Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 14: 1:41 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 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 67 33 9 3547 1243 179 Max 68 34 10 3556 1273 184 Sum 4891 2441 671 255779 90713 13023 bravais-lattice index = 14 lattice parameter (alat) = 13.7263 a.u. unit-cell volume = 2560.8933 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 327.0000 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)= 13.726290 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.078518 celldm(5)= -0.078518 celldm(6)= -0.078518 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.078518 0.996913 0.000000 ) a(3) = ( -0.078518 -0.084945 0.993287 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.078761 0.085784 ) b(2) = ( 0.000000 1.003097 0.085784 ) b(3) = ( 0.000000 0.000000 1.006758 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential S 6.00 32.06500 S( 1.00) C 4.00 12.01070 C( 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 0.3355861), wk = 0.0740741 k( 3) = ( 0.0000000 0.3343656 0.0285947), wk = 0.0740741 k( 4) = ( 0.0000000 0.3343656 0.3641808), wk = 0.0740741 k( 5) = ( 0.0000000 0.3343656 -0.3069914), wk = 0.0740741 k( 6) = ( 0.3333333 0.0262537 0.0285947), wk = 0.0740741 k( 7) = ( 0.3333333 0.0262537 0.3641808), wk = 0.0740741 k( 8) = ( 0.3333333 0.0262537 -0.3069914), wk = 0.0740741 k( 9) = ( 0.3333333 0.3606193 0.0571894), wk = 0.0740741 k( 10) = ( 0.3333333 0.3606193 0.3927754), wk = 0.0740741 k( 11) = ( 0.3333333 0.3606193 -0.2783967), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3081120 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3081120 0.3355861), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3081120 -0.3355861), 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: 255779 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 90713 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 328, 106) NL pseudopotentials 1.23 Mb ( 164, 490) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3555) G-vector shells 0.02 Mb ( 3098) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.12 Mb ( 328, 424) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 1.59 Mb ( 490, 2, 106) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 87.99951, renormalised to 88.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 49.0 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 2.0 total cpu time spent up to now is 18.3 secs total energy = -305.23580905 Ry Harris-Foulkes estimate = -305.49855160 Ry estimated scf accuracy < 0.45890309 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 5.0 total cpu time spent up to now is 26.6 secs total energy = -305.21836155 Ry Harris-Foulkes estimate = -305.55792320 Ry estimated scf accuracy < 0.77174764 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-04, avg # of iterations = 3.1 total cpu time spent up to now is 33.7 secs total energy = -305.38319844 Ry Harris-Foulkes estimate = -305.39609384 Ry estimated scf accuracy < 0.03512938 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-05, avg # of iterations = 5.4 total cpu time spent up to now is 41.4 secs total energy = -305.38942460 Ry Harris-Foulkes estimate = -305.38967007 Ry estimated scf accuracy < 0.00057926 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-07, avg # of iterations = 6.6 total cpu time spent up to now is 52.5 secs total energy = -305.38966131 Ry Harris-Foulkes estimate = -305.38970790 Ry estimated scf accuracy < 0.00009034 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-07, avg # of iterations = 2.9 total cpu time spent up to now is 60.0 secs total energy = -305.38968093 Ry Harris-Foulkes estimate = -305.38969127 Ry estimated scf accuracy < 0.00002030 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-08, avg # of iterations = 2.2 total cpu time spent up to now is 67.0 secs total energy = -305.38968598 Ry Harris-Foulkes estimate = -305.38968660 Ry estimated scf accuracy < 0.00000145 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 74.5 secs total energy = -305.38968639 Ry Harris-Foulkes estimate = -305.38968647 Ry estimated scf accuracy < 0.00000019 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.0 total cpu time spent up to now is 81.4 secs total energy = -305.38968642 Ry Harris-Foulkes estimate = -305.38968643 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-11, avg # of iterations = 3.0 total cpu time spent up to now is 89.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11277 PWs) bands (ev): -13.7129 -13.7129 -13.1814 -13.1814 -13.1805 -13.1805 -13.0613 -13.0613 -11.9886 -11.9886 -11.9874 -11.9874 -10.9399 -10.9399 -10.5618 -10.5618 -10.4553 -10.4553 -8.8399 -8.8399 -8.8390 -8.8390 -6.6959 -6.6959 -6.6955 -6.6955 -5.4460 -5.4460 -4.3109 -4.3109 -3.2217 -3.2217 -3.1452 -3.1452 -3.1408 -3.1408 -2.3055 -2.3055 -2.2183 -2.2183 -2.2162 -2.2162 -2.0904 -2.0904 -1.9316 -1.9316 -1.3245 -1.3245 -1.2969 -1.2969 -1.2562 -1.2562 -1.2376 -1.2376 -1.1094 -1.1094 -1.0885 -1.0885 -0.4529 -0.4529 0.7758 0.7758 0.9257 0.9257 0.9533 0.9533 1.1321 1.1321 1.1385 1.1385 1.1599 1.1599 1.7235 1.7235 1.7448 1.7448 1.8020 1.8020 1.8355 1.8355 2.0196 2.0196 2.4412 2.4412 2.4685 2.4685 2.5069 2.5069 5.2006 5.2006 5.4692 5.4692 5.5549 5.5549 5.5579 5.5579 5.6812 5.6812 5.6814 5.6814 5.9257 5.9257 5.9263 5.9263 6.0448 6.0448 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3356 ( 11335 PWs) bands (ev): -13.6564 -13.6564 -13.2639 -13.2639 -13.1420 -13.1420 -13.0459 -13.0459 -12.0842 -12.0842 -11.9982 -11.9982 -10.9194 -10.9194 -10.5235 -10.5235 -10.5064 -10.5064 -8.7550 -8.7550 -8.7102 -8.7102 -6.7574 -6.7574 -6.7060 -6.7060 -5.5778 -5.5778 -4.3153 -4.3153 -3.4171 -3.4171 -3.0674 -3.0674 -3.0109 -3.0109 -2.4449 -2.4449 -2.1847 -2.1847 -2.1237 -2.1237 -1.9931 -1.9931 -1.9261 -1.9261 -1.5082 -1.5082 -1.3715 -1.3715 -1.2011 -1.2011 -1.1828 -1.1828 -0.9981 -0.9981 -0.8749 -0.8749 -0.5354 -0.5354 0.6197 0.6197 0.8075 0.8075 0.8960 0.8960 1.1577 1.1577 1.2273 1.2273 1.3150 1.3150 1.4897 1.4897 1.7135 1.7135 1.7923 1.7923 1.8148 1.8148 2.1120 2.1120 2.3340 2.3340 2.5076 2.5076 2.5459 2.5459 5.1630 5.1630 5.3388 5.3388 5.5510 5.5510 5.5725 5.5725 5.7880 5.7880 5.8310 5.8310 6.1488 6.1488 6.1921 6.1921 6.2769 6.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3344 0.0286 ( 11335 PWs) bands (ev): -13.6564 -13.6564 -13.2639 -13.2639 -13.1421 -13.1421 -13.0459 -13.0459 -12.0841 -12.0841 -11.9983 -11.9983 -10.9194 -10.9194 -10.5235 -10.5235 -10.5064 -10.5064 -8.7550 -8.7550 -8.7102 -8.7102 -6.7574 -6.7574 -6.7060 -6.7060 -5.5778 -5.5778 -4.3153 -4.3153 -3.4171 -3.4171 -3.0673 -3.0673 -3.0109 -3.0109 -2.4449 -2.4449 -2.1847 -2.1847 -2.1237 -2.1237 -1.9931 -1.9931 -1.9261 -1.9261 -1.5082 -1.5082 -1.3715 -1.3715 -1.2011 -1.2011 -1.1828 -1.1828 -0.9981 -0.9981 -0.8750 -0.8750 -0.5354 -0.5354 0.6197 0.6197 0.8076 0.8076 0.8960 0.8960 1.1576 1.1576 1.2272 1.2272 1.3150 1.3150 1.4897 1.4897 1.7135 1.7135 1.7923 1.7923 1.8148 1.8148 2.1120 2.1120 2.3340 2.3340 2.5076 2.5076 2.5459 2.5459 5.1630 5.1630 5.3388 5.3388 5.5510 5.5510 5.5725 5.5725 5.7880 5.7880 5.8310 5.8310 6.1488 6.1488 6.1921 6.1921 6.2769 6.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3344 0.3642 ( 11368 PWs) bands (ev): -13.6075 -13.6075 -13.2434 -13.2434 -13.1679 -13.1679 -13.0624 -13.0624 -12.1376 -12.1376 -12.0476 -12.0476 -10.9162 -10.9162 -10.5450 -10.5450 -10.4714 -10.4714 -8.6654 -8.6654 -8.5992 -8.5992 -6.7959 -6.7959 -6.6946 -6.6946 -5.7635 -5.7635 -4.2848 -4.2848 -3.5464 -3.5464 -3.0005 -3.0005 -2.9605 -2.9605 -2.5415 -2.5415 -2.1270 -2.1270 -2.0524 -2.0524 -1.9189 -1.9189 -1.7667 -1.7667 -1.6223 -1.6223 -1.5708 -1.5708 -1.1590 -1.1590 -1.1160 -1.1160 -1.0736 -1.0736 -0.6762 -0.6762 -0.6476 -0.6476 0.7177 0.7177 0.7367 0.7367 0.9916 0.9916 1.0252 1.0252 1.0686 1.0686 1.2686 1.2686 1.5268 1.5268 1.7844 1.7844 1.8055 1.8055 1.9119 1.9119 2.2075 2.2075 2.2279 2.2279 2.3238 2.3238 2.5915 2.5915 5.2118 5.2118 5.4386 5.4386 5.5596 5.5596 5.6023 5.6023 5.7830 5.7830 5.9137 5.9137 6.0962 6.0962 6.2593 6.2593 6.4356 6.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3344-0.3070 ( 11348 PWs) bands (ev): -13.6066 -13.6066 -13.2620 -13.2620 -13.1525 -13.1525 -13.0578 -13.0578 -12.1374 -12.1374 -12.0490 -12.0490 -10.9156 -10.9156 -10.5466 -10.5466 -10.4750 -10.4750 -8.6567 -8.6567 -8.6003 -8.6003 -6.7851 -6.7851 -6.7252 -6.7252 -5.7314 -5.7314 -4.2958 -4.2958 -3.5756 -3.5756 -2.9801 -2.9801 -2.9653 -2.9653 -2.5658 -2.5658 -2.0378 -2.0378 -2.0126 -2.0126 -1.9602 -1.9602 -1.9109 -1.9109 -1.6548 -1.6548 -1.3394 -1.3394 -1.2319 -1.2319 -1.1535 -1.1535 -1.0208 -1.0208 -0.6957 -0.6957 -0.6737 -0.6737 0.6325 0.6325 0.7253 0.7253 0.9841 0.9841 1.0591 1.0591 1.1302 1.1302 1.3673 1.3673 1.4801 1.4801 1.6781 1.6781 1.8490 1.8490 1.9779 1.9779 2.1052 2.1052 2.2748 2.2748 2.2979 2.2979 2.6244 2.6244 5.1985 5.1985 5.2198 5.2198 5.4864 5.4864 5.8166 5.8166 5.8327 5.8327 5.8956 5.8956 6.2122 6.2122 6.3029 6.3029 6.4532 6.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0263 0.0286 ( 11335 PWs) bands (ev): -13.6564 -13.6564 -13.2639 -13.2639 -13.1421 -13.1421 -13.0459 -13.0459 -12.0841 -12.0841 -11.9982 -11.9982 -10.9194 -10.9194 -10.5235 -10.5235 -10.5064 -10.5064 -8.7550 -8.7550 -8.7102 -8.7102 -6.7574 -6.7574 -6.7060 -6.7060 -5.5778 -5.5778 -4.3153 -4.3153 -3.4171 -3.4171 -3.0674 -3.0674 -3.0109 -3.0109 -2.4449 -2.4449 -2.1847 -2.1847 -2.1237 -2.1237 -1.9931 -1.9931 -1.9261 -1.9261 -1.5082 -1.5082 -1.3715 -1.3715 -1.2011 -1.2011 -1.1828 -1.1828 -0.9981 -0.9981 -0.8749 -0.8749 -0.5354 -0.5354 0.6197 0.6197 0.8075 0.8075 0.8960 0.8960 1.1576 1.1576 1.2272 1.2272 1.3150 1.3150 1.4897 1.4897 1.7135 1.7135 1.7923 1.7923 1.8148 1.8148 2.1120 2.1120 2.3340 2.3340 2.5076 2.5076 2.5459 2.5459 5.1630 5.1630 5.3388 5.3388 5.5510 5.5510 5.5725 5.5725 5.7880 5.7880 5.8310 5.8310 6.1488 6.1488 6.1921 6.1921 6.2769 6.2769 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0263 0.3642 ( 11368 PWs) bands (ev): -13.6075 -13.6075 -13.2434 -13.2434 -13.1679 -13.1679 -13.0624 -13.0624 -12.1376 -12.1376 -12.0476 -12.0476 -10.9162 -10.9162 -10.5450 -10.5450 -10.4714 -10.4714 -8.6654 -8.6654 -8.5992 -8.5992 -6.7959 -6.7959 -6.6946 -6.6946 -5.7635 -5.7635 -4.2848 -4.2848 -3.5464 -3.5464 -3.0005 -3.0005 -2.9605 -2.9605 -2.5415 -2.5415 -2.1270 -2.1270 -2.0524 -2.0524 -1.9189 -1.9189 -1.7668 -1.7668 -1.6223 -1.6223 -1.5708 -1.5708 -1.1589 -1.1589 -1.1160 -1.1160 -1.0736 -1.0736 -0.6762 -0.6762 -0.6476 -0.6476 0.7176 0.7176 0.7367 0.7367 0.9916 0.9916 1.0252 1.0252 1.0686 1.0686 1.2686 1.2686 1.5268 1.5268 1.7844 1.7844 1.8055 1.8055 1.9119 1.9119 2.2075 2.2075 2.2279 2.2279 2.3238 2.3238 2.5914 2.5914 5.2118 5.2118 5.4386 5.4386 5.5596 5.5596 5.6023 5.6023 5.7830 5.7830 5.9137 5.9137 6.0962 6.0962 6.2593 6.2593 6.4356 6.4356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0263-0.3070 ( 11348 PWs) bands (ev): -13.6066 -13.6066 -13.2620 -13.2620 -13.1525 -13.1525 -13.0578 -13.0578 -12.1374 -12.1374 -12.0490 -12.0490 -10.9156 -10.9156 -10.5466 -10.5466 -10.4750 -10.4750 -8.6567 -8.6567 -8.6003 -8.6003 -6.7851 -6.7851 -6.7253 -6.7253 -5.7314 -5.7314 -4.2958 -4.2958 -3.5756 -3.5756 -2.9801 -2.9801 -2.9653 -2.9653 -2.5659 -2.5659 -2.0378 -2.0378 -2.0126 -2.0126 -1.9602 -1.9602 -1.9109 -1.9109 -1.6548 -1.6548 -1.3394 -1.3394 -1.2319 -1.2319 -1.1534 -1.1534 -1.0208 -1.0208 -0.6957 -0.6957 -0.6737 -0.6737 0.6326 0.6326 0.7253 0.7253 0.9841 0.9841 1.0591 1.0591 1.1302 1.1302 1.3673 1.3673 1.4801 1.4801 1.6781 1.6781 1.8490 1.8490 1.9779 1.9779 2.1052 2.1052 2.2748 2.2748 2.2979 2.2979 2.6244 2.6244 5.1984 5.1984 5.2198 5.2198 5.4864 5.4864 5.8166 5.8166 5.8327 5.8327 5.8956 5.8956 6.2122 6.2122 6.3029 6.3029 6.4532 6.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3606 0.0572 ( 11368 PWs) bands (ev): -13.6075 -13.6075 -13.2434 -13.2434 -13.1679 -13.1679 -13.0624 -13.0624 -12.1375 -12.1375 -12.0476 -12.0476 -10.9162 -10.9162 -10.5450 -10.5450 -10.4714 -10.4714 -8.6654 -8.6654 -8.5992 -8.5992 -6.7960 -6.7960 -6.6946 -6.6946 -5.7635 -5.7635 -4.2848 -4.2848 -3.5464 -3.5464 -3.0005 -3.0005 -2.9605 -2.9605 -2.5415 -2.5415 -2.1270 -2.1270 -2.0524 -2.0524 -1.9189 -1.9189 -1.7667 -1.7667 -1.6223 -1.6223 -1.5708 -1.5708 -1.1590 -1.1590 -1.1160 -1.1160 -1.0736 -1.0736 -0.6762 -0.6762 -0.6475 -0.6475 0.7177 0.7177 0.7366 0.7366 0.9916 0.9916 1.0251 1.0251 1.0686 1.0686 1.2685 1.2685 1.5268 1.5268 1.7844 1.7844 1.8055 1.8055 1.9119 1.9119 2.2075 2.2075 2.2279 2.2279 2.3238 2.3238 2.5915 2.5915 5.2118 5.2118 5.4386 5.4386 5.5596 5.5596 5.6023 5.6023 5.7829 5.7829 5.9137 5.9137 6.0962 6.0962 6.2593 6.2593 6.4357 6.4357 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3606 0.3928 ( 11397 PWs) bands (ev): -13.5610 -13.5610 -13.2021 -13.2021 -13.2012 -13.2012 -13.0778 -13.0778 -12.1531 -12.1531 -12.1521 -12.1521 -10.9169 -10.9169 -10.5743 -10.5743 -10.4074 -10.4074 -8.5410 -8.5410 -8.5405 -8.5405 -6.7384 -6.7384 -6.7377 -6.7377 -5.9658 -5.9658 -4.2745 -4.2745 -3.6530 -3.6530 -2.8758 -2.8758 -2.8701 -2.8701 -2.6787 -2.6787 -2.0785 -2.0785 -2.0726 -2.0726 -1.9746 -1.9746 -1.7689 -1.7689 -1.7538 -1.7538 -1.2643 -1.2643 -1.0964 -1.0964 -1.0752 -1.0752 -0.9508 -0.9508 -0.9445 -0.9445 -0.7205 -0.7205 0.7091 0.7091 0.7327 0.7327 0.7414 0.7414 1.0724 1.0724 1.2594 1.2594 1.2625 1.2625 1.7125 1.7125 1.7231 1.7231 1.9216 1.9216 1.9372 1.9372 1.9462 1.9462 2.2103 2.2103 2.4642 2.4642 2.4952 2.4952 5.2466 5.2466 5.4318 5.4318 5.4462 5.4462 5.8866 5.8866 5.8870 5.8870 6.0724 6.0724 6.0843 6.0843 6.1063 6.1063 6.3472 6.3472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3606-0.2784 ( 11334 PWs) bands (ev): -13.5614 -13.5614 -13.2101 -13.2101 -13.2006 -13.2006 -13.0702 -13.0702 -12.1534 -12.1534 -12.1469 -12.1469 -10.9167 -10.9167 -10.5808 -10.5808 -10.4136 -10.4136 -8.5368 -8.5368 -8.5290 -8.5290 -6.7810 -6.7810 -6.7376 -6.7376 -5.8945 -5.8945 -4.3375 -4.3375 -3.6977 -3.6977 -2.9171 -2.9171 -2.8523 -2.8523 -2.4487 -2.4487 -2.1998 -2.1998 -2.0239 -2.0239 -1.8952 -1.8952 -1.8238 -1.8238 -1.7589 -1.7589 -1.3994 -1.3994 -1.1633 -1.1633 -1.0837 -1.0837 -1.0113 -1.0113 -0.7503 -0.7503 -0.7172 -0.7172 0.6360 0.6360 0.7125 0.7125 0.7645 0.7645 1.1248 1.1248 1.3378 1.3378 1.4646 1.4646 1.5339 1.5339 1.6160 1.6160 1.7476 1.7476 1.9410 1.9410 2.0314 2.0314 2.3061 2.3061 2.4524 2.4524 2.4874 2.4874 5.2371 5.2371 5.3385 5.3385 5.4687 5.4687 5.7561 5.7561 5.8664 5.8664 5.9296 5.9296 6.2395 6.2395 6.5321 6.5321 6.5676 6.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3081 0.0000 ( 11348 PWs) bands (ev): -13.6066 -13.6066 -13.2620 -13.2620 -13.1526 -13.1526 -13.0578 -13.0578 -12.1373 -12.1373 -12.0491 -12.0491 -10.9156 -10.9156 -10.5466 -10.5466 -10.4750 -10.4750 -8.6567 -8.6567 -8.6003 -8.6003 -6.7851 -6.7851 -6.7252 -6.7252 -5.7314 -5.7314 -4.2958 -4.2958 -3.5756 -3.5756 -2.9801 -2.9801 -2.9653 -2.9653 -2.5658 -2.5658 -2.0378 -2.0378 -2.0126 -2.0126 -1.9602 -1.9602 -1.9109 -1.9109 -1.6547 -1.6547 -1.3394 -1.3394 -1.2319 -1.2319 -1.1535 -1.1535 -1.0208 -1.0208 -0.6957 -0.6957 -0.6737 -0.6737 0.6325 0.6325 0.7254 0.7254 0.9841 0.9841 1.0591 1.0591 1.1302 1.1302 1.3673 1.3673 1.4801 1.4801 1.6781 1.6781 1.8490 1.8490 1.9779 1.9779 2.1052 2.1052 2.2748 2.2748 2.2979 2.2979 2.6244 2.6244 5.1985 5.1985 5.2198 5.2198 5.4864 5.4864 5.8166 5.8166 5.8327 5.8327 5.8956 5.8956 6.2122 6.2122 6.3029 6.3029 6.4532 6.4532 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3081 0.3356 ( 11334 PWs) bands (ev): -13.5614 -13.5614 -13.2100 -13.2100 -13.2007 -13.2007 -13.0702 -13.0702 -12.1533 -12.1533 -12.1470 -12.1470 -10.9167 -10.9167 -10.5808 -10.5808 -10.4136 -10.4136 -8.5368 -8.5368 -8.5290 -8.5290 -6.7810 -6.7810 -6.7376 -6.7376 -5.8945 -5.8945 -4.3375 -4.3375 -3.6977 -3.6977 -2.9171 -2.9171 -2.8523 -2.8523 -2.4487 -2.4487 -2.1998 -2.1998 -2.0240 -2.0240 -1.8952 -1.8952 -1.8238 -1.8238 -1.7589 -1.7589 -1.3994 -1.3994 -1.1632 -1.1632 -1.0837 -1.0837 -1.0113 -1.0113 -0.7503 -0.7503 -0.7172 -0.7172 0.6360 0.6360 0.7126 0.7126 0.7644 0.7644 1.1248 1.1248 1.3378 1.3378 1.4646 1.4646 1.5339 1.5339 1.6160 1.6160 1.7476 1.7476 1.9410 1.9410 2.0314 2.0314 2.3060 2.3060 2.4524 2.4524 2.4875 2.4875 5.2371 5.2371 5.3385 5.3385 5.4686 5.4686 5.7561 5.7561 5.8663 5.8663 5.9297 5.9297 6.2395 6.2395 6.5321 6.5321 6.5677 6.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3081-0.3356 ( 11334 PWs) bands (ev): -13.5614 -13.5614 -13.2101 -13.2101 -13.2007 -13.2007 -13.0702 -13.0702 -12.1534 -12.1534 -12.1469 -12.1469 -10.9167 -10.9167 -10.5808 -10.5808 -10.4136 -10.4136 -8.5368 -8.5368 -8.5290 -8.5290 -6.7810 -6.7810 -6.7376 -6.7376 -5.8945 -5.8945 -4.3375 -4.3375 -3.6977 -3.6977 -2.9171 -2.9171 -2.8523 -2.8523 -2.4487 -2.4487 -2.1998 -2.1998 -2.0239 -2.0239 -1.8952 -1.8952 -1.8238 -1.8238 -1.7589 -1.7589 -1.3994 -1.3994 -1.1632 -1.1632 -1.0837 -1.0837 -1.0113 -1.0113 -0.7503 -0.7503 -0.7172 -0.7172 0.6360 0.6360 0.7126 0.7126 0.7644 0.7644 1.1248 1.1248 1.3378 1.3378 1.4646 1.4646 1.5339 1.5339 1.6160 1.6160 1.7476 1.7476 1.9410 1.9410 2.0314 2.0314 2.3061 2.3061 2.4524 2.4524 2.4875 2.4875 5.2371 5.2371 5.3385 5.3385 5.4686 5.4686 5.7561 5.7561 5.8663 5.8663 5.9297 5.9297 6.2395 6.2395 6.5321 6.5321 6.5676 6.5677 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.0530 ev ! total energy = -305.38968643 Ry Harris-Foulkes estimate = -305.38968643 Ry estimated scf accuracy < 7.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -65.01991079 Ry hartree contribution = 64.84709442 Ry xc contribution = -75.42996881 Ry ewald contribution = -229.78690124 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file CS14.save init_run : 2.92s CPU 3.05s WALL ( 1 calls) electrons : 83.57s CPU 85.11s WALL ( 1 calls) Called by init_run: wfcinit : 2.27s CPU 2.34s WALL ( 1 calls) potinit : 0.12s CPU 0.11s WALL ( 1 calls) Called by electrons: c_bands : 70.02s CPU 70.78s WALL ( 11 calls) sum_band : 11.47s CPU 11.89s WALL ( 11 calls) v_of_rho : 0.14s CPU 0.13s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.13s CPU 0.12s WALL ( 11 calls) newd : 1.97s CPU 2.31s WALL ( 11 calls) mix_rho : 0.08s CPU 0.08s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.19s WALL ( 322 calls) cegterg : 66.48s CPU 67.19s WALL ( 154 calls) Called by sum_band: sum_band:bec : 2.56s CPU 2.55s WALL ( 154 calls) addusdens : 0.62s CPU 0.93s WALL ( 11 calls) Called by *egterg: h_psi : 42.59s CPU 43.31s WALL ( 703 calls) s_psi : 5.14s CPU 5.07s WALL ( 703 calls) g_psi : 0.06s CPU 0.06s WALL ( 535 calls) cdiaghg : 14.64s CPU 14.68s WALL ( 675 calls) cegterg:over : 2.45s CPU 2.48s WALL ( 535 calls) cegterg:upda : 1.66s CPU 1.67s WALL ( 535 calls) cegterg:last : 0.63s CPU 0.62s WALL ( 154 calls) cdiaghg:chol : 0.68s CPU 0.67s WALL ( 675 calls) cdiaghg:inve : 0.47s CPU 0.48s WALL ( 675 calls) cdiaghg:para : 1.00s CPU 0.97s WALL ( 1350 calls) Called by h_psi: h_psi:vloc : 32.04s CPU 32.67s WALL ( 703 calls) h_psi:vnl : 10.43s CPU 10.56s WALL ( 703 calls) add_vuspsi : 5.64s CPU 5.71s WALL ( 703 calls) General routines calbec : 6.50s CPU 6.57s WALL ( 857 calls) fft : 0.42s CPU 0.42s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 35.83s CPU 36.48s WALL ( 212916 calls) interpolate : 0.12s CPU 0.12s WALL ( 88 calls) Parallel routines fft_scatter : 23.52s CPU 23.98s WALL ( 213339 calls) PWSCF : 1m31.04s CPU 1m33.73s WALL This run was terminated on: 14: 3:14 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=