Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 6 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 band group 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 42 24 7 2432 1060 167 Max 43 25 8 2440 1079 173 Sum 1513 877 261 87631 38653 6167 bravais-lattice index = 14 lattice parameter (alat) = 7.6723 a.u. unit-cell volume = 889.8946 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 2 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 7.672288 celldm(2)= 1.000000 celldm(3)= 1.970443 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.970443 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.507500 ) PseudoPot. # 1 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. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) 4 Sym. Ops. (no inversion) found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9852217 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9852217 ) double point group D_2 (222) there are 5 classes and 1 irreducible representations the character table: E -E C2 C2' C2'' -C2 -C2' -C2'' G_5 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 26 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.1691667), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.1691667), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.1691667), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.1691667), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.1691667), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.1691667), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.1691667), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.1691667), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.1691667), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.1691667), wk = 0.0185185 k( 21) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 22) = ( -0.1666667 0.1666667 -0.1691667), wk = 0.0370370 k( 23) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 24) = ( -0.1666667 0.3333333 -0.1691667), wk = 0.0740741 k( 25) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( -0.3333333 0.3333333 -0.1691667), wk = 0.0370370 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0092593 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0185185 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0185185 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0370370 k( 9) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0185185 k( 10) = ( 0.1666667 0.1666667 0.3333333), wk = 0.0370370 k( 11) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 12) = ( 0.1666667 0.3333333 0.3333333), wk = 0.0740741 k( 13) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0370370 k( 14) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0740741 k( 15) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0185185 k( 16) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0370370 k( 17) = ( 0.3333333 -0.5000000 0.0000000), wk = 0.0370370 k( 18) = ( 0.3333333 -0.5000000 0.3333333), wk = 0.0740741 k( 19) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0092593 k( 20) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0185185 k( 21) = ( -0.1666667 0.1666667 0.0000000), wk = 0.0185185 k( 22) = ( -0.1666667 0.1666667 -0.3333333), wk = 0.0370370 k( 23) = ( -0.1666667 0.3333333 -0.0000000), wk = 0.0370370 k( 24) = ( -0.1666667 0.3333333 -0.3333333), wk = 0.0740741 k( 25) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0185185 k( 26) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.0370370 Dense grid: 87631 G-vectors FFT dimensions: ( 45, 45, 90) Smooth grid: 38653 G-vectors FFT dimensions: ( 36, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.29 Mb ( 284, 68) NL pseudopotentials 0.28 Mb ( 142, 128) Each V/rho on FFT grid 0.09 Mb ( 6075) Each G-vector array 0.02 Mb ( 2436) G-vector shells 0.01 Mb ( 1118) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.18 Mb ( 284, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.27 Mb ( 128, 2, 68) Arrays for rho mixing 0.74 Mb ( 6075, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 55.99992, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 8.8 secs total energy = -267.72646570 Ry Harris-Foulkes estimate = -268.31564852 Ry estimated scf accuracy < 1.07943559 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.8 secs total energy = -267.96629445 Ry Harris-Foulkes estimate = -268.14533206 Ry estimated scf accuracy < 0.31547181 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 1.9 total cpu time spent up to now is 19.8 secs total energy = -267.98686185 Ry Harris-Foulkes estimate = -268.00129658 Ry estimated scf accuracy < 0.02434700 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 4.9 total cpu time spent up to now is 27.7 secs total energy = -268.04304218 Ry Harris-Foulkes estimate = -268.08073804 Ry estimated scf accuracy < 0.10321867 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.35E-05, avg # of iterations = 5.2 total cpu time spent up to now is 33.5 secs total energy = -268.04207390 Ry Harris-Foulkes estimate = -268.04988669 Ry estimated scf accuracy < 0.01833513 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-05, avg # of iterations = 2.8 total cpu time spent up to now is 38.3 secs total energy = -268.04547078 Ry Harris-Foulkes estimate = -268.04572501 Ry estimated scf accuracy < 0.00143910 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-06, avg # of iterations = 5.2 total cpu time spent up to now is 46.0 secs total energy = -268.04658573 Ry Harris-Foulkes estimate = -268.04658789 Ry estimated scf accuracy < 0.00000748 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 4.0 total cpu time spent up to now is 53.2 secs total energy = -268.04658392 Ry Harris-Foulkes estimate = -268.04659652 Ry estimated scf accuracy < 0.00002060 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-08, avg # of iterations = 3.0 total cpu time spent up to now is 59.4 secs total energy = -268.04659023 Ry Harris-Foulkes estimate = -268.04659052 Ry estimated scf accuracy < 0.00000191 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.42E-09, avg # of iterations = 1.0 total cpu time spent up to now is 62.8 secs total energy = -268.04658970 Ry Harris-Foulkes estimate = -268.04659025 Ry estimated scf accuracy < 0.00000136 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-09, avg # of iterations = 2.4 total cpu time spent up to now is 67.4 secs total energy = -268.04658988 Ry Harris-Foulkes estimate = -268.04658987 Ry estimated scf accuracy < 0.00000018 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.29E-10, avg # of iterations = 3.5 total cpu time spent up to now is 73.2 secs total energy = -268.04658992 Ry Harris-Foulkes estimate = -268.04658993 Ry estimated scf accuracy < 0.00000008 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-10, avg # of iterations = 1.2 total cpu time spent up to now is 76.9 secs total energy = -268.04658990 Ry Harris-Foulkes estimate = -268.04658992 Ry estimated scf accuracy < 0.00000006 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-10, avg # of iterations = 1.8 total cpu time spent up to now is 80.8 secs total energy = -268.04658990 Ry Harris-Foulkes estimate = -268.04658990 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-11, avg # of iterations = 3.1 total cpu time spent up to now is 87.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4837 PWs) bands (ev): -22.0609 -22.0609 -21.7036 -21.7036 -21.7035 -21.7035 -21.3698 -21.3698 -16.1073 -16.1073 -15.8964 -15.8964 -15.8962 -15.8962 -15.5430 -15.5430 -7.3456 -7.3456 -7.3422 -7.3422 -7.3024 -7.3024 -7.0254 -7.0254 -6.4709 -6.4709 -5.2082 -5.2082 -5.2033 -5.2033 -4.1630 -4.1630 -4.0632 -4.0632 -4.0584 -4.0584 -4.0097 -4.0097 -4.0091 -4.0091 -1.5377 -1.5377 -1.3994 -1.3994 -1.2462 -1.2462 -1.2384 -1.2384 -0.3255 -0.3255 -0.3183 -0.3183 -0.2399 -0.2399 -0.1344 -0.1344 5.3193 5.3193 5.3237 5.3237 5.4777 5.4777 5.5727 5.5727 6.2518 6.2518 8.9300 8.9303 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 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 0.1692 ( 4861 PWs) bands (ev): -22.0122 -22.0122 -21.8801 -21.8801 -21.5328 -21.5328 -21.4126 -21.4126 -16.0854 -16.0853 -16.0162 -16.0159 -15.7417 -15.7415 -15.6012 -15.6011 -7.3438 -7.3416 -7.3165 -7.3155 -7.2786 -7.2745 -7.1369 -7.1329 -6.2496 -6.2456 -5.7754 -5.7706 -4.6548 -4.6505 -4.2300 -4.2271 -4.1242 -4.1237 -4.0518 -4.0506 -4.0432 -4.0431 -4.0168 -4.0163 -1.5051 -1.5002 -1.4011 -1.3932 -1.3100 -1.3093 -1.1772 -1.1731 -0.4140 -0.4099 -0.3154 -0.3145 -0.1969 -0.1888 -0.1444 -0.1396 5.3158 5.3188 5.3962 5.3966 5.4072 5.4111 5.5202 5.5225 6.6733 6.6755 7.6727 7.6744 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 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 0.1667-0.0000 ( 4859 PWs) bands (ev): -22.0168 -22.0168 -21.7012 -21.7011 -21.6887 -21.6886 -21.4039 -21.4039 -16.1669 -16.1668 -15.9654 -15.9654 -15.8267 -15.8266 -15.5367 -15.5366 -7.4341 -7.4331 -7.3646 -7.3630 -7.3150 -7.3122 -6.9813 -6.9797 -6.4054 -6.4048 -5.3828 -5.3794 -5.1526 -5.1518 -4.2318 -4.2264 -4.1844 -4.1835 -4.1661 -4.1629 -3.8877 -3.8820 -3.8497 -3.8442 -1.4898 -1.4842 -1.3999 -1.3967 -1.1800 -1.1784 -1.1076 -1.1027 -0.3863 -0.3839 -0.2889 -0.2855 -0.2602 -0.2571 -0.1169 -0.1124 4.9734 4.9740 5.2765 5.2795 5.5005 5.5020 5.5474 5.5511 6.8564 6.8567 9.0030 9.0041 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 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 0.1667 0.1692 ( 4839 PWs) bands (ev): -21.9724 -21.9723 -21.8529 -21.8529 -21.5446 -21.5446 -21.4406 -21.4406 -16.1352 -16.1351 -16.0491 -16.0489 -15.7215 -15.7213 -15.5910 -15.5909 -7.4143 -7.4131 -7.3799 -7.3785 -7.2541 -7.2510 -7.0977 -7.0945 -6.2072 -6.2031 -5.7880 -5.7831 -4.7650 -4.7614 -4.3948 -4.3917 -4.1895 -4.1852 -4.1154 -4.1139 -3.8885 -3.8853 -3.8669 -3.8661 -1.4480 -1.4419 -1.3840 -1.3784 -1.2237 -1.2195 -1.0951 -1.0904 -0.4255 -0.4222 -0.3343 -0.3314 -0.1888 -0.1819 -0.1421 -0.1376 5.0843 5.0851 5.2444 5.2469 5.4810 5.4821 5.5178 5.5201 7.1318 7.1330 7.9234 7.9243 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 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 0.3333-0.0000 ( 4861 PWs) bands (ev): -21.9017 -21.9017 -21.7088 -21.7087 -21.6505 -21.6505 -21.4947 -21.4947 -16.2273 -16.2272 -16.1017 -16.1016 -15.7170 -15.7170 -15.5557 -15.5556 -7.5531 -7.5515 -7.4941 -7.4920 -7.2137 -7.2094 -6.9702 -6.9668 -6.2320 -6.2316 -5.7155 -5.7119 -4.9961 -4.9950 -4.4209 -4.4194 -4.3330 -4.3280 -4.3126 -4.3078 -3.7428 -3.7348 -3.6523 -3.6450 -1.4347 -1.4323 -1.1692 -1.1628 -1.1039 -1.1005 -0.8656 -0.8625 -0.5519 -0.5466 -0.5332 -0.5292 -0.1290 -0.1246 -0.0073 -0.0009 4.7747 4.7760 5.1474 5.1511 5.4954 5.5011 5.5078 5.5113 7.8052 7.8054 9.0791 9.0799 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 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 0.3333 0.1692 ( 4847 PWs) bands (ev): -21.8705 -21.8705 -21.7892 -21.7892 -21.5795 -21.5795 -21.5168 -21.5167 -16.1991 -16.1990 -16.1373 -16.1372 -15.6728 -15.6727 -15.5931 -15.5930 -7.5353 -7.5346 -7.5057 -7.5044 -7.1597 -7.1566 -7.0385 -7.0367 -6.1222 -6.1194 -5.8747 -5.8708 -4.8854 -4.8839 -4.6573 -4.6553 -4.2293 -4.2248 -4.1538 -4.1519 -3.7535 -3.7487 -3.7093 -3.7066 -1.3959 -1.3916 -1.2784 -1.2706 -1.0400 -1.0351 -0.8984 -0.8940 -0.5282 -0.5272 -0.5095 -0.5026 -0.1080 -0.1040 -0.0525 -0.0481 4.9087 4.9094 5.1082 5.1106 5.4569 5.4596 5.4788 5.4806 7.9792 7.9795 8.4967 8.4976 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 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 = 0.0000-0.5000 0.0000 ( 4832 PWs) bands (ev): -21.7722 -21.7722 -21.7721 -21.7721 -21.5920 -21.5920 -21.5919 -21.5919 -16.2068 -16.2068 -16.2067 -16.2067 -15.6207 -15.6207 -15.6206 -15.6206 -7.5785 -7.5785 -7.5765 -7.5765 -7.0658 -7.0658 -7.0613 -7.0613 -6.0063 -6.0063 -6.0041 -6.0041 -4.7345 -4.7345 -4.7332 -4.7332 -4.3743 -4.3743 -4.3685 -4.3685 -3.6310 -3.6310 -3.6225 -3.6225 -1.2317 -1.2317 -1.2297 -1.2297 -0.8698 -0.8698 -0.8624 -0.8624 -0.6735 -0.6735 -0.6725 -0.6725 -0.0140 -0.0140 -0.0079 -0.0079 4.9231 4.9231 4.9257 4.9257 5.4856 5.4856 5.4910 5.4910 8.6414 8.6414 8.6425 8.6425 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 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 = 0.0000-0.5000 0.1692 ( 4838 PWs) bands (ev): -21.7708 -21.7708 -21.7708 -21.7708 -21.5935 -21.5935 -21.5935 -21.5935 -16.2030 -16.2030 -16.2030 -16.2030 -15.6245 -15.6245 -15.6245 -15.6245 -7.5762 -7.5762 -7.5752 -7.5752 -7.0554 -7.0554 -7.0530 -7.0530 -6.0139 -6.0139 -6.0128 -6.0128 -4.8459 -4.8459 -4.8451 -4.8451 -4.2081 -4.2081 -4.2044 -4.2044 -3.6764 -3.6764 -3.6711 -3.6711 -1.2965 -1.2965 -1.2950 -1.2950 -0.8440 -0.8440 -0.8410 -0.8410 -0.6254 -0.6254 -0.6236 -0.6236 -0.0319 -0.0319 -0.0284 -0.0284 4.9804 4.9804 4.9822 4.9822 5.4355 5.4355 5.4387 5.4387 8.7208 8.7208 8.7217 8.7217 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 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 = 0.1667 0.1667-0.0000 ( 4854 PWs) bands (ev): -21.9761 -21.9761 -21.6877 -21.6877 -21.6855 -21.6855 -21.4326 -21.4326 -16.2086 -16.2085 -15.9118 -15.9118 -15.8899 -15.8899 -15.5426 -15.5425 -7.4262 -7.4246 -7.4057 -7.4047 -7.3634 -7.3622 -6.9608 -6.9594 -6.3437 -6.3424 -5.4079 -5.4050 -5.2315 -5.2309 -4.3341 -4.3307 -4.3232 -4.3166 -4.0128 -4.0122 -3.9721 -3.9641 -3.7553 -3.7506 -1.4314 -1.4273 -1.3640 -1.3570 -1.1034 -1.1019 -0.9997 -0.9951 -0.3506 -0.3432 -0.3117 -0.3059 -0.2228 -0.2186 -0.1778 -0.1718 4.9083 4.9087 5.1573 5.1588 5.4798 5.4818 5.5990 5.6019 7.2063 7.2067 9.1483 9.1491 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 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 = 0.1667 0.1667 0.1692 ( 4837 PWs) bands (ev): -21.9357 -21.9356 -21.8276 -21.8276 -21.5545 -21.5544 -21.4642 -21.4642 -16.1675 -16.1674 -16.0563 -16.0562 -15.7332 -15.7331 -15.5968 -15.5966 -7.4324 -7.4300 -7.4180 -7.4160 -7.2693 -7.2664 -7.0836 -7.0807 -6.1639 -6.1599 -5.7832 -5.7784 -4.8748 -4.8708 -4.5289 -4.5240 -4.2477 -4.2443 -4.0956 -4.0900 -3.8759 -3.8743 -3.7661 -3.7629 -1.4113 -1.4042 -1.3579 -1.3491 -1.1203 -1.1157 -0.9987 -0.9933 -0.3926 -0.3880 -0.2887 -0.2835 -0.2142 -0.2123 -0.1901 -0.1847 5.0071 5.0077 5.1348 5.1366 5.4841 5.4847 5.5484 5.5508 7.4466 7.4470 8.1551 8.1553 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 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 = 0.1667 0.3333-0.0000 ( 4840 PWs) bands (ev): -21.8706 -21.8705 -21.6942 -21.6941 -21.6497 -21.6496 -21.5102 -21.5101 -16.2376 -16.2375 -16.0535 -16.0534 -15.7884 -15.7883 -15.5881 -15.5880 -7.5225 -7.5207 -7.4971 -7.4958 -7.2635 -7.2599 -6.9815 -6.9790 -6.1776 -6.1766 -5.6776 -5.6746 -5.1297 -5.1276 -4.6031 -4.5967 -4.3957 -4.3929 -4.1946 -4.1893 -3.7826 -3.7773 -3.6627 -3.6580 -1.3422 -1.3390 -1.1368 -1.1293 -1.0495 -1.0456 -0.7464 -0.7427 -0.5001 -0.4920 -0.4412 -0.4362 -0.1566 -0.1517 -0.0628 -0.0551 4.8457 4.8471 5.0946 5.0973 5.4581 5.4593 5.5659 5.5684 7.9292 7.9297 9.2592 9.2599 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 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 = 0.1667 0.3333 0.1692 ( 4846 PWs) bands (ev): -21.8422 -21.8422 -21.7687 -21.7686 -21.5845 -21.5845 -21.5294 -21.5294 -16.2010 -16.2009 -16.1136 -16.1136 -15.7245 -15.7244 -15.6291 -15.6289 -7.5138 -7.5119 -7.5004 -7.4987 -7.1999 -7.1974 -7.0602 -7.0582 -6.0718 -6.0689 -5.8336 -5.8300 -5.0189 -5.0157 -4.7937 -4.7893 -4.2635 -4.2598 -4.1102 -4.1056 -3.8127 -3.8106 -3.7050 -3.7019 -1.3223 -1.3174 -1.2426 -1.2349 -0.9442 -0.9396 -0.7861 -0.7809 -0.4490 -0.4466 -0.4363 -0.4296 -0.1506 -0.1473 -0.1095 -0.1042 4.9356 4.9363 5.0640 5.0661 5.4621 5.4629 5.5173 5.5194 8.1275 8.1284 8.6822 8.6838 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 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 = 0.1667-0.5000 0.0000 ( 4840 PWs) bands (ev): -21.7525 -21.7525 -21.7524 -21.7524 -21.5955 -21.5955 -21.5954 -21.5954 -16.1849 -16.1849 -16.1847 -16.1847 -15.6778 -15.6778 -15.6777 -15.6777 -7.5566 -7.5566 -7.5541 -7.5541 -7.0981 -7.0981 -7.0939 -7.0939 -5.9581 -5.9581 -5.9562 -5.9562 -4.8957 -4.8957 -4.8917 -4.8916 -4.3591 -4.3591 -4.3530 -4.3529 -3.6634 -3.6634 -3.6564 -3.6564 -1.1752 -1.1751 -1.1711 -1.1711 -0.8183 -0.8183 -0.8114 -0.8114 -0.5459 -0.5458 -0.5436 -0.5435 -0.0513 -0.0512 -0.0446 -0.0446 4.9758 4.9758 4.9788 4.9788 5.4803 5.4804 5.4851 5.4851 8.7188 8.7188 8.7201 8.7201 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 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 = 0.1667-0.5000 0.1692 ( 4850 PWs) bands (ev): -21.7512 -21.7512 -21.7512 -21.7512 -21.5969 -21.5969 -21.5968 -21.5968 -16.1816 -16.1816 -16.1815 -16.1815 -15.6812 -15.6812 -15.6811 -15.6811 -7.5498 -7.5498 -7.5479 -7.5479 -7.0954 -7.0954 -7.0931 -7.0931 -5.9583 -5.9583 -5.9572 -5.9572 -4.9899 -4.9899 -4.9867 -4.9867 -4.1949 -4.1948 -4.1896 -4.1896 -3.7408 -3.7408 -3.7358 -3.7358 -1.2089 -1.2089 -1.2059 -1.2059 -0.7758 -0.7758 -0.7725 -0.7725 -0.5253 -0.5253 -0.5228 -0.5228 -0.0758 -0.0758 -0.0720 -0.0719 5.0097 5.0097 5.0118 5.0118 5.4503 5.4503 5.4532 5.4532 8.8133 8.8133 8.8145 8.8145 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333-0.0000 ( 4822 PWs) bands (ev): -21.7912 -21.7912 -21.6614 -21.6614 -21.6542 -21.6542 -21.5552 -21.5551 -16.2133 -16.2131 -15.9657 -15.9657 -15.9346 -15.9346 -15.6863 -15.6861 -7.5231 -7.5201 -7.4007 -7.4006 -7.3460 -7.3446 -7.0491 -7.0468 -6.0327 -6.0319 -5.6678 -5.6658 -5.2999 -5.2995 -4.9113 -4.9058 -4.4208 -4.4193 -4.1564 -4.1545 -3.8910 -3.8855 -3.6722 -3.6674 -1.1456 -1.1414 -0.9976 -0.9906 -0.9633 -0.9611 -0.5068 -0.5056 -0.4987 -0.4918 -0.3047 -0.2957 -0.2031 -0.1978 -0.1113 -0.1063 5.0311 5.0317 5.0747 5.0766 5.4069 5.4083 5.5733 5.5763 8.3132 8.3133 9.5311 9.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.1692 ( 4839 PWs) bands (ev): -21.7714 -21.7713 -21.7204 -21.7203 -21.6031 -21.6030 -21.5674 -21.5674 -16.1760 -16.1759 -16.0787 -16.0786 -15.8217 -15.8216 -15.7240 -15.7238 -7.4987 -7.4958 -7.4489 -7.4470 -7.2517 -7.2505 -7.1142 -7.1121 -5.9552 -5.9529 -5.7715 -5.7688 -5.2561 -5.2533 -5.0747 -5.0703 -4.2636 -4.2606 -4.0425 -4.0371 -3.9499 -3.9486 -3.7526 -3.7492 -1.1407 -1.1355 -1.1033 -1.0967 -0.7923 -0.7881 -0.6036 -0.5971 -0.3867 -0.3779 -0.3042 -0.2973 -0.2225 -0.2187 -0.1725 -0.1666 5.0392 5.0407 5.0705 5.0727 5.4451 5.4458 5.5297 5.5323 8.5344 8.5354 9.0982 9.1009 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.0000 ( 4824 PWs) bands (ev): -21.7039 -21.7039 -21.7039 -21.7039 -21.6114 -21.6114 -21.6114 -21.6113 -16.1135 -16.1135 -16.1133 -16.1133 -15.8198 -15.8198 -15.8196 -15.8196 -7.4773 -7.4772 -7.4742 -7.4742 -7.1936 -7.1935 -7.1901 -7.1901 -5.8460 -5.8460 -5.8450 -5.8450 -5.1798 -5.1798 -5.1764 -5.1763 -4.3305 -4.3304 -4.3264 -4.3264 -3.7786 -3.7786 -3.7743 -3.7743 -1.0037 -1.0037 -0.9977 -0.9977 -0.7275 -0.7275 -0.7203 -0.7202 -0.3284 -0.3283 -0.3253 -0.3252 -0.1384 -0.1384 -0.1308 -0.1308 5.1346 5.1346 5.1379 5.1379 5.4487 5.4487 5.4521 5.4521 8.9581 8.9581 8.9592 8.9592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5000 0.1692 ( 4822 PWs) bands (ev): -21.7028 -21.7028 -21.7028 -21.7028 -21.6126 -21.6126 -21.6125 -21.6125 -16.1110 -16.1110 -16.1109 -16.1109 -15.8224 -15.8224 -15.8222 -15.8222 -7.4632 -7.4632 -7.4606 -7.4606 -7.1962 -7.1962 -7.1939 -7.1939 -5.8246 -5.8246 -5.8240 -5.8240 -5.2871 -5.2871 -5.2840 -5.2840 -4.1690 -4.1690 -4.1644 -4.1644 -3.8704 -3.8704 -3.8663 -3.8663 -0.9977 -0.9977 -0.9929 -0.9929 -0.6870 -0.6869 -0.6829 -0.6829 -0.3365 -0.3364 -0.3329 -0.3329 -0.1650 -0.1650 -0.1604 -0.1604 5.1343 5.1344 5.1367 5.1367 5.4471 5.4471 5.4496 5.4496 9.0906 9.0906 9.0918 9.0918 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 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 =-0.5000-0.5000 0.0000 ( 4840 PWs) bands (ev): -21.6578 -21.6578 -21.6577 -21.6577 -21.6411 -21.6411 -21.6411 -21.6411 -16.0048 -16.0048 -16.0047 -16.0047 -15.9637 -15.9637 -15.9637 -15.9637 -7.3639 -7.3639 -7.3638 -7.3638 -7.3096 -7.3096 -7.3095 -7.3095 -5.7741 -5.7741 -5.7741 -5.7741 -5.3216 -5.3216 -5.3216 -5.3216 -4.2990 -4.2990 -4.2989 -4.2989 -3.8659 -3.8659 -3.8658 -3.8658 -0.8192 -0.8192 -0.8191 -0.8191 -0.7636 -0.7636 -0.7635 -0.7635 -0.2234 -0.2234 -0.2233 -0.2233 -0.1864 -0.1864 -0.1864 -0.1864 5.3171 5.3171 5.3172 5.3172 5.3500 5.3500 5.3501 5.3501 9.2057 9.2057 9.2058 9.2058 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 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 =-0.5000-0.5000 0.1692 ( 4852 PWs) bands (ev): -21.6537 -21.6537 -21.6536 -21.6536 -21.6453 -21.6453 -21.6452 -21.6452 -15.9946 -15.9946 -15.9946 -15.9946 -15.9741 -15.9741 -15.9740 -15.9740 -7.3430 -7.3429 -7.3426 -7.3425 -7.3152 -7.3152 -7.3145 -7.3144 -5.7031 -5.7031 -5.7026 -5.7026 -5.4881 -5.4881 -5.4878 -5.4877 -4.1462 -4.1461 -4.1448 -4.1448 -3.9415 -3.9415 -3.9405 -3.9404 -0.7873 -0.7872 -0.7870 -0.7869 -0.7587 -0.7586 -0.7581 -0.7580 -0.2316 -0.2315 -0.2306 -0.2305 -0.2135 -0.2135 -0.2109 -0.2108 5.3221 5.3222 5.3228 5.3229 5.3388 5.3389 5.3390 5.3391 9.3991 9.3991 9.4031 9.4031 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 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 =-0.1667 0.1667 0.0000 ( 4854 PWs) bands (ev): -21.9761 -21.9761 -21.6876 -21.6876 -21.6856 -21.6856 -21.4326 -21.4326 -16.2086 -16.2085 -15.9118 -15.9118 -15.8898 -15.8898 -15.5426 -15.5425 -7.4261 -7.4246 -7.4058 -7.4047 -7.3634 -7.3622 -6.9608 -6.9594 -6.3437 -6.3425 -5.4079 -5.4050 -5.2314 -5.2308 -4.3341 -4.3307 -4.3233 -4.3167 -4.0127 -4.0121 -3.9721 -3.9642 -3.7553 -3.7505 -1.4314 -1.4273 -1.3640 -1.3570 -1.1034 -1.1019 -0.9997 -0.9950 -0.3506 -0.3432 -0.3117 -0.3059 -0.2228 -0.2186 -0.1778 -0.1718 4.9082 4.9086 5.1573 5.1588 5.4799 5.4818 5.5990 5.6019 7.2063 7.2067 9.1483 9.1491 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 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 =-0.1667 0.1667-0.1692 ( 4837 PWs) bands (ev): -21.9357 -21.9356 -21.8276 -21.8276 -21.5545 -21.5545 -21.4642 -21.4642 -16.1675 -16.1674 -16.0563 -16.0562 -15.7332 -15.7331 -15.5968 -15.5966 -7.4324 -7.4300 -7.4180 -7.4160 -7.2693 -7.2664 -7.0836 -7.0807 -6.1639 -6.1599 -5.7832 -5.7784 -4.8748 -4.8708 -4.5289 -4.5240 -4.2477 -4.2443 -4.0957 -4.0900 -3.8759 -3.8743 -3.7661 -3.7629 -1.4113 -1.4042 -1.3579 -1.3491 -1.1203 -1.1157 -0.9987 -0.9933 -0.3926 -0.3880 -0.2887 -0.2835 -0.2142 -0.2123 -0.1901 -0.1847 5.0071 5.0077 5.1348 5.1366 5.4841 5.4848 5.5485 5.5509 7.4465 7.4470 8.1551 8.1553 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 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 =-0.1667 0.3333-0.0000 ( 4840 PWs) bands (ev): -21.8706 -21.8705 -21.6942 -21.6941 -21.6497 -21.6496 -21.5102 -21.5101 -16.2376 -16.2375 -16.0535 -16.0534 -15.7884 -15.7883 -15.5881 -15.5880 -7.5225 -7.5207 -7.4971 -7.4958 -7.2635 -7.2599 -6.9815 -6.9789 -6.1776 -6.1766 -5.6776 -5.6746 -5.1297 -5.1275 -4.6031 -4.5967 -4.3957 -4.3929 -4.1946 -4.1893 -3.7826 -3.7773 -3.6627 -3.6580 -1.3422 -1.3391 -1.1368 -1.1293 -1.0494 -1.0455 -0.7464 -0.7427 -0.5001 -0.4920 -0.4412 -0.4362 -0.1566 -0.1517 -0.0628 -0.0551 4.8457 4.8470 5.0946 5.0972 5.4582 5.4594 5.5659 5.5684 7.9292 7.9297 9.2592 9.2599 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 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 =-0.1667 0.3333-0.1692 ( 4846 PWs) bands (ev): -21.8422 -21.8422 -21.7687 -21.7686 -21.5845 -21.5845 -21.5294 -21.5294 -16.2010 -16.2009 -16.1136 -16.1136 -15.7245 -15.7244 -15.6291 -15.6289 -7.5138 -7.5119 -7.5004 -7.4987 -7.1999 -7.1974 -7.0602 -7.0582 -6.0718 -6.0689 -5.8336 -5.8300 -5.0189 -5.0157 -4.7937 -4.7893 -4.2635 -4.2598 -4.1102 -4.1056 -3.8127 -3.8106 -3.7050 -3.7019 -1.3223 -1.3175 -1.2426 -1.2349 -0.9442 -0.9396 -0.7861 -0.7809 -0.4490 -0.4466 -0.4363 -0.4296 -0.1506 -0.1473 -0.1095 -0.1042 4.9355 4.9363 5.0640 5.0661 5.4622 5.4630 5.5173 5.5195 8.1275 8.1284 8.6822 8.6838 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333 0.0000 ( 4822 PWs) bands (ev): -21.7912 -21.7912 -21.6613 -21.6613 -21.6543 -21.6543 -21.5552 -21.5551 -16.2133 -16.2131 -15.9658 -15.9658 -15.9346 -15.9346 -15.6863 -15.6861 -7.5231 -7.5200 -7.4006 -7.4006 -7.3461 -7.3447 -7.0490 -7.0468 -6.0328 -6.0319 -5.6678 -5.6658 -5.2998 -5.2994 -4.9113 -4.9059 -4.4208 -4.4193 -4.1563 -4.1544 -3.8910 -3.8855 -3.6722 -3.6674 -1.1457 -1.1415 -0.9976 -0.9906 -0.9633 -0.9610 -0.5068 -0.5056 -0.4987 -0.4918 -0.3048 -0.2957 -0.2032 -0.1978 -0.1113 -0.1063 5.0311 5.0317 5.0747 5.0766 5.4069 5.4084 5.5733 5.5763 8.3132 8.3133 9.5311 9.5319 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.1692 ( 4839 PWs) bands (ev): -21.7714 -21.7713 -21.7204 -21.7203 -21.6031 -21.6030 -21.5674 -21.5674 -16.1760 -16.1759 -16.0787 -16.0786 -15.8217 -15.8216 -15.7240 -15.7238 -7.4986 -7.4958 -7.4489 -7.4470 -7.2518 -7.2505 -7.1142 -7.1121 -5.9552 -5.9529 -5.7715 -5.7688 -5.2561 -5.2532 -5.0747 -5.0703 -4.2636 -4.2606 -4.0425 -4.0371 -3.9499 -3.9486 -3.7526 -3.7492 -1.1407 -1.1355 -1.1033 -1.0967 -0.7923 -0.7880 -0.6035 -0.5971 -0.3867 -0.3779 -0.3043 -0.2974 -0.2225 -0.2187 -0.1725 -0.1666 5.0392 5.0407 5.0705 5.0726 5.4451 5.4458 5.5298 5.5323 8.5344 8.5354 9.0982 9.1009 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 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 1.6473 ev ! total energy = -268.04658990 Ry Harris-Foulkes estimate = -268.04658990 Ry estimated scf accuracy < 5.0E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -146.12091554 Ry hartree contribution = 96.93565965 Ry xc contribution = -64.72153097 Ry ewald contribution = -154.13980304 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file H2O2.save init_run : 3.60s CPU 1.90s WALL ( 1 calls) electrons : 160.14s CPU 84.59s WALL ( 1 calls) Called by init_run: wfcinit : 3.11s CPU 1.61s WALL ( 1 calls) potinit : 0.29s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 143.34s CPU 75.65s WALL ( 15 calls) sum_band : 16.00s CPU 8.50s WALL ( 15 calls) v_of_rho : 0.30s CPU 0.15s WALL ( 16 calls) v_h : 0.15s CPU 0.07s WALL ( 16 calls) v_xc : 0.15s CPU 0.08s WALL ( 16 calls) newd : 0.34s CPU 0.18s WALL ( 16 calls) mix_rho : 0.10s CPU 0.06s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.25s CPU 0.15s WALL ( 806 calls) cegterg : 141.40s CPU 74.66s WALL ( 390 calls) Called by sum_band: sum_band:bec : 1.04s CPU 0.49s WALL ( 390 calls) addusdens : 0.22s CPU 0.11s WALL ( 15 calls) Called by *egterg: h_psi : 78.05s CPU 41.74s WALL ( 1649 calls) s_psi : 5.10s CPU 2.64s WALL ( 1649 calls) g_psi : 0.22s CPU 0.09s WALL ( 1233 calls) cdiaghg : 43.20s CPU 22.44s WALL ( 1623 calls) cegterg:over : 6.79s CPU 3.50s WALL ( 1233 calls) cegterg:upda : 4.62s CPU 2.44s WALL ( 1233 calls) cegterg:last : 1.84s CPU 1.03s WALL ( 420 calls) cdiaghg:chol : 2.33s CPU 1.26s WALL ( 1623 calls) cdiaghg:inve : 1.55s CPU 0.80s WALL ( 1623 calls) cdiaghg:para : 2.53s CPU 1.41s WALL ( 3246 calls) Called by h_psi: h_psi:vloc : 68.05s CPU 36.52s WALL ( 1649 calls) h_psi:vnl : 9.62s CPU 5.06s WALL ( 1649 calls) add_vuspsi : 4.61s CPU 2.40s WALL ( 1649 calls) General routines calbec : 6.74s CPU 3.54s WALL ( 2039 calls) fft : 0.35s CPU 0.18s WALL ( 480 calls) ffts : 0.06s CPU 0.04s WALL ( 124 calls) fftw : 74.86s CPU 40.39s WALL ( 362592 calls) interpolate : 0.15s CPU 0.08s WALL ( 124 calls) Parallel routines fft_scatter : 36.66s CPU 19.48s WALL ( 363196 calls) PWSCF : 2m46.29s CPU 1m30.11s WALL This run was terminated on: 4: 1:35 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=