Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:18:42 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 & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 band group 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 42 42 11 2690 2690 383 Max 43 43 12 2698 2698 391 Sum 3077 3077 849 194025 194025 27877 bravais-lattice index = 14 lattice parameter (alat) = 9.1274 a.u. unit-cell volume = 1373.3958 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 9.127377 celldm(2)= 1.124224 celldm(3)= 1.685300 celldm(4)= 0.302037 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.124224 0.000000 ) a(3) = ( 0.000000 0.509023 1.606590 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.889503 -0.281825 ) b(3) = ( 0.000000 0.000000 0.622436 ) 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 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 1095 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 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) O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found ( 1 have fractional translation) 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2 (2) there are 4 classes and 2 irreducible representations the character table: E -E C2 -C2 G_3 1.00 -1.00 0.00 0.00 G_4 1.00 -1.00 0.00 0.00 imaginary part E -E C2 -C2 G_3 0.00 0.00 1.00 -1.00 G_4 0.00 0.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.2074788), wk = 0.0333333 k( 3) = ( 0.0000000 0.2223757 -0.0704563), wk = 0.0333333 k( 4) = ( 0.0000000 0.2223757 0.1370225), wk = 0.0333333 k( 5) = ( 0.0000000 0.2223757 -0.2779351), wk = 0.0333333 k( 6) = ( 0.0000000 -0.4447514 0.1409126), wk = 0.0166667 k( 7) = ( 0.0000000 -0.4447514 0.3483914), wk = 0.0333333 k( 8) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 -0.0000000 0.2074788), wk = 0.0666667 k( 10) = ( 0.2000000 0.2223757 -0.0704563), wk = 0.0666667 k( 11) = ( 0.2000000 0.2223757 0.1370225), wk = 0.0666667 k( 12) = ( 0.2000000 0.2223757 -0.2779351), wk = 0.0666667 k( 13) = ( 0.2000000 -0.4447514 0.1409126), wk = 0.0333333 k( 14) = ( 0.2000000 -0.4447514 0.3483914), wk = 0.0666667 k( 15) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 -0.0000000 0.2074788), wk = 0.0666667 k( 17) = ( 0.4000000 0.2223757 -0.0704563), wk = 0.0666667 k( 18) = ( 0.4000000 0.2223757 0.1370225), wk = 0.0666667 k( 19) = ( 0.4000000 0.2223757 -0.2779351), wk = 0.0666667 k( 20) = ( 0.4000000 -0.4447514 0.1409126), wk = 0.0333333 k( 21) = ( 0.4000000 -0.4447514 0.3483914), wk = 0.0666667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0166667 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0333333 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0333333 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0333333 k( 5) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.0333333 k( 6) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0166667 k( 7) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0333333 k( 8) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0333333 k( 9) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0666667 k( 10) = ( 0.2000000 0.2500000 -0.0000000), wk = 0.0666667 k( 11) = ( 0.2000000 0.2500000 0.3333333), wk = 0.0666667 k( 12) = ( 0.2000000 0.2500000 -0.3333333), wk = 0.0666667 k( 13) = ( 0.2000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 14) = ( 0.2000000 -0.5000000 0.3333333), wk = 0.0666667 k( 15) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0333333 k( 16) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0666667 k( 17) = ( 0.4000000 0.2500000 0.0000000), wk = 0.0666667 k( 18) = ( 0.4000000 0.2500000 0.3333333), wk = 0.0666667 k( 19) = ( 0.4000000 0.2500000 -0.3333333), wk = 0.0666667 k( 20) = ( 0.4000000 -0.5000000 -0.0000000), wk = 0.0333333 k( 21) = ( 0.4000000 -0.5000000 0.3333333), wk = 0.0666667 Dense grid: 194025 G-vectors FFT dimensions: ( 60, 72, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.06 Mb ( 692, 100) NL pseudopotentials 1.39 Mb ( 346, 264) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.02 Mb ( 2690) G-vector shells 0.02 Mb ( 2644) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.22 Mb ( 692, 400) Each subspace H/S matrix 0.07 Mb ( 66, 66) Each matrix 0.81 Mb ( 264, 2, 100) Arrays for rho mixing 1.05 Mb ( 8640, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 83.98149, renormalised to 84.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 10.7 secs per-process dynamical memory: 9.3 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 31.8 secs total energy = -423.53664227 Ry Harris-Foulkes estimate = -425.97048767 Ry estimated scf accuracy < 3.35321554 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 4.6 total cpu time spent up to now is 55.6 secs total energy = -423.32882300 Ry Harris-Foulkes estimate = -427.63315544 Ry estimated scf accuracy < 11.65073008 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-03, avg # of iterations = 3.1 total cpu time spent up to now is 69.9 secs total energy = -424.49828284 Ry Harris-Foulkes estimate = -425.31715370 Ry estimated scf accuracy < 2.18046839 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-03, avg # of iterations = 4.4 total cpu time spent up to now is 89.9 secs total energy = -425.09260747 Ry Harris-Foulkes estimate = -425.18763339 Ry estimated scf accuracy < 0.39777385 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.74E-04, avg # of iterations = 2.4 total cpu time spent up to now is 102.9 secs total energy = -425.11327198 Ry Harris-Foulkes estimate = -425.13215814 Ry estimated scf accuracy < 0.06770096 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 5.4 total cpu time spent up to now is 123.8 secs total energy = -425.12780494 Ry Harris-Foulkes estimate = -425.15004303 Ry estimated scf accuracy < 0.12260351 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 135.9 secs total energy = -425.12895436 Ry Harris-Foulkes estimate = -425.14108343 Ry estimated scf accuracy < 0.08537372 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.06E-05, avg # of iterations = 1.0 total cpu time spent up to now is 147.1 secs total energy = -425.13910125 Ry Harris-Foulkes estimate = -425.14265172 Ry estimated scf accuracy < 0.05863163 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.98E-05, avg # of iterations = 1.0 total cpu time spent up to now is 159.0 secs total energy = -425.13926645 Ry Harris-Foulkes estimate = -425.14025574 Ry estimated scf accuracy < 0.01464033 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 1.0 total cpu time spent up to now is 170.3 secs total energy = -425.13968077 Ry Harris-Foulkes estimate = -425.13975721 Ry estimated scf accuracy < 0.00105878 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-06, avg # of iterations = 6.3 total cpu time spent up to now is 190.2 secs total energy = -425.13976983 Ry Harris-Foulkes estimate = -425.13989930 Ry estimated scf accuracy < 0.00080119 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-07, avg # of iterations = 1.0 total cpu time spent up to now is 203.4 secs total energy = -425.13978469 Ry Harris-Foulkes estimate = -425.13985545 Ry estimated scf accuracy < 0.00047877 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.70E-07, avg # of iterations = 1.0 total cpu time spent up to now is 217.0 secs total energy = -425.13982362 Ry Harris-Foulkes estimate = -425.13984075 Ry estimated scf accuracy < 0.00021866 Ry iteration # 14 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 230.9 secs total energy = -425.13983662 Ry Harris-Foulkes estimate = -425.13983834 Ry estimated scf accuracy < 0.00000712 Ry iteration # 15 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 4.0 total cpu time spent up to now is 256.7 secs total energy = -425.13984400 Ry Harris-Foulkes estimate = -425.13984714 Ry estimated scf accuracy < 0.00002780 Ry iteration # 16 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 1.0 total cpu time spent up to now is 270.8 secs total energy = -425.13983955 Ry Harris-Foulkes estimate = -425.13984423 Ry estimated scf accuracy < 0.00001612 Ry iteration # 17 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-09, avg # of iterations = 3.6 total cpu time spent up to now is 291.2 secs total energy = -425.13984239 Ry Harris-Foulkes estimate = -425.13984310 Ry estimated scf accuracy < 0.00000515 Ry iteration # 18 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 304.5 secs total energy = -425.13984222 Ry Harris-Foulkes estimate = -425.13984263 Ry estimated scf accuracy < 0.00000088 Ry iteration # 19 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.6 total cpu time spent up to now is 324.3 secs total energy = -425.13984257 Ry Harris-Foulkes estimate = -425.13984262 Ry estimated scf accuracy < 0.00000025 Ry iteration # 20 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.94E-10, avg # of iterations = 1.1 total cpu time spent up to now is 337.8 secs total energy = -425.13984252 Ry Harris-Foulkes estimate = -425.13984258 Ry estimated scf accuracy < 0.00000015 Ry iteration # 21 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 3.0 total cpu time spent up to now is 356.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 24271 PWs) bands (ev): -42.3144 -42.3144 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0967 -23.0967 -23.0672 -23.0672 -19.0793 -19.0793 -19.0575 -19.0575 -17.6048 -17.6048 -17.5803 -17.5803 -17.0010 -17.0010 -16.9629 -16.9629 -14.2780 -14.2780 -14.0453 -14.0453 -8.1217 -8.1217 -7.8449 -7.8449 -6.0012 -6.0012 -5.9320 -5.9320 -5.6916 -5.6916 -5.6517 -5.6517 -5.5284 -5.5284 -5.3072 -5.3072 -2.8221 -2.8221 -2.6882 -2.6882 -2.5814 -2.5814 -2.5248 -2.5248 -1.9980 -1.9980 -1.9541 -1.9541 -1.3569 -1.3569 -1.3424 -1.3424 -1.3017 -1.3017 -1.0269 -1.0269 -0.4319 -0.4319 -0.1540 -0.1540 0.0934 0.0934 0.2850 0.2850 0.3169 0.3169 0.4934 0.4934 0.6502 0.6502 0.6706 0.6706 0.8270 0.8270 0.8964 0.8964 0.9602 0.9602 1.2355 1.2355 6.9493 6.9493 8.4260 8.4260 8.9931 8.9931 9.0525 9.0525 9.5968 9.5968 9.8027 9.8027 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 0.9970 0.9970 0.7561 0.7561 0.0000 0.0000 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 0.2075 ( 24255 PWs) bands (ev): -42.3144 -42.3144 -42.3051 -42.3051 -41.3582 -41.3582 -41.3530 -41.3530 -23.0938 -23.0938 -23.0701 -23.0701 -19.0920 -19.0919 -19.0443 -19.0442 -17.6092 -17.6089 -17.5758 -17.5755 -16.9945 -16.9945 -16.9707 -16.9707 -14.2776 -14.2776 -14.0454 -14.0454 -8.0678 -8.0678 -7.9024 -7.9024 -6.0183 -6.0151 -5.9751 -5.9697 -5.6470 -5.6455 -5.6177 -5.6096 -5.5483 -5.5420 -5.3222 -5.3221 -2.8331 -2.8311 -2.7391 -2.7361 -2.4951 -2.4924 -2.4545 -2.4509 -2.1340 -2.1315 -1.8477 -1.8457 -1.4393 -1.4322 -1.3573 -1.3547 -1.2386 -1.2306 -1.0507 -1.0482 -0.3951 -0.3932 -0.2096 -0.2079 0.0451 0.0465 0.3354 0.3437 0.3866 0.3917 0.4682 0.4741 0.5532 0.5558 0.7134 0.7178 0.8174 0.8177 0.8903 0.8910 0.9498 0.9518 1.2254 1.2273 7.2209 7.2214 8.1267 8.1271 8.8311 8.8359 9.0879 9.0904 9.6493 9.6675 9.7599 9.7749 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 0.9981 0.9980 0.8690 0.8514 0.0000 0.0000 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 0.2224-0.0705 ( 24251 PWs) bands (ev): -42.3144 -42.3144 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0914 -23.0914 -23.0704 -23.0704 -19.0870 -19.0869 -19.0497 -19.0496 -17.6062 -17.6060 -17.5783 -17.5780 -17.0054 -17.0054 -16.9748 -16.9748 -14.2782 -14.2782 -14.0457 -14.0457 -8.0766 -8.0765 -7.8629 -7.8629 -6.0012 -6.0006 -5.9356 -5.9333 -5.6422 -5.6392 -5.5845 -5.5839 -5.5033 -5.5023 -5.2834 -5.2816 -2.8509 -2.8498 -2.7708 -2.7691 -2.5529 -2.5505 -2.5348 -2.5343 -2.0948 -2.0926 -1.8859 -1.8827 -1.5185 -1.5147 -1.4286 -1.4206 -1.2754 -1.2708 -1.1087 -1.1070 -0.4359 -0.4346 -0.1335 -0.1315 0.1304 0.1382 0.2673 0.2700 0.3802 0.3830 0.5353 0.5477 0.6314 0.6340 0.7189 0.7240 0.7635 0.7774 0.9097 0.9102 0.9664 0.9748 1.1861 1.1913 7.4375 7.4388 8.4992 8.5009 8.9442 8.9547 9.0933 9.1096 9.5017 9.5153 9.6593 9.6646 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 0.9922 0.9919 0.6619 0.5149 0.0000 0.0000 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 0.2224 0.1370 ( 24255 PWs) bands (ev): -42.3144 -42.3144 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0915 -23.0915 -23.0703 -23.0703 -19.0822 -19.0821 -19.0545 -19.0543 -17.6069 -17.6067 -17.5788 -17.5785 -17.0070 -17.0070 -16.9720 -16.9720 -14.2779 -14.2779 -14.0458 -14.0458 -8.0644 -8.0643 -7.8813 -7.8812 -6.0122 -6.0091 -5.9549 -5.9501 -5.6312 -5.6260 -5.5755 -5.5735 -5.4770 -5.4730 -5.2886 -5.2868 -2.8573 -2.8569 -2.7352 -2.7332 -2.6523 -2.6503 -2.5127 -2.5108 -2.0541 -2.0531 -1.9302 -1.9280 -1.4790 -1.4756 -1.3972 -1.3938 -1.2859 -1.2793 -1.0915 -1.0910 -0.4011 -0.4004 -0.1734 -0.1728 0.0910 0.0971 0.3350 0.3362 0.3411 0.3437 0.4964 0.5109 0.6311 0.6377 0.7414 0.7470 0.7585 0.7645 0.8952 0.8967 0.9762 0.9860 1.1868 1.1953 7.4861 7.4876 8.4275 8.4284 8.8417 8.8515 9.0452 9.0579 9.6208 9.6413 9.7722 9.7854 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 0.9973 0.9970 0.4887 0.3182 0.0000 0.0000 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 0.2224-0.2779 ( 24258 PWs) bands (ev): -42.3144 -42.3144 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0883 -23.0883 -23.0735 -23.0735 -19.0933 -19.0932 -19.0429 -19.0429 -17.6093 -17.6091 -17.5752 -17.5750 -16.9996 -16.9996 -16.9813 -16.9813 -14.2779 -14.2779 -14.0458 -14.0458 -7.9991 -7.9990 -7.9451 -7.9451 -6.0188 -6.0176 -5.9645 -5.9618 -5.5988 -5.5981 -5.5581 -5.5574 -5.5102 -5.5057 -5.2995 -5.2970 -2.9002 -2.8962 -2.7348 -2.7314 -2.5208 -2.5184 -2.5011 -2.4980 -2.1360 -2.1351 -1.8511 -1.8502 -1.5213 -1.5158 -1.4680 -1.4623 -1.2343 -1.2312 -1.1310 -1.1307 -0.4027 -0.4014 -0.1851 -0.1830 0.0848 0.0913 0.3325 0.3363 0.4024 0.4077 0.5269 0.5297 0.5701 0.5781 0.7175 0.7240 0.7769 0.7819 0.9171 0.9194 0.9535 0.9625 1.1897 1.1956 7.7162 7.7177 8.2643 8.2648 8.8154 8.8254 9.0712 9.0824 9.5343 9.5434 9.6567 9.6638 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 0.9865 0.9841 0.8353 0.7240 0.0000 0.0000 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 = 0.0000-0.4448 0.1409 ( 24252 PWs) bands (ev): -42.3143 -42.3143 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0817 -23.0817 -23.0780 -23.0780 -19.0923 -19.0923 -19.0443 -19.0443 -17.6073 -17.6073 -17.5762 -17.5762 -17.0076 -17.0076 -16.9888 -16.9888 -14.2784 -14.2784 -14.0461 -14.0461 -8.0111 -8.0111 -7.9021 -7.9021 -6.0024 -6.0024 -5.9392 -5.9392 -5.5919 -5.5919 -5.5862 -5.5862 -5.3768 -5.3768 -5.2626 -5.2626 -2.8881 -2.8881 -2.8513 -2.8513 -2.5513 -2.5513 -2.5435 -2.5435 -2.1166 -2.1166 -1.8708 -1.8708 -1.6867 -1.6867 -1.4913 -1.4913 -1.2422 -1.2422 -1.1827 -1.1827 -0.4476 -0.4476 -0.0967 -0.0967 0.1829 0.1829 0.2432 0.2432 0.4438 0.4438 0.5918 0.5918 0.6062 0.6062 0.7260 0.7260 0.7596 0.7596 0.9401 0.9401 0.9644 0.9644 1.1447 1.1447 8.3216 8.3216 8.3303 8.3303 8.9913 8.9913 9.0326 9.0326 9.5049 9.5049 9.6722 9.6722 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 0.9316 0.9316 0.6952 0.6952 0.0000 0.0000 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 = 0.0000-0.4448 0.3484 ( 24253 PWs) bands (ev): -42.3143 -42.3143 -42.3052 -42.3052 -41.3582 -41.3582 -41.3530 -41.3530 -23.0849 -23.0849 -23.0747 -23.0747 -19.0844 -19.0843 -19.0523 -19.0522 -17.6071 -17.6069 -17.5782 -17.5780 -17.0133 -17.0133 -16.9813 -16.9813 -14.2782 -14.2782 -14.0462 -14.0462 -8.0077 -8.0076 -7.9128 -7.9127 -6.0131 -6.0118 -5.9484 -5.9465 -5.6204 -5.6202 -5.5201 -5.5192 -5.3730 -5.3721 -5.2642 -5.2635 -2.9364 -2.9332 -2.7631 -2.7607 -2.6859 -2.6838 -2.5316 -2.5313 -2.0833 -2.0828 -1.9150 -1.9140 -1.5958 -1.5922 -1.4863 -1.4820 -1.2828 -1.2798 -1.1417 -1.1408 -0.4038 -0.4019 -0.1536 -0.1516 0.1314 0.1330 0.2868 0.2908 0.4202 0.4240 0.5896 0.5902 0.6127 0.6234 0.7115 0.7139 0.7626 0.7673 0.9198 0.9220 0.9806 0.9831 1.1500 1.1506 8.1438 8.1442 8.4020 8.4026 8.9714 8.9773 9.0765 9.0807 9.5559 9.5591 9.6361 9.6394 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 0.9837 0.9810 0.4087 0.3662 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 24227 PWs) bands (ev): -42.3135 -42.3135 -42.3060 -42.3060 -41.3577 -41.3577 -41.3535 -41.3535 -23.0873 -23.0873 -23.0633 -23.0633 -19.0870 -19.0869 -19.0701 -19.0701 -17.6191 -17.6191 -17.5989 -17.5989 -16.9968 -16.9967 -16.9658 -16.9657 -14.2562 -14.2562 -14.0679 -14.0679 -8.0503 -8.0503 -7.7990 -7.7989 -5.8831 -5.8802 -5.8707 -5.8700 -5.6384 -5.6293 -5.5996 -5.5946 -5.5245 -5.5187 -5.3435 -5.3400 -2.9296 -2.9282 -2.7981 -2.7967 -2.6070 -2.6062 -2.5945 -2.5937 -2.0503 -2.0469 -2.0170 -2.0158 -1.4483 -1.4380 -1.4280 -1.4251 -1.2641 -1.2574 -1.1302 -1.1300 -0.3454 -0.3448 -0.1011 -0.0997 0.0443 0.0457 0.1743 0.1778 0.3582 0.3592 0.5138 0.5154 0.5986 0.5992 0.7018 0.7101 0.8254 0.8309 0.9680 0.9764 1.0479 1.0509 1.1793 1.1810 7.2696 7.2698 8.4043 8.4046 9.0003 9.0088 9.1332 9.1349 9.6219 9.6306 9.7381 9.7387 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 0.6360 0.4851 0.0049 0.0039 0.0000 0.0000 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 = 0.2000-0.0000 0.2075 ( 24253 PWs) bands (ev): -42.3135 -42.3135 -42.3060 -42.3060 -41.3577 -41.3577 -41.3535 -41.3535 -23.0850 -23.0850 -23.0657 -23.0657 -19.0976 -19.0975 -19.0592 -19.0591 -17.6228 -17.6225 -17.5953 -17.5951 -16.9912 -16.9912 -16.9720 -16.9719 -14.2559 -14.2559 -14.0679 -14.0679 -8.0043 -8.0043 -7.8525 -7.8524 -5.9446 -5.9429 -5.8428 -5.8398 -5.6242 -5.6186 -5.5664 -5.5615 -5.5185 -5.5110 -5.3566 -5.3532 -2.9313 -2.9293 -2.8469 -2.8442 -2.5688 -2.5679 -2.4939 -2.4917 -2.1785 -2.1751 -1.9328 -1.9306 -1.4839 -1.4746 -1.4348 -1.4324 -1.2568 -1.2507 -1.1303 -1.1285 -0.3282 -0.3265 -0.1339 -0.1328 0.0673 0.0703 0.1677 0.1709 0.3049 0.3075 0.5254 0.5271 0.6374 0.6441 0.6766 0.6866 0.8518 0.8541 0.9648 0.9737 1.0379 1.0409 1.1581 1.1613 7.4839 7.4846 8.2662 8.2677 8.8640 8.8708 9.1636 9.1651 9.5794 9.5942 9.7072 9.7179 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 0.9999 0.9999 0.6887 0.5339 0.0102 0.0082 0.0000 0.0000 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 = 0.2000 0.2224-0.0705 ( 24247 PWs) bands (ev): -42.3135 -42.3135 -42.3060 -42.3060 -41.3577 -41.3577 -41.3535 -41.3535 -23.0828 -23.0828 -23.0657 -23.0657 -19.0934 -19.0933 -19.0638 -19.0637 -17.6204 -17.6202 -17.5972 -17.5970 -17.0014 -17.0013 -16.9766 -16.9765 -14.2569 -14.2569 -14.0687 -14.0687 -8.0086 -8.0085 -7.8143 -7.8143 -5.8862 -5.8840 -5.8606 -5.8583 -5.6005 -5.5935 -5.5498 -5.5471 -5.4834 -5.4796 -5.3070 -5.3040 -2.9479 -2.9462 -2.8338 -2.8313 -2.6283 -2.6249 -2.5917 -2.5890 -2.1537 -2.1494 -1.9826 -1.9787 -1.5498 -1.5456 -1.4583 -1.4484 -1.3277 -1.3234 -1.2386 -1.2374 -0.3490 -0.3480 -0.0662 -0.0645 0.1226 0.1253 0.2026 0.2069 0.4525 0.4608 0.5258 0.5284 0.6177 0.6226 0.6838 0.6924 0.7808 0.7830 0.9554 0.9616 1.0354 1.0388 1.1605 1.1629 7.6967 7.6985 8.4363 8.4381 8.9586 8.9716 9.1443 9.1555 9.5166 9.5331 9.6962 9.7049 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 0.8155 0.7363 0.0122 0.0095 0.0000 0.0000 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 = 0.2000 0.2224 0.1370 ( 24250 PWs) bands (ev): -42.3135 -42.3135 -42.3060 -42.3060 -41.3577 -41.3577 -41.3535 -41.3535 -23.0829 -23.0829 -23.0657 -23.0657 -19.0896 -19.0895 -19.0675 -19.0674 -17.6205 -17.6204 -17.5976 -17.5974 -17.0029 -17.0028 -16.9744 -16.9744 -14.2566 -14.2566 -14.0688 -14.0688 -7.9975 -7.9974 -7.8324 -7.8324 -5.9294 -5.9273 -5.8332 -5.8310 -5.5926 -5.5876 -5.5371 -5.5314 -5.4654 -5.4577 -5.3119 -5.3089 -2.9562 -2.9555 -2.8543 -2.8527 -2.6854 -2.6841 -2.5734 -2.5714 -2.0921 -2.0886 -1.9883 -1.9864 -1.5229 -1.5143 -1.4662 -1.4630 -1.3350 -1.3282 -1.2256 -1.2247 -0.3108 -0.3092 -0.1128 -0.1108 0.1167 0.1208 0.2437 0.2460 0.4006 0.4014 0.4932 0.4983 0.6014 0.6058 0.6821 0.6871 0.8344 0.8390 0.9635 0.9695 1.0344 1.0368 1.1508 1.1541 7.7177 7.7198 8.3843 8.3899 8.8896 8.9045 9.1208 9.1315 9.6102 9.6294 9.8053 9.8205 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 0.7085 0.6094 0.0131 0.0110 0.0000 0.0000 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 = 0.2000 0.2224-0.2779 ( 24234 PWs) bands (ev): -42.3135 -42.3135 -42.3060 -42.3060 -41.3577 -41.3577 -41.3535 -41.3535 -23.0803 -23.0803 -23.0683 -23.0683 -19.0987 -19.0986 -19.0582 -19.0582 -17.6229 -17.6227 -17.5947 -17.5946 -16.9964 -16.9964 -16.9818 -16.9817 -14.2565 -14.2565 -14.0688 -14.0688 -7.9419 -7.9418 -7.8889 -7.8889 -5.9424 -5.9413 -5.8313 -5.8289 -5.5623 -5.5559 -5.5474 -5.5440 -5.4762 -5.4676 -5.3199 -5.3163 -2.9734 -2.9699 -2.8444 -2.8417 -2.5940 -2.5929 -2.5459 -2.5439 -2.1925 -2.1897 -1.9510 -1.9486 -1.5480 -1.5444 -1.4877 -1.4814 -1.3160 -1.3114 -1.2480 -1.2457 -0.3286 -0.3269 -0.1020 -0.1005 0.1411 0.1450 0.2133 0.2165 0.3756 0.3790 0.5279 0.5315 0.6204 0.6279 0.6884 0.6937 0.8401 0.8459 0.9504 0.9579 1.0211 1.0276 1.1473 1.1495 7.8830 7.8857 8.3804 8.3831 8.8447 8.8577 9.1275 9.1378 9.4810 9.4984 9.7021 9.7107 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 0.9999 0.8639 0.7864 0.0340 0.0214 0.0000 0.0000 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 = 0.2000-0.4448 0.1409 ( 24206 PWs) bands (ev): -42.3134 -42.3134 -42.3061 -42.3061 -41.3577 -41.3577 -41.3535 -41.3535 -23.0747 -23.0747 -23.0717 -23.0717 -19.0977 -19.0977 -19.0594 -19.0594 -17.6214 -17.6212 -17.5954 -17.5953 -17.0041 -17.0041 -16.9891 -16.9890 -14.2576 -14.2575 -14.0696 -14.0696 -7.9487 -7.9487 -7.8490 -7.8490 -5.8869 -5.8853 -5.8590 -5.8571 -5.5664 -5.5657 -5.5546 -5.5532 -5.3606 -5.3592 -5.2635 -5.2634 -2.9612 -2.9607 -2.8957 -2.8953 -2.6391 -2.6382 -2.6063 -2.6061 -2.1982 -2.1948 -2.0043 -1.9995 -1.6810 -1.6735 -1.5028 -1.4981 -1.3468 -1.3459 -1.3126 -1.3098 -0.3561 -0.3556 -0.0302 -0.0296 0.2009 0.2037 0.2424 0.2455 0.5140 0.5180 0.5837 0.5903 0.6163 0.6169 0.6868 0.6880 0.7239 0.7286 0.9265 0.9286 1.0149 1.0167 1.1586 1.1601 8.3955 8.3985 8.4227 8.4229 8.9627 8.9675 9.0098 9.0140 9.4851 9.4909 9.6116 9.6171 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 0.9736 0.9693 0.0527 0.0465 0.0000 0.0000 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 = 0.2000-0.4448 0.3484 ( 24228 PWs) bands (ev): -42.3134 -42.3134 -42.3061 -42.3061 -41.3577 -41.3577 -41.3535 -41.3535 -23.0774 -23.0774 -23.0691 -23.0691 -19.0914 -19.0913 -19.0658 -19.0658 -17.6207 -17.6205 -17.5970 -17.5968 -17.0091 -17.0091 -16.9832 -16.9831 -14.2573 -14.2573 -14.0696 -14.0696 -7.9437 -7.9436 -7.8613 -7.8612 -5.9279 -5.9263 -5.8273 -5.8260 -5.5613 -5.5560 -5.5333 -5.5280 -5.3564 -5.3549 -5.2648 -5.2639 -3.0055 -3.0031 -2.8634 -2.8610 -2.7359 -2.7340 -2.6059 -2.6046 -2.1272 -2.1232 -1.9913 -1.9901 -1.6334 -1.6307 -1.5239 -1.5175 -1.3623 -1.3582 -1.3002 -1.2985 -0.3138 -0.3117 -0.0826 -0.0804 0.1768 0.1797 0.3050 0.3083 0.4470 0.4493 0.5284 0.5336 0.6253 0.6286 0.6853 0.6898 0.8085 0.8112 0.9304 0.9318 1.0053 1.0076 1.1450 1.1467 8.2824 8.2864 8.3713 8.3736 8.9508 8.9584 9.0331 9.0380 9.5979 9.6073 9.6579 9.6656 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 0.9652 0.9614 0.1009 0.0870 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 24264 PWs) bands (ev): -42.3112 -42.3112 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0692 -23.0692 -23.0599 -23.0599 -19.0984 -19.0983 -19.0924 -19.0924 -17.6389 -17.6388 -17.6309 -17.6309 -16.9861 -16.9860 -16.9742 -16.9741 -14.1987 -14.1987 -14.1268 -14.1268 -7.8970 -7.8969 -7.7845 -7.7844 -5.7552 -5.7516 -5.7444 -5.7433 -5.5377 -5.5351 -5.4643 -5.4629 -5.3953 -5.3952 -5.3838 -5.3822 -3.1413 -3.1406 -3.0856 -3.0849 -2.6691 -2.6681 -2.6632 -2.6622 -2.1750 -2.1736 -2.1568 -2.1559 -1.5576 -1.5554 -1.5409 -1.5341 -1.2497 -1.2454 -1.2142 -1.2122 -0.1620 -0.1608 -0.0750 -0.0718 0.0556 0.0570 0.1069 0.1115 0.3279 0.3291 0.3901 0.3912 0.6497 0.6500 0.7475 0.7537 0.9098 0.9116 0.9870 0.9897 1.1285 1.1314 1.1527 1.1542 7.9528 7.9534 8.3641 8.3658 9.1959 9.2016 9.2275 9.2300 9.5282 9.5322 9.7047 9.7057 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 0.9921 0.9910 0.3011 0.2623 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.2075 ( 24254 PWs) bands (ev): -42.3112 -42.3112 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0682 -23.0682 -23.0608 -23.0608 -19.1027 -19.1026 -19.0882 -19.0881 -17.6405 -17.6403 -17.6297 -17.6295 -16.9836 -16.9835 -16.9763 -16.9762 -14.1984 -14.1984 -14.1266 -14.1266 -7.8808 -7.8807 -7.8118 -7.8117 -5.7886 -5.7856 -5.7041 -5.7030 -5.5474 -5.5445 -5.4659 -5.4634 -5.3969 -5.3934 -5.3606 -5.3582 -3.1592 -3.1588 -3.1191 -3.1181 -2.6266 -2.6254 -2.5847 -2.5833 -2.2369 -2.2330 -2.1415 -2.1379 -1.5725 -1.5693 -1.5569 -1.5550 -1.2510 -1.2482 -1.2070 -1.2058 -0.1912 -0.1909 -0.1003 -0.0975 0.0370 0.0404 0.0727 0.0745 0.3670 0.3695 0.5087 0.5103 0.6502 0.6529 0.7260 0.7325 0.8903 0.8945 0.9515 0.9538 1.1267 1.1299 1.1593 1.1608 8.0736 8.0745 8.4276 8.4294 9.1259 9.1284 9.2186 9.2196 9.4927 9.4965 9.6996 9.7055 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 0.9981 0.9974 0.8547 0.8325 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.2224-0.0705 ( 24246 PWs) bands (ev): -42.3111 -42.3111 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0668 -23.0668 -23.0602 -23.0602 -19.1010 -19.1009 -19.0900 -19.0900 -17.6394 -17.6392 -17.6301 -17.6300 -16.9919 -16.9918 -16.9824 -16.9823 -14.2002 -14.2002 -14.1283 -14.1283 -7.8705 -7.8704 -7.7833 -7.7833 -5.7593 -5.7566 -5.7417 -5.7410 -5.4648 -5.4640 -5.4260 -5.4203 -5.3791 -5.3729 -5.3435 -5.3399 -3.1385 -3.1378 -3.0869 -3.0858 -2.6984 -2.6965 -2.6785 -2.6772 -2.2538 -2.2495 -2.1992 -2.1952 -1.5836 -1.5785 -1.5395 -1.5309 -1.3957 -1.3905 -1.3681 -1.3644 -0.1514 -0.1509 -0.0270 -0.0255 0.1410 0.1443 0.2068 0.2108 0.3607 0.3666 0.4607 0.4658 0.6796 0.6843 0.7393 0.7427 0.8609 0.8644 0.9243 0.9294 1.1027 1.1068 1.1488 1.1534 8.2214 8.2256 8.4407 8.4460 9.0807 9.0917 9.1482 9.1563 9.4821 9.4932 9.7209 9.7293 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 0.9998 0.9997 0.9774 0.9675 0.0001 0.0001 0.0000 0.0000 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 = 0.4000 0.2224 0.1370 ( 24250 PWs) bands (ev): -42.3111 -42.3111 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0668 -23.0668 -23.0602 -23.0602 -19.0997 -19.0996 -19.0914 -19.0914 -17.6390 -17.6389 -17.6301 -17.6300 -16.9928 -16.9927 -16.9818 -16.9817 -14.2000 -14.2000 -14.1282 -14.1282 -7.8672 -7.8671 -7.7940 -7.7938 -5.7850 -5.7831 -5.7084 -5.7059 -5.4622 -5.4569 -5.4325 -5.4232 -5.3790 -5.3666 -5.3312 -5.3265 -3.1661 -3.1654 -3.1228 -3.1220 -2.7330 -2.7322 -2.6855 -2.6843 -2.1731 -2.1706 -2.1195 -2.1186 -1.6107 -1.6086 -1.5964 -1.5912 -1.3854 -1.3812 -1.3531 -1.3511 -0.1278 -0.1256 -0.0499 -0.0473 0.1581 0.1603 0.1920 0.1957 0.3806 0.3848 0.4654 0.4697 0.6308 0.6364 0.7179 0.7185 0.8897 0.8934 0.9305 0.9352 1.1078 1.1122 1.1448 1.1495 8.1847 8.1884 8.4211 8.4278 9.0335 9.0473 9.1166 9.1198 9.5697 9.5779 9.8133 9.8220 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 0.9982 0.9976 0.9648 0.9511 0.0001 0.0000 0.0000 0.0000 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 = 0.4000 0.2224-0.2779 ( 24268 PWs) bands (ev): -42.3112 -42.3112 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0658 -23.0658 -23.0612 -23.0612 -19.1032 -19.1031 -19.0879 -19.0879 -17.6404 -17.6401 -17.6293 -17.6291 -16.9898 -16.9897 -16.9843 -16.9841 -14.1999 -14.1999 -14.1282 -14.1282 -7.8453 -7.8453 -7.8192 -7.8192 -5.7911 -5.7891 -5.7004 -5.6989 -5.4674 -5.4635 -5.4340 -5.4281 -5.3710 -5.3596 -5.3357 -5.3284 -3.1630 -3.1612 -3.1164 -3.1154 -2.6666 -2.6659 -2.6348 -2.6342 -2.2637 -2.2602 -2.1772 -2.1738 -1.5883 -1.5835 -1.5545 -1.5477 -1.4039 -1.4008 -1.3813 -1.3780 -0.1590 -0.1573 -0.0414 -0.0396 0.1263 0.1291 0.1745 0.1789 0.4032 0.4084 0.5374 0.5421 0.6713 0.6775 0.7007 0.7034 0.8507 0.8540 0.9149 0.9168 1.1071 1.1125 1.1536 1.1581 8.2854 8.2913 8.5196 8.5260 9.0084 9.0226 9.1087 9.1107 9.5208 9.5329 9.7482 9.7571 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 0.9999 0.9999 0.9886 0.9869 0.0001 0.0000 0.0000 0.0000 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 = 0.4000-0.4448 0.1409 ( 24252 PWs) bands (ev): -42.3111 -42.3111 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0630 -23.0630 -23.0619 -23.0619 -19.1028 -19.1027 -19.0885 -19.0884 -17.6398 -17.6395 -17.6294 -17.6292 -16.9969 -16.9968 -16.9912 -16.9911 -14.2016 -14.2016 -14.1298 -14.1298 -7.8364 -7.8362 -7.7913 -7.7912 -5.7574 -5.7568 -5.7470 -5.7463 -5.4310 -5.4299 -5.4220 -5.4210 -5.2984 -5.2982 -5.2590 -5.2584 -3.1308 -3.1301 -3.0977 -3.0976 -2.7356 -2.7344 -2.7041 -2.7032 -2.3183 -2.3135 -2.2633 -2.2582 -1.6393 -1.6319 -1.5611 -1.5568 -1.4843 -1.4839 -1.4749 -1.4720 -0.1459 -0.1458 0.0019 0.0020 0.2856 0.2901 0.2929 0.2943 0.4460 0.4474 0.4715 0.4742 0.6765 0.6777 0.6894 0.6912 0.8374 0.8421 0.8921 0.8995 1.0797 1.0812 1.1379 1.1413 8.5870 8.5906 8.6210 8.6215 8.9410 8.9463 8.9770 8.9831 9.4600 9.4666 9.5179 9.5239 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 0.9999 0.9978 0.9963 0.0005 0.0004 0.0000 0.0000 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 = 0.4000-0.4448 0.3484 ( 24221 PWs) bands (ev): -42.3111 -42.3111 -42.3083 -42.3083 -41.3564 -41.3564 -41.3548 -41.3548 -23.0640 -23.0640 -23.0608 -23.0608 -19.1004 -19.1004 -19.0909 -19.0909 -17.6389 -17.6388 -17.6296 -17.6296 -16.9993 -16.9992 -16.9893 -16.9892 -14.2014 -14.2014 -14.1297 -14.1297 -7.8345 -7.8344 -7.7996 -7.7996 -5.7876 -5.7873 -5.7038 -5.7022 -5.4390 -5.4363 -5.4062 -5.4044 -5.3015 -5.2992 -5.2551 -5.2522 -3.1686 -3.1667 -3.1233 -3.1218 -2.7899 -2.7892 -2.7409 -2.7401 -2.2062 -2.2030 -2.1541 -2.1526 -1.6755 -1.6728 -1.6213 -1.6142 -1.4789 -1.4770 -1.4705 -1.4682 -0.1207 -0.1190 -0.0180 -0.0166 0.2871 0.2923 0.3153 0.3187 0.4232 0.4270 0.5329 0.5373 0.6084 0.6132 0.6964 0.7025 0.8214 0.8270 0.9033 0.9087 1.0841 1.0859 1.1268 1.1305 8.4572 8.4591 8.5031 8.5065 8.9476 8.9530 8.9657 8.9707 9.6219 9.6253 9.6791 9.6814 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 0.9951 0.9927 0.0003 0.0003 0.0000 0.0000 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 0.9756 ev ! total energy = -425.13984255 Ry Harris-Foulkes estimate = -425.13984256 Ry estimated scf accuracy < 1.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -248.66846437 Ry hartree contribution = 155.64873308 Ry xc contribution = -99.82898388 Ry ewald contribution = -232.29023196 Ry smearing contrib. (-TS) = -0.00089542 Ry convergence has been achieved in 21 iterations Writing output data file Li2SO5.save init_run : 15.15s CPU 8.62s WALL ( 1 calls) electrons : 536.52s CPU 345.69s WALL ( 1 calls) Called by init_run: wfcinit : 13.73s CPU 7.70s WALL ( 1 calls) potinit : 0.21s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 430.54s CPU 290.15s WALL ( 21 calls) sum_band : 100.37s CPU 52.19s WALL ( 21 calls) v_of_rho : 0.54s CPU 0.29s WALL ( 22 calls) v_h : 0.08s CPU 0.04s WALL ( 22 calls) v_xc : 0.46s CPU 0.25s WALL ( 22 calls) newd : 4.62s CPU 2.78s WALL ( 22 calls) mix_rho : 0.48s CPU 0.24s WALL ( 21 calls) Called by c_bands: init_us_2 : 1.61s CPU 0.89s WALL ( 903 calls) cegterg : 415.89s CPU 282.50s WALL ( 441 calls) Called by sum_band: sum_band:bec : 5.77s CPU 2.91s WALL ( 441 calls) addusdens : 2.18s CPU 1.47s WALL ( 21 calls) Called by *egterg: h_psi : 310.45s CPU 193.65s WALL ( 1606 calls) s_psi : 14.61s CPU 9.99s WALL ( 1606 calls) g_psi : 0.45s CPU 0.30s WALL ( 1144 calls) cdiaghg : 55.67s CPU 50.32s WALL ( 1585 calls) cegterg:over : 11.58s CPU 11.48s WALL ( 1144 calls) cegterg:upda : 13.55s CPU 9.60s WALL ( 1144 calls) cegterg:last : 3.42s CPU 3.36s WALL ( 441 calls) cdiaghg:chol : 2.04s CPU 1.89s WALL ( 1585 calls) cdiaghg:inve : 1.31s CPU 1.28s WALL ( 1585 calls) cdiaghg:para : 3.51s CPU 3.24s WALL ( 3170 calls) Called by h_psi: h_psi:vloc : 275.87s CPU 170.44s WALL ( 1606 calls) h_psi:vnl : 33.80s CPU 22.74s WALL ( 1606 calls) add_vuspsi : 15.93s CPU 10.73s WALL ( 1606 calls) General routines calbec : 28.66s CPU 17.52s WALL ( 2047 calls) fft : 1.43s CPU 0.76s WALL ( 414 calls) fftw : 341.39s CPU 202.99s WALL ( 533024 calls) Parallel routines fft_scatter : 231.21s CPU 144.35s WALL ( 533438 calls) PWSCF : 9m26.02s CPU 6m11.37s WALL This run was terminated on: 20:24:53 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=