Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 20:32:16 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 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 75 46 13 2678 1264 196 Max 76 47 14 2683 1292 200 Sum 2727 1673 485 96529 45801 7109 bravais-lattice index = 14 lattice parameter (alat) = 11.5941 a.u. unit-cell volume = 1340.1050 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 263.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 11.594089 celldm(2)= 1.000000 celldm(3)= 0.958384 celldm(4)= 0.304750 celldm(5)= 0.304750 celldm(6)= 0.226708 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.226708 0.973963 0.000000 ) a(3) = ( 0.292067 0.231891 0.882849 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.232769 -0.269684 ) b(2) = ( 0.000000 1.026733 -0.269684 ) b(3) = ( 0.000000 0.000000 1.132696 ) PseudoPot. # 1 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 As 5.00 74.92160 As( 1.00) Sr 10.00 87.62000 Sr( 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= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2831740), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5663481), wk = 0.0156250 k( 4) = ( 0.0000000 0.2566833 -0.0674210), wk = 0.0312500 k( 5) = ( 0.0000000 0.2566833 0.2157530), wk = 0.0312500 k( 6) = ( 0.0000000 0.2566833 -0.6337691), wk = 0.0312500 k( 7) = ( 0.0000000 0.2566833 -0.3505951), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5133666 0.1348420), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5133666 0.4180161), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5133666 -0.4315060), wk = 0.0156250 k( 11) = ( 0.2500000 -0.0581922 -0.0674210), wk = 0.0312500 k( 12) = ( 0.2500000 -0.0581922 0.2157530), wk = 0.0312500 k( 13) = ( 0.2500000 -0.0581922 -0.6337691), wk = 0.0312500 k( 14) = ( 0.2500000 -0.0581922 -0.3505951), wk = 0.0312500 k( 15) = ( 0.2500000 0.1984912 -0.1348420), wk = 0.0312500 k( 16) = ( 0.2500000 0.1984912 0.1483320), wk = 0.0312500 k( 17) = ( 0.2500000 0.1984912 -0.7011901), wk = 0.0312500 k( 18) = ( 0.2500000 0.1984912 -0.4180161), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5715588 0.0674210), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5715588 0.3505951), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5715588 -0.4989270), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5715588 -0.2157530), wk = 0.0312500 k( 23) = ( 0.2500000 -0.3148755 0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.3148755 0.2831740), wk = 0.0312500 k( 25) = ( 0.2500000 -0.3148755 -0.5663481), wk = 0.0312500 k( 26) = ( 0.2500000 -0.3148755 -0.2831740), wk = 0.0312500 k( 27) = ( -0.5000000 0.1163843 0.1348420), wk = 0.0156250 k( 28) = ( -0.5000000 0.1163843 0.4180161), wk = 0.0312500 k( 29) = ( -0.5000000 0.1163843 -0.4315060), wk = 0.0156250 k( 30) = ( -0.5000000 0.3730677 0.0674210), wk = 0.0312500 k( 31) = ( -0.5000000 0.3730677 0.3505951), wk = 0.0312500 k( 32) = ( -0.5000000 0.3730677 -0.4989270), wk = 0.0312500 k( 33) = ( -0.5000000 0.3730677 -0.2157530), wk = 0.0312500 k( 34) = ( -0.5000000 -0.3969823 0.2696841), wk = 0.0156250 k( 35) = ( -0.5000000 -0.3969823 0.5528581), wk = 0.0312500 k( 36) = ( -0.5000000 -0.3969823 -0.2966640), wk = 0.0156250 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0312500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0312500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0312500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0312500 k( 12) = ( 0.2500000 0.0000000 0.2500000), wk = 0.0312500 k( 13) = ( 0.2500000 0.0000000 -0.5000000), wk = 0.0312500 k( 14) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0312500 k( 15) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0312500 k( 16) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0312500 k( 17) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0312500 k( 18) = ( 0.2500000 0.2500000 -0.2500000), wk = 0.0312500 k( 19) = ( 0.2500000 -0.5000000 -0.0000000), wk = 0.0312500 k( 20) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0312500 k( 21) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0312500 k( 22) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0312500 k( 23) = ( 0.2500000 -0.2500000 -0.0000000), wk = 0.0312500 k( 24) = ( 0.2500000 -0.2500000 0.2500000), wk = 0.0312500 k( 25) = ( 0.2500000 -0.2500000 -0.5000000), wk = 0.0312500 k( 26) = ( 0.2500000 -0.2500000 -0.2500000), wk = 0.0312500 k( 27) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0156250 k( 28) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0312500 k( 29) = ( -0.5000000 0.0000000 -0.5000000), wk = 0.0156250 k( 30) = ( -0.5000000 0.2500000 -0.0000000), wk = 0.0312500 k( 31) = ( -0.5000000 0.2500000 0.2500000), wk = 0.0312500 k( 32) = ( -0.5000000 0.2500000 -0.5000000), wk = 0.0312500 k( 33) = ( -0.5000000 0.2500000 -0.2500000), wk = 0.0312500 k( 34) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0156250 k( 35) = ( -0.5000000 -0.5000000 0.2500000), wk = 0.0312500 k( 36) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 Dense grid: 96529 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 45801 G-vectors FFT dimensions: ( 48, 48, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.30 Mb ( 326, 60) NL pseudopotentials 0.38 Mb ( 163, 152) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2683) G-vector shells 0.02 Mb ( 2542) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.19 Mb ( 326, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.28 Mb ( 152, 2, 60) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 49.98344, renormalised to 50.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 3.8 secs per-process dynamical memory: 37.0 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.29E-04, avg # of iterations = 4.5 total cpu time spent up to now is 15.9 secs total energy = -263.48892324 Ry Harris-Foulkes estimate = -263.53134375 Ry estimated scf accuracy < 0.11424017 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-04, avg # of iterations = 3.0 total cpu time spent up to now is 21.5 secs total energy = -263.49138591 Ry Harris-Foulkes estimate = -263.52704169 Ry estimated scf accuracy < 0.06239135 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 3.1 total cpu time spent up to now is 27.1 secs total energy = -263.50903625 Ry Harris-Foulkes estimate = -263.51513796 Ry estimated scf accuracy < 0.01445168 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-05, avg # of iterations = 2.7 total cpu time spent up to now is 32.3 secs total energy = -263.51183233 Ry Harris-Foulkes estimate = -263.51205726 Ry estimated scf accuracy < 0.00050654 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 4.3 total cpu time spent up to now is 38.6 secs total energy = -263.51197645 Ry Harris-Foulkes estimate = -263.51198087 Ry estimated scf accuracy < 0.00002482 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-08, avg # of iterations = 2.8 total cpu time spent up to now is 44.0 secs total energy = -263.51198353 Ry Harris-Foulkes estimate = -263.51198448 Ry estimated scf accuracy < 0.00000311 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-09, avg # of iterations = 2.8 total cpu time spent up to now is 49.3 secs total energy = -263.51198450 Ry Harris-Foulkes estimate = -263.51198463 Ry estimated scf accuracy < 0.00000054 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 2.0 total cpu time spent up to now is 54.2 secs total energy = -263.51198465 Ry Harris-Foulkes estimate = -263.51198464 Ry estimated scf accuracy < 0.00000004 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-11, avg # of iterations = 2.4 total cpu time spent up to now is 59.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5759 PWs) bands (ev): -27.6147 -27.6147 -27.6004 -27.6004 -10.4982 -10.4982 -10.4320 -10.4320 -9.3894 -9.3894 -9.3652 -9.3652 -9.3246 -9.3246 -9.2613 -9.2613 -6.3289 -6.3289 -3.9297 -3.9297 -3.6123 -3.6123 -2.7399 -2.7399 -2.3619 -2.3619 0.0346 0.0346 2.0670 2.0670 2.8954 2.8954 3.4128 3.4128 3.9495 3.9495 4.1214 4.1214 5.4079 5.4079 5.6880 5.6880 5.9297 5.9297 6.1877 6.1877 6.7786 6.7786 8.1212 8.1212 8.1641 8.1641 8.5043 8.5043 9.1147 9.1147 10.5992 10.5992 10.9436 10.9436 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 0.0205 0.0205 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2832 ( 5753 PWs) bands (ev): -27.6125 -27.6125 -27.6025 -27.6025 -10.4912 -10.4912 -10.4448 -10.4448 -9.3911 -9.3911 -9.3714 -9.3714 -9.3168 -9.3168 -9.2729 -9.2729 -6.1527 -6.1527 -4.0823 -4.0823 -3.9992 -3.9992 -2.6877 -2.6877 -2.0575 -2.0575 -0.1050 -0.1050 2.7249 2.7249 3.1756 3.1756 3.3091 3.3091 3.6377 3.6377 4.2739 4.2739 5.2120 5.2120 5.7610 5.7610 5.8879 5.8879 6.0183 6.0183 6.5211 6.5211 8.1007 8.1007 8.4475 8.4475 9.2695 9.2695 9.3986 9.3986 9.9822 9.9822 10.1754 10.1754 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 0.0865 0.0865 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5663 ( 5720 PWs) bands (ev): -27.6078 -27.6078 -27.6072 -27.6072 -10.4744 -10.4744 -10.4674 -10.4674 -9.3907 -9.3907 -9.3836 -9.3836 -9.2960 -9.2960 -9.2922 -9.2922 -5.9206 -5.9206 -4.4104 -4.4104 -4.2043 -4.2043 -2.6314 -2.6314 -1.7592 -1.7592 -0.2411 -0.2411 3.0313 3.0313 3.0484 3.0484 3.3155 3.3155 4.0320 4.0320 4.8721 4.8721 4.8747 4.8747 5.8209 5.8209 5.9022 5.9022 5.9656 5.9656 6.4627 6.4627 7.5606 7.5606 8.2320 8.2320 8.8679 8.8679 9.0755 9.0755 9.2861 9.2861 10.5425 10.5425 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2567-0.0674 ( 5734 PWs) bands (ev): -27.6135 -27.6135 -27.6015 -27.6015 -10.4945 -10.4945 -10.4426 -10.4426 -9.3925 -9.3925 -9.3665 -9.3665 -9.3284 -9.3284 -9.2730 -9.2730 -6.1586 -6.1586 -4.3519 -4.3519 -3.4854 -3.4854 -3.0562 -3.0562 -1.7019 -1.7019 -0.0846 -0.0846 2.2578 2.2578 2.8587 2.8587 3.5425 3.5425 4.0573 4.0573 4.2864 4.2864 5.0555 5.0555 5.4513 5.4513 5.6316 5.6316 6.0618 6.0618 6.7300 6.7300 7.1466 7.1466 8.9611 8.9611 9.0415 9.0415 9.6193 9.6193 10.2638 10.2638 10.4868 10.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2567 0.2158 ( 5729 PWs) bands (ev): -27.6127 -27.6127 -27.6023 -27.6023 -10.4918 -10.4918 -10.4495 -10.4495 -9.3900 -9.3900 -9.3763 -9.3763 -9.3322 -9.3322 -9.2686 -9.2686 -6.0562 -6.0562 -4.4266 -4.4266 -3.6108 -3.6108 -3.0402 -3.0402 -1.7138 -1.7138 -0.1699 -0.1699 2.5090 2.5090 3.0686 3.0686 3.5406 3.5406 4.0038 4.0038 4.3559 4.3559 5.0891 5.0891 5.3442 5.3442 5.8258 5.8258 6.1528 6.1528 6.6478 6.6478 7.3648 7.3648 8.8275 8.8275 9.2785 9.2785 9.6815 9.6815 10.0282 10.0282 10.3818 10.3818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2567-0.6338 ( 5721 PWs) bands (ev): -27.6089 -27.6089 -27.6060 -27.6060 -10.4780 -10.4780 -10.4690 -10.4690 -9.4054 -9.4054 -9.3753 -9.3753 -9.3166 -9.3166 -9.2791 -9.2791 -5.8084 -5.8084 -4.7129 -4.7129 -3.8857 -3.8857 -2.9172 -2.9172 -1.4876 -1.4876 -0.3023 -0.3023 2.6519 2.6519 3.3304 3.3304 3.6607 3.6607 4.2240 4.2240 4.5880 4.5880 5.1420 5.1420 5.3314 5.3314 5.5414 5.5414 6.0490 6.0490 6.5021 6.5021 7.2768 7.2768 8.3984 8.3984 9.1420 9.1420 9.4176 9.4176 9.9274 9.9274 10.1484 10.1485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2567-0.3506 ( 5726 PWs) bands (ev): -27.6108 -27.6108 -27.6041 -27.6041 -10.4867 -10.4867 -10.4560 -10.4560 -9.4066 -9.4066 -9.3638 -9.3638 -9.3145 -9.3145 -9.2850 -9.2850 -5.9578 -5.9578 -4.5665 -4.5665 -3.7922 -3.7922 -2.9561 -2.9561 -1.4656 -1.4656 -0.2098 -0.2098 2.7448 2.7448 3.0287 3.0287 3.5411 3.5411 3.7211 3.7211 4.8590 4.8590 5.1234 5.1234 5.2556 5.2556 5.4834 5.4834 5.8755 5.8755 6.5539 6.5539 7.3440 7.3440 8.6368 8.6368 9.3672 9.3672 9.4929 9.4929 9.8114 9.8114 10.2741 10.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5134 0.1348 ( 5718 PWs) bands (ev): -27.6122 -27.6122 -27.6028 -27.6028 -10.4881 -10.4881 -10.4559 -10.4559 -9.3952 -9.3952 -9.3712 -9.3712 -9.3303 -9.3303 -9.2826 -9.2826 -5.9239 -5.9239 -4.7607 -4.7607 -3.4253 -3.4253 -3.1390 -3.1390 -1.2283 -1.2283 -0.2571 -0.2571 2.5590 2.5590 2.6998 2.6998 3.8360 3.8360 4.0817 4.0817 4.6743 4.6743 4.8056 4.8056 4.9457 4.9457 5.2152 5.2152 5.7777 5.7777 6.8719 6.8719 6.9055 6.9055 9.2646 9.2646 9.4223 9.4223 9.4569 9.4569 10.3392 10.3392 10.4436 10.4436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5134 0.4180 ( 5724 PWs) bands (ev): -27.6111 -27.6111 -27.6038 -27.6038 -10.4862 -10.4862 -10.4620 -10.4620 -9.4073 -9.4073 -9.3685 -9.3685 -9.3315 -9.3315 -9.2773 -9.2773 -5.8091 -5.8091 -4.8235 -4.8235 -3.5622 -3.5622 -3.1311 -3.1311 -1.2713 -1.2713 -0.2966 -0.2966 2.5735 2.5735 3.0436 3.0436 3.8079 3.8079 4.1116 4.1116 4.4588 4.4588 4.8924 4.8924 5.3919 5.3919 5.4709 5.4709 5.8443 5.8443 6.5648 6.5648 7.1138 7.1138 8.5845 8.5845 9.1071 9.1071 9.4860 9.4860 10.1185 10.1185 10.5531 10.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5134-0.4315 ( 5726 PWs) bands (ev): -27.6094 -27.6094 -27.6054 -27.6054 -10.4799 -10.4799 -10.4724 -10.4724 -9.4043 -9.4043 -9.3893 -9.3893 -9.3201 -9.3201 -9.2763 -9.2763 -5.6339 -5.6339 -4.9928 -4.9928 -3.5643 -3.5643 -3.1842 -3.1842 -1.3686 -1.3686 -0.3295 -0.3295 2.5955 2.5955 3.4711 3.4711 4.1744 4.1744 4.2791 4.2791 4.4423 4.4423 4.6617 4.6617 5.0419 5.0419 5.6936 5.6936 5.9002 5.9002 6.7328 6.7328 6.7403 6.7403 8.9901 8.9901 9.2855 9.2855 9.5150 9.5150 9.9615 9.9615 10.1537 10.1537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0582-0.0674 ( 5734 PWs) bands (ev): -27.6135 -27.6135 -27.6015 -27.6015 -10.4945 -10.4945 -10.4426 -10.4426 -9.3925 -9.3925 -9.3665 -9.3665 -9.3284 -9.3284 -9.2730 -9.2730 -6.1586 -6.1586 -4.3519 -4.3519 -3.4854 -3.4854 -3.0562 -3.0562 -1.7019 -1.7019 -0.0846 -0.0846 2.2578 2.2578 2.8587 2.8587 3.5425 3.5425 4.0573 4.0573 4.2864 4.2864 5.0555 5.0555 5.4513 5.4513 5.6316 5.6316 6.0618 6.0618 6.7300 6.7300 7.1466 7.1466 8.9611 8.9611 9.0415 9.0415 9.6193 9.6193 10.2638 10.2638 10.4868 10.4868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0582 0.2158 ( 5729 PWs) bands (ev): -27.6127 -27.6127 -27.6023 -27.6023 -10.4918 -10.4918 -10.4495 -10.4495 -9.3900 -9.3900 -9.3763 -9.3763 -9.3322 -9.3322 -9.2686 -9.2686 -6.0562 -6.0562 -4.4266 -4.4266 -3.6108 -3.6108 -3.0402 -3.0402 -1.7138 -1.7138 -0.1699 -0.1699 2.5090 2.5090 3.0686 3.0686 3.5406 3.5406 4.0038 4.0038 4.3559 4.3559 5.0891 5.0891 5.3442 5.3442 5.8258 5.8258 6.1528 6.1528 6.6478 6.6478 7.3648 7.3648 8.8275 8.8275 9.2785 9.2785 9.6815 9.6815 10.0282 10.0282 10.3818 10.3818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0582-0.6338 ( 5721 PWs) bands (ev): -27.6089 -27.6089 -27.6060 -27.6060 -10.4780 -10.4780 -10.4690 -10.4690 -9.4054 -9.4054 -9.3753 -9.3753 -9.3166 -9.3166 -9.2791 -9.2791 -5.8084 -5.8084 -4.7129 -4.7129 -3.8857 -3.8857 -2.9172 -2.9172 -1.4876 -1.4876 -0.3023 -0.3023 2.6519 2.6519 3.3304 3.3304 3.6607 3.6607 4.2240 4.2240 4.5880 4.5880 5.1420 5.1420 5.3314 5.3314 5.5414 5.5414 6.0490 6.0490 6.5021 6.5021 7.2768 7.2768 8.3984 8.3984 9.1420 9.1420 9.4176 9.4176 9.9274 9.9274 10.1484 10.1485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.0582-0.3506 ( 5726 PWs) bands (ev): -27.6108 -27.6108 -27.6041 -27.6041 -10.4867 -10.4867 -10.4560 -10.4560 -9.4066 -9.4066 -9.3638 -9.3638 -9.3145 -9.3145 -9.2850 -9.2850 -5.9578 -5.9578 -4.5665 -4.5665 -3.7922 -3.7922 -2.9561 -2.9561 -1.4656 -1.4656 -0.2098 -0.2098 2.7448 2.7448 3.0287 3.0287 3.5411 3.5411 3.7211 3.7211 4.8590 4.8590 5.1234 5.1234 5.2556 5.2556 5.4834 5.4834 5.8755 5.8755 6.5539 6.5539 7.3440 7.3440 8.6368 8.6368 9.3672 9.3672 9.4929 9.4929 9.8114 9.8114 10.2741 10.2741 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985-0.1348 ( 5730 PWs) bands (ev): -27.6128 -27.6128 -27.6022 -27.6022 -10.4931 -10.4931 -10.4504 -10.4504 -9.3954 -9.3954 -9.3785 -9.3785 -9.3236 -9.3236 -9.2797 -9.2797 -6.0318 -6.0318 -4.2717 -4.2717 -4.1228 -4.1228 -2.2363 -2.2363 -1.8958 -1.8958 -0.5088 -0.5088 2.5048 2.5048 3.2924 3.2924 3.4728 3.4728 4.0082 4.0082 4.0631 4.0631 5.4411 5.4411 5.5225 5.5225 5.8903 5.8903 5.9775 5.9775 6.6032 6.6032 7.3871 7.3871 8.3012 8.3012 8.6311 8.6311 9.4629 9.4629 9.6222 9.6222 10.5712 10.5713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985 0.1483 ( 5721 PWs) bands (ev): -27.6133 -27.6133 -27.6016 -27.6016 -10.4940 -10.4940 -10.4529 -10.4529 -9.3897 -9.3897 -9.3772 -9.3772 -9.3516 -9.3516 -9.2628 -9.2628 -5.9934 -5.9934 -4.3032 -4.3032 -4.0255 -4.0255 -2.2162 -2.2162 -2.2032 -2.2032 -0.5242 -0.5242 2.7530 2.7530 3.1199 3.1199 3.5043 3.5043 3.8827 3.8827 4.5355 4.5355 4.9467 4.9467 5.6666 5.6666 6.3034 6.3034 6.4327 6.4327 6.9125 6.9125 7.6367 7.6367 8.2525 8.2525 8.4481 8.4481 8.7778 8.7778 10.0350 10.0350 10.2042 10.2042 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985-0.7012 ( 5739 PWs) bands (ev): -27.6105 -27.6105 -27.6043 -27.6043 -10.4838 -10.4838 -10.4686 -10.4686 -9.4130 -9.4130 -9.3703 -9.3703 -9.3369 -9.3369 -9.2694 -9.2694 -5.7433 -5.7433 -4.6393 -4.6393 -4.1557 -4.1557 -2.2899 -2.2899 -1.9263 -1.9263 -0.6040 -0.6040 3.1765 3.1765 3.2239 3.2239 3.5278 3.5278 4.2566 4.2566 4.4231 4.4231 5.2032 5.2032 5.5890 5.5890 5.8153 5.8153 6.2217 6.2217 6.6302 6.6302 7.5622 7.5622 8.3748 8.3748 8.7419 8.7419 9.3225 9.3225 9.4580 9.4580 9.6649 9.6649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.1985-0.4180 ( 5714 PWs) bands (ev): -27.6092 -27.6092 -27.6057 -27.6057 -10.4844 -10.4844 -10.4647 -10.4647 -9.4169 -9.4169 -9.3673 -9.3673 -9.3127 -9.3127 -9.2884 -9.2884 -5.8051 -5.8051 -4.5720 -4.5720 -4.2331 -4.2331 -2.3536 -2.3536 -1.6015 -1.6015 -0.5620 -0.5620 2.9947 2.9947 3.1339 3.1339 3.4842 3.4842 3.8817 3.8817 4.7482 4.7482 5.3144 5.3144 5.4852 5.4852 5.5792 5.5792 6.0809 6.0809 6.6334 6.6334 7.3289 7.3289 8.1385 8.1385 8.4704 8.4704 9.1783 9.1783 9.5929 9.5929 9.7544 9.7544 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 0.0058 0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5716 0.0674 ( 5710 PWs) bands (ev): -27.6112 -27.6112 -27.6037 -27.6037 -10.4872 -10.4872 -10.4630 -10.4630 -9.4071 -9.4071 -9.3775 -9.3775 -9.3227 -9.3227 -9.2869 -9.2869 -5.7846 -5.7846 -4.7605 -4.7605 -4.0382 -4.0382 -2.3552 -2.3552 -1.3280 -1.3280 -0.6521 -0.6521 2.5105 2.5105 2.9382 2.9382 3.9855 3.9855 4.2545 4.2545 4.5630 4.5630 4.8718 4.8718 5.4499 5.4499 5.5708 5.5708 5.7843 5.7843 6.5301 6.5301 6.6113 6.6113 8.6192 8.6192 8.9513 8.9513 9.2234 9.2234 9.5434 9.5434 10.3223 10.3223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5716 0.3506 ( 5722 PWs) bands (ev): -27.6119 -27.6119 -27.6029 -27.6029 -10.4891 -10.4891 -10.4644 -10.4644 -9.4119 -9.4119 -9.3653 -9.3653 -9.3498 -9.3498 -9.2713 -9.2713 -5.7346 -5.7346 -4.7902 -4.7902 -3.8920 -3.8920 -2.6728 -2.6728 -1.2767 -1.2767 -0.7946 -0.7946 2.9819 2.9819 3.2491 3.2491 3.4051 3.4051 4.1970 4.1970 4.4094 4.4094 4.9350 4.9350 5.5479 5.5479 5.8097 5.8097 6.0129 6.0129 6.7609 6.7609 7.0417 7.0417 8.7569 8.7569 8.9681 8.9681 9.2017 9.2017 9.5788 9.5788 10.0588 10.0588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5716-0.4989 ( 5729 PWs) bands (ev): -27.6107 -27.6107 -27.6040 -27.6040 -10.4852 -10.4852 -10.4727 -10.4727 -9.4181 -9.4181 -9.3781 -9.3781 -9.3384 -9.3384 -9.2688 -9.2688 -5.5223 -5.5223 -4.9966 -4.9966 -3.9256 -3.9256 -2.7070 -2.7070 -1.4119 -1.4119 -0.7278 -0.7278 3.0519 3.0519 3.3838 3.3838 3.4272 3.4272 4.3158 4.3158 4.9349 4.9349 5.0159 5.0159 5.5494 5.5494 5.7353 5.7353 6.0000 6.0000 6.6140 6.6140 6.7736 6.7736 8.7575 8.7575 8.9276 8.9276 9.2181 9.2181 9.4971 9.4971 10.1265 10.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5716-0.2158 ( 5727 PWs) bands (ev): -27.6096 -27.6096 -27.6052 -27.6052 -10.4836 -10.4836 -10.4708 -10.4708 -9.4219 -9.4219 -9.3657 -9.3657 -9.3325 -9.3325 -9.2794 -9.2794 -5.6155 -5.6155 -4.9070 -4.9070 -4.0785 -4.0785 -2.4239 -2.4239 -1.4130 -1.4130 -0.6455 -0.6455 2.8259 2.8259 3.1436 3.1436 3.8823 3.8823 4.3065 4.3065 4.7205 4.7205 4.8923 4.8923 5.2236 5.2236 5.5626 5.5626 5.7814 5.7814 6.6097 6.6097 6.9066 6.9066 8.5736 8.5736 8.9693 8.9693 9.3129 9.3129 9.3610 9.3610 10.1040 10.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3149 0.0000 ( 5713 PWs) bands (ev): -27.6122 -27.6122 -27.6027 -27.6027 -10.4908 -10.4908 -10.4529 -10.4529 -9.4048 -9.4048 -9.3595 -9.3595 -9.3338 -9.3338 -9.2799 -9.2799 -5.9722 -5.9722 -4.5777 -4.5777 -3.8198 -3.8198 -2.7972 -2.7972 -1.3655 -1.3655 -0.1650 -0.1650 2.1869 2.1869 3.1023 3.1023 3.3609 3.3609 4.3082 4.3082 4.7508 4.7508 4.9216 4.9216 5.3442 5.3442 5.5712 5.5712 5.6546 5.6546 6.4350 6.4350 6.4806 6.4806 8.7329 8.7329 9.2280 9.2280 10.0637 10.0637 10.3264 10.3264 10.3940 10.3940 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3149 0.2832 ( 5715 PWs) bands (ev): -27.6111 -27.6111 -27.6038 -27.6038 -10.4874 -10.4874 -10.4606 -10.4606 -9.4103 -9.4103 -9.3658 -9.3658 -9.3295 -9.3295 -9.2789 -9.2789 -5.8353 -5.8353 -4.7361 -4.7361 -3.6853 -3.6853 -3.0869 -3.0869 -1.2282 -1.2282 -0.3435 -0.3435 2.7368 2.7368 3.1639 3.1639 3.4725 3.4725 4.2934 4.2934 4.4657 4.4657 4.8990 4.8990 5.1333 5.1333 5.3948 5.3948 5.8635 5.8635 6.5513 6.5513 7.0436 7.0436 9.1267 9.1267 9.4390 9.4390 9.8198 9.8198 10.0697 10.0697 10.2785 10.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3149-0.5663 ( 5726 PWs) bands (ev): -27.6094 -27.6094 -27.6054 -27.6054 -10.4795 -10.4795 -10.4730 -10.4730 -9.4170 -9.4170 -9.3687 -9.3687 -9.3294 -9.3294 -9.2753 -9.2753 -5.6446 -5.6446 -4.9319 -4.9319 -3.5392 -3.5392 -3.3718 -3.3718 -1.0454 -1.0454 -0.5306 -0.5306 2.9491 2.9491 2.9739 2.9739 3.9628 3.9628 4.0477 4.0477 4.7289 4.7289 4.7829 4.7829 5.4612 5.4612 5.6215 5.6215 6.1132 6.1132 6.5746 6.5746 6.7151 6.7151 8.4079 8.4079 8.9871 8.9871 9.3753 9.3753 9.8598 9.8598 10.6645 10.6645 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.3149-0.2832 ( 5715 PWs) bands (ev): -27.6111 -27.6111 -27.6038 -27.6038 -10.4874 -10.4874 -10.4606 -10.4606 -9.4103 -9.4103 -9.3658 -9.3658 -9.3295 -9.3295 -9.2789 -9.2789 -5.8353 -5.8353 -4.7361 -4.7361 -3.6853 -3.6853 -3.0869 -3.0869 -1.2282 -1.2282 -0.3435 -0.3435 2.7368 2.7368 3.1639 3.1639 3.4725 3.4725 4.2934 4.2934 4.4657 4.4657 4.8990 4.8990 5.1333 5.1333 5.3948 5.3948 5.8635 5.8635 6.5513 6.5513 7.0436 7.0436 9.1267 9.1267 9.4390 9.4390 9.8198 9.8198 10.0697 10.0697 10.2785 10.2785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1164 0.1348 ( 5718 PWs) bands (ev): -27.6122 -27.6122 -27.6028 -27.6028 -10.4881 -10.4881 -10.4559 -10.4559 -9.3952 -9.3952 -9.3712 -9.3712 -9.3303 -9.3303 -9.2826 -9.2826 -5.9239 -5.9239 -4.7607 -4.7607 -3.4253 -3.4253 -3.1390 -3.1390 -1.2283 -1.2283 -0.2571 -0.2571 2.5590 2.5590 2.6998 2.6998 3.8360 3.8360 4.0817 4.0817 4.6743 4.6743 4.8056 4.8056 4.9457 4.9457 5.2152 5.2152 5.7777 5.7777 6.8719 6.8719 6.9055 6.9055 9.2646 9.2646 9.4223 9.4223 9.4569 9.4569 10.3392 10.3392 10.4436 10.4436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1164 0.4180 ( 5724 PWs) bands (ev): -27.6111 -27.6111 -27.6038 -27.6038 -10.4862 -10.4862 -10.4620 -10.4620 -9.4073 -9.4073 -9.3685 -9.3685 -9.3315 -9.3315 -9.2773 -9.2773 -5.8091 -5.8091 -4.8235 -4.8235 -3.5622 -3.5622 -3.1311 -3.1311 -1.2713 -1.2713 -0.2966 -0.2966 2.5735 2.5735 3.0436 3.0436 3.8079 3.8079 4.1116 4.1116 4.4588 4.4588 4.8924 4.8924 5.3919 5.3919 5.4709 5.4709 5.8443 5.8443 6.5648 6.5648 7.1138 7.1138 8.5845 8.5845 9.1071 9.1071 9.4860 9.4860 10.1185 10.1185 10.5531 10.5531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1164-0.4315 ( 5726 PWs) bands (ev): -27.6094 -27.6094 -27.6054 -27.6054 -10.4799 -10.4799 -10.4724 -10.4724 -9.4043 -9.4043 -9.3893 -9.3893 -9.3201 -9.3201 -9.2763 -9.2763 -5.6339 -5.6339 -4.9928 -4.9928 -3.5643 -3.5643 -3.1842 -3.1842 -1.3686 -1.3686 -0.3295 -0.3295 2.5955 2.5955 3.4711 3.4711 4.1744 4.1744 4.2791 4.2791 4.4423 4.4423 4.6617 4.6617 5.0419 5.0419 5.6936 5.6936 5.9002 5.9002 6.7328 6.7328 6.7403 6.7403 8.9901 8.9901 9.2855 9.2855 9.5150 9.5150 9.9615 9.9615 10.1537 10.1537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3731 0.0674 ( 5710 PWs) bands (ev): -27.6112 -27.6112 -27.6037 -27.6037 -10.4872 -10.4872 -10.4630 -10.4630 -9.4071 -9.4071 -9.3775 -9.3775 -9.3227 -9.3227 -9.2869 -9.2869 -5.7846 -5.7846 -4.7605 -4.7605 -4.0382 -4.0382 -2.3552 -2.3552 -1.3280 -1.3280 -0.6521 -0.6521 2.5105 2.5105 2.9382 2.9382 3.9855 3.9855 4.2545 4.2545 4.5630 4.5630 4.8718 4.8718 5.4499 5.4499 5.5708 5.5708 5.7843 5.7843 6.5301 6.5301 6.6113 6.6113 8.6192 8.6192 8.9513 8.9513 9.2234 9.2234 9.5434 9.5434 10.3223 10.3223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3731 0.3506 ( 5722 PWs) bands (ev): -27.6119 -27.6119 -27.6029 -27.6029 -10.4891 -10.4891 -10.4644 -10.4644 -9.4119 -9.4119 -9.3653 -9.3653 -9.3498 -9.3498 -9.2713 -9.2713 -5.7346 -5.7346 -4.7902 -4.7902 -3.8920 -3.8920 -2.6728 -2.6728 -1.2767 -1.2767 -0.7946 -0.7946 2.9819 2.9819 3.2491 3.2491 3.4051 3.4051 4.1970 4.1970 4.4094 4.4094 4.9350 4.9350 5.5479 5.5479 5.8097 5.8097 6.0129 6.0129 6.7609 6.7609 7.0417 7.0417 8.7569 8.7569 8.9681 8.9681 9.2017 9.2017 9.5788 9.5788 10.0588 10.0588 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3731-0.4989 ( 5729 PWs) bands (ev): -27.6107 -27.6107 -27.6040 -27.6040 -10.4852 -10.4852 -10.4727 -10.4727 -9.4181 -9.4181 -9.3781 -9.3781 -9.3384 -9.3384 -9.2688 -9.2688 -5.5223 -5.5223 -4.9966 -4.9966 -3.9256 -3.9256 -2.7070 -2.7070 -1.4119 -1.4119 -0.7278 -0.7278 3.0519 3.0519 3.3838 3.3838 3.4272 3.4272 4.3158 4.3158 4.9349 4.9349 5.0159 5.0159 5.5494 5.5494 5.7353 5.7353 6.0000 6.0000 6.6140 6.6140 6.7736 6.7736 8.7575 8.7575 8.9276 8.9276 9.2181 9.2181 9.4971 9.4971 10.1265 10.1265 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.3731-0.2158 ( 5727 PWs) bands (ev): -27.6096 -27.6096 -27.6052 -27.6052 -10.4836 -10.4836 -10.4708 -10.4708 -9.4219 -9.4219 -9.3657 -9.3657 -9.3325 -9.3325 -9.2794 -9.2794 -5.6155 -5.6155 -4.9070 -4.9070 -4.0785 -4.0785 -2.4239 -2.4239 -1.4130 -1.4130 -0.6455 -0.6455 2.8259 2.8259 3.1436 3.1436 3.8823 3.8823 4.3065 4.3065 4.7205 4.7205 4.8923 4.8923 5.2236 5.2236 5.5626 5.5626 5.7814 5.7814 6.6097 6.6097 6.9066 6.9066 8.5736 8.5736 8.9693 8.9693 9.3129 9.3129 9.3610 9.3610 10.1040 10.1040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3970 0.2697 ( 5702 PWs) bands (ev): -27.6098 -27.6098 -27.6050 -27.6050 -10.4836 -10.4836 -10.4728 -10.4728 -9.4103 -9.4103 -9.3948 -9.3948 -9.3028 -9.3028 -9.3009 -9.3009 -5.5699 -5.5699 -4.9108 -4.9108 -4.2556 -4.2556 -1.4749 -1.4749 -1.4576 -1.4576 -1.3921 -1.3921 2.4395 2.4395 3.0960 3.0960 4.1152 4.1152 4.4437 4.4437 4.8493 4.8493 4.9639 4.9639 5.4757 5.4757 5.5859 5.5859 6.0312 6.0312 6.6673 6.6673 6.8143 6.8143 7.7352 7.7352 8.1520 8.1520 8.8564 8.8564 9.0023 9.0023 9.9350 9.9350 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 0.0022 0.0022 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3970 0.5529 ( 5718 PWs) bands (ev): -27.6109 -27.6109 -27.6039 -27.6039 -10.4868 -10.4868 -10.4731 -10.4731 -9.4258 -9.4258 -9.3653 -9.3653 -9.3486 -9.3486 -9.2733 -9.2733 -5.4741 -5.4741 -4.9817 -4.9817 -4.1895 -4.1895 -1.7723 -1.7723 -1.6914 -1.6914 -1.1989 -1.1989 2.8968 2.8968 3.4814 3.4814 3.6965 3.6965 4.1485 4.1485 4.9387 4.9387 5.2651 5.2651 5.3106 5.3106 5.5894 5.5894 5.8788 5.8788 6.8981 6.8981 7.0299 7.0299 8.0456 8.0456 8.7432 8.7432 9.1092 9.1092 9.5033 9.5033 9.9533 9.9533 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 0.8441 0.8441 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.3970-0.2967 ( 5732 PWs) bands (ev): -27.6116 -27.6116 -27.6031 -27.6031 -10.4894 -10.4894 -10.4743 -10.4743 -9.4183 -9.4183 -9.3920 -9.3920 -9.3404 -9.3404 -9.2657 -9.2657 -5.2662 -5.2662 -5.1734 -5.1734 -4.1116 -4.1116 -2.0619 -2.0619 -1.8339 -1.8339 -1.0061 -1.0061 2.9887 2.9887 3.0863 3.0863 3.6939 3.6939 4.8981 4.8981 5.0110 5.0110 5.3423 5.3423 5.5966 5.5966 5.7851 5.7851 6.2461 6.2461 6.3023 6.3023 7.1635 7.1635 8.0980 8.0980 8.1894 8.1894 9.1022 9.1022 9.5785 9.5785 10.1362 10.1362 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 0.1035 0.1035 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0686 ev ! total energy = -263.51198466 Ry Harris-Foulkes estimate = -263.51198466 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -13.64012213 Ry hartree contribution = 27.34810145 Ry xc contribution = -105.92198210 Ry ewald contribution = -171.29791992 Ry smearing contrib. (-TS) = -0.00006197 Ry convergence has been achieved in 9 iterations Writing output data file SrAs3.save init_run : 2.25s CPU 2.35s WALL ( 1 calls) electrons : 55.10s CPU 55.98s WALL ( 1 calls) Called by init_run: wfcinit : 1.86s CPU 1.91s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 46.89s CPU 47.63s WALL ( 10 calls) sum_band : 7.53s CPU 7.62s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.05s WALL ( 10 calls) newd : 0.64s CPU 0.65s WALL ( 10 calls) mix_rho : 0.04s CPU 0.03s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.16s WALL ( 756 calls) cegterg : 45.12s CPU 45.66s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.97s WALL ( 360 calls) addusdens : 0.52s CPU 0.53s WALL ( 10 calls) Called by *egterg: h_psi : 30.85s CPU 31.32s WALL ( 1543 calls) s_psi : 1.56s CPU 1.55s WALL ( 1543 calls) g_psi : 0.10s CPU 0.07s WALL ( 1147 calls) cdiaghg : 9.60s CPU 9.76s WALL ( 1471 calls) cegterg:over : 1.52s CPU 1.49s WALL ( 1147 calls) cegterg:upda : 1.28s CPU 1.31s WALL ( 1147 calls) cegterg:last : 0.48s CPU 0.43s WALL ( 360 calls) cdiaghg:chol : 0.57s CPU 0.58s WALL ( 1471 calls) cdiaghg:inve : 0.33s CPU 0.34s WALL ( 1471 calls) cdiaghg:para : 0.58s CPU 0.58s WALL ( 2942 calls) Called by h_psi: h_psi:vloc : 27.00s CPU 27.40s WALL ( 1543 calls) h_psi:vnl : 3.68s CPU 3.79s WALL ( 1543 calls) add_vuspsi : 1.74s CPU 1.81s WALL ( 1543 calls) General routines calbec : 2.58s CPU 2.62s WALL ( 1903 calls) fft : 0.12s CPU 0.11s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 29.85s CPU 30.24s WALL ( 279488 calls) interpolate : 0.04s CPU 0.05s WALL ( 80 calls) Parallel routines fft_scatter : 10.75s CPU 10.83s WALL ( 279872 calls) PWSCF : 1m 0.84s CPU 1m 3.06s WALL This run was terminated on: 20:33:19 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=