -7.6406 -7.6406 -7.5950 -7.5950 -5.0849 -5.0849 -1.7776 -1.7776 -1.6013 -1.6013 -1.1581 -1.1581 -1.0084 -1.0084 -0.9620 -0.9620 -0.8812 -0.8812 -0.7683 -0.7683 -0.7568 -0.7568 -0.6805 -0.6805 -0.4811 -0.4811 -0.3883 -0.3883 -0.2762 -0.2762 -0.1421 -0.1421 -0.1120 -0.1120 0.0493 0.0493 0.1700 0.1700 0.2492 0.2492 0.3469 0.3469 0.4641 0.4641 0.5328 0.5328 0.6450 0.6450 0.8279 0.8279 1.1200 1.1200 1.1857 1.1857 1.3454 1.3454 1.4093 1.4093 1.5211 1.5211 1.5648 1.5648 1.6091 1.6091 1.6751 1.6751 1.7618 1.7618 1.7961 1.7961 1.8577 1.8577 1.9186 1.9186 1.9733 1.9733 2.0145 2.0145 2.1102 2.1102 2.1906 2.1906 2.2870 2.2870 2.3216 2.3216 2.4894 2.4894 2.7018 2.7018 2.9014 2.9014 4.2600 4.2600 4.8219 4.8219 5.1485 5.1485 5.4072 5.4072 5.5475 5.5475 5.6056 5.6056 5.7466 5.7466 5.9034 5.9034 5.9963 5.9963 6.5253 6.5253 6.9468 6.9468 8.5837 8.5837 8.6713 8.6721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0044 0.2772 ( 18379 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.5604 -11.5604 -11.5085 -11.5085 -11.0112 -11.0112 -10.9593 -10.9593 -10.9072 -10.9072 -10.8556 -10.8556 -10.8277 -10.8277 -10.7923 -10.7923 -10.6584 -10.6584 -10.6135 -10.6135 -10.5433 -10.5433 -10.5151 -10.5151 -9.8240 -9.8240 -7.6406 -7.6406 -7.5972 -7.5972 -5.0862 -5.0862 -1.7932 -1.7932 -1.5041 -1.5041 -1.2341 -1.2341 -1.1226 -1.1226 -0.9421 -0.9421 -0.8528 -0.8528 -0.7624 -0.7624 -0.6877 -0.6877 -0.5780 -0.5780 -0.4282 -0.4282 -0.3878 -0.3878 -0.3022 -0.3022 -0.2499 -0.2499 -0.1878 -0.1878 -0.0070 -0.0070 0.0389 0.0389 0.2579 0.2579 0.3752 0.3752 0.4965 0.4965 0.5935 0.5935 0.7051 0.7051 0.8770 0.8770 1.1834 1.1834 1.2660 1.2660 1.3504 1.3504 1.4190 1.4190 1.4956 1.4956 1.5201 1.5201 1.5818 1.5818 1.6455 1.6455 1.7215 1.7215 1.7833 1.7833 1.8111 1.8111 1.9529 1.9529 2.0048 2.0048 2.0699 2.0699 2.0966 2.0966 2.1969 2.1969 2.2824 2.2824 2.3460 2.3460 2.4376 2.4376 2.6935 2.6935 2.8779 2.8779 4.2653 4.2653 4.8679 4.8679 5.1896 5.1896 5.3851 5.3851 5.4748 5.4748 5.5636 5.5636 5.7268 5.7268 5.8929 5.8929 6.0334 6.0334 6.5213 6.5213 6.9736 6.9736 8.5483 8.5483 8.6364 8.6364 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0044-0.1311 ( 18380 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5098 -29.5098 -11.5830 -11.5830 -11.4826 -11.4826 -11.0025 -11.0025 -10.9665 -10.9665 -10.8957 -10.8957 -10.8625 -10.8625 -10.8283 -10.8283 -10.7972 -10.7972 -10.6567 -10.6567 -10.6428 -10.6428 -10.5221 -10.5221 -10.5126 -10.5126 -9.8247 -9.8247 -7.6398 -7.6398 -7.5963 -7.5963 -5.0859 -5.0859 -1.7802 -1.7802 -1.5832 -1.5832 -1.1640 -1.1640 -1.0674 -1.0674 -0.9632 -0.9632 -0.8929 -0.8929 -0.7779 -0.7779 -0.6691 -0.6691 -0.6217 -0.6217 -0.5209 -0.5209 -0.4130 -0.4130 -0.3323 -0.3323 -0.1896 -0.1896 -0.1087 -0.1087 0.0401 0.0401 0.0973 0.0973 0.3127 0.3127 0.4061 0.4061 0.5110 0.5110 0.6062 0.6062 0.6422 0.6422 0.8348 0.8348 1.1381 1.1381 1.2196 1.2196 1.2922 1.2922 1.4372 1.4372 1.5217 1.5217 1.5593 1.5593 1.6111 1.6111 1.7063 1.7063 1.7347 1.7347 1.7602 1.7602 1.8133 1.8133 1.8886 1.8886 1.9479 1.9479 2.0538 2.0538 2.1036 2.1036 2.2075 2.2075 2.2892 2.2892 2.3329 2.3329 2.4515 2.4515 2.7018 2.7018 2.8994 2.8994 4.2538 4.2538 4.8366 4.8366 5.1636 5.1636 5.3929 5.3929 5.5046 5.5046 5.5788 5.5788 5.7801 5.7801 5.9027 5.9027 6.0113 6.0113 6.5275 6.5275 6.9583 6.9583 8.5503 8.5503 8.6212 8.6212 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 0.1264 ( 18386 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5300 -11.5300 -11.4597 -11.4597 -11.0475 -11.0475 -10.9684 -10.9684 -10.9232 -10.9232 -10.8724 -10.8724 -10.8222 -10.8222 -10.8023 -10.8023 -10.6443 -10.6443 -10.6145 -10.6145 -10.5401 -10.5401 -10.5269 -10.5269 -9.8553 -9.8553 -7.6442 -7.6442 -7.6007 -7.6007 -5.0688 -5.0688 -1.5567 -1.5567 -1.4582 -1.4582 -1.2876 -1.2876 -1.1653 -1.1653 -0.9155 -0.9155 -0.8139 -0.8139 -0.7183 -0.7183 -0.6338 -0.6338 -0.5200 -0.5200 -0.3951 -0.3951 -0.2897 -0.2897 -0.2378 -0.2378 -0.1633 -0.1633 -0.1206 -0.1206 -0.0702 -0.0702 0.1081 0.1081 0.1897 0.1897 0.2762 0.2762 0.3801 0.3801 0.4696 0.4696 0.6654 0.6654 0.8641 0.8641 1.0831 1.0831 1.1883 1.1883 1.2657 1.2657 1.3457 1.3457 1.4190 1.4190 1.4961 1.4961 1.5440 1.5440 1.5825 1.5825 1.6383 1.6383 1.7349 1.7349 1.8070 1.8070 1.8828 1.8828 1.9677 1.9677 2.0646 2.0646 2.1355 2.1355 2.2187 2.2187 2.2977 2.2977 2.3316 2.3316 2.4574 2.4574 2.7873 2.7873 2.8502 2.8502 4.3166 4.3166 4.8539 4.8539 5.1819 5.1819 5.4406 5.4406 5.5095 5.5095 5.6808 5.6808 5.8143 5.8143 5.9067 5.9067 6.0611 6.0611 6.5507 6.5507 6.9272 6.9272 8.6013 8.6013 8.6328 8.6329 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861 0.3305 ( 18388 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5219 -11.5219 -11.4674 -11.4674 -11.0452 -11.0452 -10.9696 -10.9696 -10.9230 -10.9230 -10.8724 -10.8724 -10.8201 -10.8201 -10.7991 -10.7991 -10.6581 -10.6581 -10.6353 -10.6353 -10.5228 -10.5228 -10.5177 -10.5177 -9.8532 -9.8532 -7.6441 -7.6441 -7.6007 -7.6007 -5.0703 -5.0703 -1.5372 -1.5372 -1.4810 -1.4810 -1.3131 -1.3131 -1.1770 -1.1770 -0.9245 -0.9245 -0.8173 -0.8173 -0.7081 -0.7081 -0.6041 -0.6041 -0.5417 -0.5417 -0.3864 -0.3864 -0.3191 -0.3191 -0.2738 -0.2738 -0.1404 -0.1404 -0.0735 -0.0735 0.0210 0.0210 0.1673 0.1673 0.2055 0.2055 0.2806 0.2806 0.3464 0.3464 0.3874 0.3874 0.6859 0.6859 0.8605 0.8605 1.1234 1.1234 1.1906 1.1906 1.2244 1.2244 1.2628 1.2628 1.3772 1.3772 1.4417 1.4417 1.5605 1.5605 1.6396 1.6396 1.6738 1.6738 1.7374 1.7374 1.8198 1.8198 1.8868 1.8868 2.0009 2.0009 2.0837 2.0837 2.1209 2.1209 2.2134 2.2134 2.2448 2.2448 2.3228 2.3228 2.4755 2.4755 2.7814 2.7814 2.8696 2.8696 4.3191 4.3191 4.8418 4.8418 5.1930 5.1930 5.4322 5.4322 5.5234 5.5234 5.6643 5.6643 5.8300 5.8300 5.8907 5.8907 6.0527 6.0527 6.5497 6.5497 6.9331 6.9331 8.5143 8.5143 8.6639 8.6639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2861-0.0778 ( 18377 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5428 -11.5428 -11.4440 -11.4440 -11.0349 -11.0349 -10.9733 -10.9733 -10.9239 -10.9239 -10.8821 -10.8821 -10.8140 -10.8140 -10.8085 -10.8085 -10.6521 -10.6521 -10.6350 -10.6350 -10.5290 -10.5290 -10.5120 -10.5120 -9.8559 -9.8559 -7.6432 -7.6432 -7.5991 -7.5991 -5.0679 -5.0679 -1.6385 -1.6385 -1.5038 -1.5038 -1.2186 -1.2186 -1.0280 -1.0280 -0.9849 -0.9849 -0.8884 -0.8884 -0.7287 -0.7287 -0.5908 -0.5908 -0.4335 -0.4335 -0.4049 -0.4049 -0.3436 -0.3436 -0.2745 -0.2745 -0.2009 -0.2009 -0.1594 -0.1594 -0.1028 -0.1028 0.1776 0.1776 0.1915 0.1915 0.3199 0.3199 0.4516 0.4516 0.5196 0.5196 0.6960 0.6960 0.8498 0.8498 1.1475 1.1475 1.2467 1.2467 1.2757 1.2757 1.3325 1.3325 1.4336 1.4336 1.4741 1.4741 1.5034 1.5034 1.5908 1.5908 1.6264 1.6264 1.6571 1.6571 1.7328 1.7328 1.9217 1.9217 2.0000 2.0000 2.0334 2.0334 2.1172 2.1172 2.1850 2.1850 2.2491 2.2491 2.2793 2.2793 2.5258 2.5258 2.7683 2.7683 2.8476 2.8476 4.3187 4.3187 4.8879 4.8879 5.2302 5.2302 5.3933 5.3933 5.5429 5.5429 5.6344 5.6344 5.8556 5.8556 5.9111 5.9111 6.0465 6.0465 6.5539 6.5539 6.9322 6.9322 8.4890 8.4890 8.6477 8.6477 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2950 0.0197 ( 18398 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5150 -11.5150 -11.4639 -11.4639 -11.0330 -11.0330 -10.9791 -10.9791 -10.9494 -10.9494 -10.8641 -10.8641 -10.8317 -10.8317 -10.8022 -10.8022 -10.6479 -10.6479 -10.6232 -10.6232 -10.5321 -10.5321 -10.5208 -10.5208 -9.8448 -9.8448 -7.6414 -7.6414 -7.5944 -7.5944 -5.0774 -5.0774 -1.7693 -1.7693 -1.3872 -1.3872 -1.1995 -1.1995 -1.0795 -1.0795 -0.9126 -0.9126 -0.8130 -0.8130 -0.7583 -0.7583 -0.5973 -0.5973 -0.5531 -0.5531 -0.4126 -0.4126 -0.3097 -0.3097 -0.2682 -0.2682 -0.2167 -0.2167 -0.1037 -0.1037 -0.0421 -0.0421 0.0958 0.0958 0.2661 0.2661 0.3436 0.3436 0.4858 0.4858 0.5576 0.5576 0.5970 0.5970 0.7815 0.7815 1.0445 1.0445 1.1597 1.1597 1.2985 1.2985 1.3604 1.3604 1.4038 1.4038 1.4617 1.4617 1.5261 1.5261 1.5577 1.5577 1.6105 1.6105 1.6721 1.6721 1.7442 1.7442 1.9128 1.9128 2.0591 2.0591 2.1014 2.1014 2.1399 2.1399 2.2376 2.2376 2.2806 2.2806 2.3495 2.3495 2.4159 2.4159 2.8296 2.8296 2.8903 2.8903 4.3437 4.3437 4.8364 4.8364 5.1640 5.1640 5.3945 5.3945 5.5305 5.5305 5.6169 5.6169 5.7633 5.7633 5.9286 5.9286 6.0820 6.0820 6.5422 6.5422 6.9107 6.9107 8.5842 8.5842 8.7057 8.7057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2950 0.2238 ( 18387 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.4954 -11.4954 -11.4836 -11.4836 -11.0275 -11.0275 -10.9826 -10.9826 -10.9460 -10.9460 -10.8758 -10.8758 -10.8316 -10.8316 -10.8020 -10.8020 -10.6384 -10.6384 -10.6294 -10.6294 -10.5341 -10.5341 -10.5165 -10.5165 -9.8437 -9.8437 -7.6420 -7.6420 -7.5935 -7.5935 -5.0767 -5.0767 -1.7312 -1.7312 -1.4738 -1.4738 -1.1816 -1.1816 -1.0554 -1.0554 -0.9279 -0.9279 -0.8995 -0.8995 -0.7488 -0.7488 -0.6501 -0.6501 -0.4774 -0.4774 -0.4570 -0.4570 -0.3414 -0.3414 -0.2836 -0.2836 -0.1456 -0.1456 -0.0715 -0.0715 0.1015 0.1015 0.1765 0.1765 0.2811 0.2811 0.3344 0.3344 0.4240 0.4240 0.5099 0.5099 0.6133 0.6133 0.7561 0.7561 1.0228 1.0228 1.1839 1.1839 1.2737 1.2737 1.3610 1.3610 1.3896 1.3896 1.4494 1.4494 1.4985 1.4985 1.5820 1.5820 1.6557 1.6557 1.7493 1.7493 1.8090 1.8090 1.8756 1.8756 1.9406 1.9406 2.0321 2.0321 2.1638 2.1638 2.2117 2.2117 2.2560 2.2560 2.3084 2.3084 2.5072 2.5072 2.8285 2.8285 2.9043 2.9043 4.3479 4.3479 4.7975 4.7975 5.1034 5.1034 5.4933 5.4933 5.5510 5.5510 5.6485 5.6485 5.7455 5.7455 5.9281 5.9281 6.0410 6.0410 6.5317 6.5317 6.9289 6.9289 8.5166 8.5166 8.7353 8.7354 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.2950-0.1845 ( 18406 PWs) bands (ev): -65.3916 -65.3916 -65.3916 -65.3916 -38.2351 -38.2351 -38.2351 -38.2351 -29.5353 -29.5353 -29.5353 -29.5353 -29.5099 -29.5099 -29.5099 -29.5099 -11.5134 -11.5134 -11.4640 -11.4640 -11.0350 -11.0350 -10.9694 -10.9694 -10.9459 -10.9459 -10.8809 -10.8809 -10.8406 -10.8406 -10.7953 -10.7953 -10.6465 -10.6465 -10.6217 -10.6217 -10.5334 -10.5334 -10.5170 -10.5170 -9.8435 -9.8435 -7.6407 -7.6407 -7.5949 -7.5949 -5.0763 -5.0763 -1.7652 -1.7652 -1.4305 -1.4305 -1.1808 -1.1808 -1.0331 -1.0331 -0.9622 -0.9622 -0.8832 -0.8832 -0.7547 -0.7547 -0.6449 -0.6449 -0.4818 -0.4818 -0.3644 -0.3644 -0.3055 -0.3055 -0.2753 -0.2753 -0.2515 -0.2515 -0.0319 -0.0319 0.0469 0.0469 0.1712 0.1712 0.2382 0.2382 0.3046 0.3046 0.3796 0.3796 0.4255 0.4255 0.5768 0.5768 0.8463 0.8463 1.1375 1.1375 1.2282 1.2282 1.2974 1.2974 1.3394 1.3394 1.3789 1.3789 1.4923 1.4923 1.5341 1.5341 1.5953 1.5953 1.6474 1.6474 1.7267 1.7267 1.7821 1.7821 1.9061 1.9061 1.9590 1.9590 2.0316 2.0316 2.1060 2.1060 2.1954 2.1954 2.2731 2.2731 2.3118 2.3118 2.4618 2.4618 2.8297 2.8297 2.8862 2.8862 4.3455 4.3455 4.8122 4.8122 5.1304 5.1304 5.4586 5.4586 5.5350 5.5350 5.6324 5.6324 5.7899 5.7899 5.9008 5.9008 6.0548 6.0548 6.5369 6.5369 6.9391 6.9391 8.5418 8.5418 8.6412 8.6412 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.5467 ev ! total energy = -811.94836292 Ry Harris-Foulkes estimate = -811.94836292 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -297.34706304 Ry hartree contribution = 194.66546513 Ry xc contribution = -277.61784113 Ry ewald contribution = -431.64892388 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TaxTeCl3x2.save init_run : 5.62s CPU 5.91s WALL ( 1 calls) electrons : 224.21s CPU 230.19s WALL ( 1 calls) Called by init_run: wfcinit : 4.79s CPU 4.95s WALL ( 1 calls) potinit : 0.11s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 190.74s CPU 194.28s WALL ( 13 calls) sum_band : 29.58s CPU 30.89s WALL ( 13 calls) v_of_rho : 0.14s CPU 0.14s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.13s CPU 0.13s WALL ( 13 calls) newd : 3.78s CPU 4.96s WALL ( 13 calls) mix_rho : 0.12s CPU 0.12s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.46s CPU 0.53s WALL ( 378 calls) cegterg : 181.84s CPU 185.15s WALL ( 182 calls) Called by sum_band: sum_band:bec : 4.10s CPU 4.07s WALL ( 182 calls) addusdens : 1.80s CPU 2.88s WALL ( 13 calls) Called by *egterg: h_psi : 117.31s CPU 118.74s WALL ( 757 calls) s_psi : 17.09s CPU 17.11s WALL ( 757 calls) g_psi : 0.17s CPU 0.15s WALL ( 561 calls) cdiaghg : 33.18s CPU 33.32s WALL ( 729 calls) cegterg:over : 7.16s CPU 7.06s WALL ( 561 calls) cegterg:upda : 5.24s CPU 5.26s WALL ( 561 calls) cegterg:last : 2.20s CPU 2.18s WALL ( 182 calls) cdiaghg:chol : 1.36s CPU 1.41s WALL ( 729 calls) cdiaghg:inve : 1.09s CPU 1.10s WALL ( 729 calls) cdiaghg:para : 2.37s CPU 2.39s WALL ( 1458 calls) Called by h_psi: h_psi:vloc : 90.19s CPU 91.37s WALL ( 757 calls) h_psi:vnl : 26.88s CPU 27.09s WALL ( 757 calls) add_vuspsi : 13.80s CPU 14.11s WALL ( 757 calls) General routines calbec : 18.04s CPU 17.91s WALL ( 939 calls) fft : 0.46s CPU 0.50s WALL ( 397 calls) ffts : 0.07s CPU 0.07s WALL ( 104 calls) fftw : 103.95s CPU 105.30s WALL ( 359748 calls) interpolate : 0.16s CPU 0.18s WALL ( 104 calls) Parallel routines fft_scatter : 63.35s CPU 64.07s WALL ( 360249 calls) PWSCF : 4m 1.02s CPU 4m10.05s WALL This run was terminated on: 9:53:12 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=