Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 5:12 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 30 8 2916 1274 190 Max 53 31 9 2923 1305 199 Sum 1877 1089 303 105063 46427 6937 bravais-lattice index = 14 lattice parameter (alat) = 8.5312 a.u. unit-cell volume = 1065.7296 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 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)= 8.531162 celldm(2)= 1.000000 celldm(3)= 1.716537 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.011888 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.011888 0.999929 0.000000 ) a(3) = ( 0.000000 0.000000 1.716537 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.011889 -0.000000 ) b(2) = ( 0.000000 1.000071 -0.000000 ) b(3) = ( 0.000000 0.000000 0.582568 ) 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) Rb 9.00 85.46780 Rb( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [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 ) ( 0.8582684 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8582684 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E 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 = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.1941895), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000141 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000141 0.1941895), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000283 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000283 0.1941895), wk = 0.0533333 k( 7) = ( 0.2000000 0.0023778 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0023778 0.1941895), wk = 0.0533333 k( 9) = ( 0.2000000 0.2023919 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2023919 0.1941895), wk = 0.0533333 k( 11) = ( 0.2000000 0.4024060 -0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4024060 0.1941895), wk = 0.0533333 k( 13) = ( 0.2000000 -0.3976505 0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.3976505 0.1941895), wk = 0.0533333 k( 15) = ( 0.2000000 -0.1976364 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.1976364 0.1941895), wk = 0.0533333 k( 17) = ( 0.4000000 0.0047555 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0047555 0.1941895), wk = 0.0533333 k( 19) = ( 0.4000000 0.2047697 -0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2047697 0.1941895), wk = 0.0533333 k( 21) = ( 0.4000000 0.4047838 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4047838 0.1941895), wk = 0.0533333 k( 23) = ( 0.4000000 -0.3952727 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.3952727 0.1941895), wk = 0.0533333 k( 25) = ( 0.4000000 -0.1952586 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.1952586 0.1941895), wk = 0.0533333 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0133333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0266667 k( 3) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0266667 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0533333 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0266667 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0533333 k( 7) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0266667 k( 8) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0533333 k( 9) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0266667 k( 10) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0533333 k( 11) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0266667 k( 12) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0533333 k( 13) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0266667 k( 14) = ( 0.2000000 -0.4000000 0.3333333), wk = 0.0533333 k( 15) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 16) = ( 0.2000000 -0.2000000 0.3333333), wk = 0.0533333 k( 17) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0266667 k( 18) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0533333 k( 19) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0266667 k( 20) = ( 0.4000000 0.2000000 0.3333333), wk = 0.0533333 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0266667 k( 22) = ( 0.4000000 0.4000000 0.3333333), wk = 0.0533333 k( 23) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0266667 k( 24) = ( 0.4000000 -0.4000000 0.3333333), wk = 0.0533333 k( 25) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0266667 k( 26) = ( 0.4000000 -0.2000000 0.3333333), wk = 0.0533333 Dense grid: 105063 G-vectors FFT dimensions: ( 50, 50, 90) Smooth grid: 46427 G-vectors FFT dimensions: ( 40, 40, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.33 Mb ( 322, 68) NL pseudopotentials 0.47 Mb ( 161, 192) Each V/rho on FFT grid 0.11 Mb ( 7500) Each G-vector array 0.02 Mb ( 2918) G-vector shells 0.01 Mb ( 1351) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.34 Mb ( 322, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.40 Mb ( 192, 2, 68) Arrays for rho mixing 0.92 Mb ( 7500, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 55.95428, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 4.4 secs per-process dynamical memory: 57.9 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 9.9 secs total energy = -315.93241754 Ry Harris-Foulkes estimate = -317.43150425 Ry estimated scf accuracy < 1.95726806 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.8 secs total energy = -316.20003414 Ry Harris-Foulkes estimate = -318.01901932 Ry estimated scf accuracy < 4.26615914 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-03, avg # of iterations = 3.5 total cpu time spent up to now is 20.8 secs total energy = -317.01714198 Ry Harris-Foulkes estimate = -317.02302052 Ry estimated scf accuracy < 0.01811026 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-05, avg # of iterations = 4.8 total cpu time spent up to now is 26.5 secs total energy = -317.02332720 Ry Harris-Foulkes estimate = -317.02400020 Ry estimated scf accuracy < 0.00151669 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.71E-06, avg # of iterations = 5.5 total cpu time spent up to now is 32.6 secs total energy = -317.02371729 Ry Harris-Foulkes estimate = -317.02375909 Ry estimated scf accuracy < 0.00007739 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-07, avg # of iterations = 3.6 total cpu time spent up to now is 37.6 secs total energy = -317.02373741 Ry Harris-Foulkes estimate = -317.02374131 Ry estimated scf accuracy < 0.00000873 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.1 total cpu time spent up to now is 42.6 secs total energy = -317.02373843 Ry Harris-Foulkes estimate = -317.02374253 Ry estimated scf accuracy < 0.00001099 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 1.0 total cpu time spent up to now is 45.9 secs total energy = -317.02373978 Ry Harris-Foulkes estimate = -317.02373987 Ry estimated scf accuracy < 0.00000041 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 4.1 total cpu time spent up to now is 51.7 secs total energy = -317.02374053 Ry Harris-Foulkes estimate = -317.02374088 Ry estimated scf accuracy < 0.00000149 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 1.0 total cpu time spent up to now is 55.0 secs total energy = -317.02374044 Ry Harris-Foulkes estimate = -317.02374059 Ry estimated scf accuracy < 0.00000044 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.36E-10, avg # of iterations = 3.0 total cpu time spent up to now is 59.4 secs total energy = -317.02374058 Ry Harris-Foulkes estimate = -317.02374058 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.61E-11, avg # of iterations = 3.0 total cpu time spent up to now is 63.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5851 PWs) bands (ev): -21.0917 -21.0917 -21.0313 -21.0313 -18.2598 -18.2598 -18.2474 -18.2474 -14.7286 -14.7286 -14.7275 -14.7275 -8.2922 -8.2922 -8.2474 -8.2474 -5.8152 -5.8152 -5.7283 -5.7283 -5.0560 -5.0560 -4.9167 -4.9167 -4.8276 -4.8276 -4.7914 -4.7914 -2.9710 -2.9710 -2.9257 -2.9257 -2.9232 -2.9232 -2.5773 -2.5773 -2.2992 -2.2992 -1.5434 -1.5434 1.7030 1.7030 1.8518 1.8518 1.9029 1.9029 1.9344 1.9344 2.1425 2.1425 2.2603 2.2603 4.4359 4.4359 4.8030 4.8030 8.0755 8.0755 9.3129 9.3129 9.4370 9.4370 9.5415 9.5415 9.8452 9.8452 10.4157 10.4157 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 0.1942 ( 5814 PWs) bands (ev): -21.0768 -21.0768 -21.0466 -21.0466 -18.2565 -18.2565 -18.2503 -18.2503 -14.7283 -14.7283 -14.7277 -14.7277 -8.2801 -8.2801 -8.2577 -8.2577 -5.7859 -5.7859 -5.7424 -5.7424 -5.0099 -5.0099 -4.9032 -4.9032 -4.8729 -4.8729 -4.8500 -4.8500 -2.9559 -2.9559 -2.9338 -2.9338 -2.8466 -2.8466 -2.6853 -2.6853 -2.0938 -2.0938 -1.7306 -1.7306 1.7590 1.7590 1.8579 1.8579 1.9146 1.9146 1.9848 1.9848 2.1002 2.1002 2.1880 2.1880 4.5219 4.5219 4.7045 4.7045 8.4004 8.4004 9.0295 9.0295 9.4582 9.4582 9.5113 9.5113 9.9715 9.9715 10.2526 10.2526 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 0.2000-0.0000 ( 5799 PWs) bands (ev): -21.0848 -21.0848 -21.0289 -21.0289 -18.2449 -18.2449 -18.2327 -18.2327 -14.7595 -14.7595 -14.7502 -14.7502 -8.3971 -8.3971 -8.3544 -8.3544 -5.8392 -5.8392 -5.7476 -5.7476 -5.0826 -5.0826 -4.9600 -4.9600 -4.8671 -4.8671 -4.7872 -4.7872 -2.9805 -2.9805 -2.8770 -2.8770 -2.4924 -2.4924 -2.3867 -2.3867 -2.1536 -2.1536 -1.5716 -1.5716 1.6099 1.6099 1.7385 1.7385 1.8949 1.8949 2.0441 2.0441 2.1790 2.1790 2.2473 2.2473 4.3879 4.3879 4.6574 4.6574 8.1171 8.1171 8.7219 8.7219 9.0740 9.0740 9.2771 9.2771 9.9806 9.9806 10.6433 10.6433 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 0.2000 0.1942 ( 5799 PWs) bands (ev): -21.0710 -21.0710 -21.0430 -21.0430 -18.2417 -18.2417 -18.2356 -18.2356 -14.7571 -14.7571 -14.7525 -14.7525 -8.3856 -8.3856 -8.3643 -8.3643 -5.8146 -5.8146 -5.7570 -5.7570 -5.0370 -5.0370 -4.9636 -4.9636 -4.8753 -4.8753 -4.8577 -4.8577 -2.9489 -2.9489 -2.8901 -2.8901 -2.4784 -2.4784 -2.4288 -2.4288 -2.0024 -2.0024 -1.7187 -1.7187 1.6528 1.6528 1.7189 1.7189 1.9335 1.9335 2.0079 2.0079 2.1894 2.1894 2.2266 2.2266 4.4427 4.4427 4.5771 4.5771 8.3372 8.3372 8.6512 8.6512 9.0985 9.0985 9.2121 9.2121 10.1189 10.1189 10.4985 10.4985 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 0.4000-0.0000 ( 5794 PWs) bands (ev): -21.0736 -21.0736 -21.0249 -21.0249 -18.2281 -18.2281 -18.2008 -18.2008 -14.8064 -14.8064 -14.7917 -14.7917 -8.5629 -8.5629 -8.4987 -8.4987 -5.8976 -5.8976 -5.7634 -5.7634 -5.1653 -5.1653 -5.0034 -5.0034 -4.8943 -4.8943 -4.7642 -4.7642 -3.0113 -3.0113 -2.7906 -2.7906 -1.9696 -1.9696 -1.9269 -1.9269 -1.8794 -1.8794 -1.6310 -1.6310 1.5464 1.5464 1.7671 1.7671 1.7835 1.7835 2.0699 2.0699 2.0830 2.0830 2.3544 2.3544 4.3379 4.3379 4.4156 4.4156 7.4433 7.4433 7.8670 7.8670 8.9937 8.9937 9.1273 9.1273 10.5811 10.5811 11.0349 11.0350 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 0.4000 0.1942 ( 5809 PWs) bands (ev): -21.0615 -21.0615 -21.0372 -21.0372 -18.2212 -18.2212 -18.2076 -18.2076 -14.8026 -14.8026 -14.7953 -14.7953 -8.5466 -8.5466 -8.5145 -8.5145 -5.8568 -5.8568 -5.7861 -5.7861 -5.1002 -5.1002 -5.0041 -5.0041 -4.9075 -4.9075 -4.8579 -4.8579 -2.9509 -2.9509 -2.8404 -2.8404 -1.9600 -1.9600 -1.9218 -1.9218 -1.8288 -1.8288 -1.6964 -1.6964 1.5997 1.5997 1.6981 1.6981 1.8639 1.8639 1.9798 1.9798 2.1763 2.1763 2.2990 2.2990 4.3313 4.3313 4.3701 4.3701 7.5693 7.5693 7.7808 7.7808 9.0640 9.0640 9.1223 9.1223 10.7972 10.7972 11.1541 11.1541 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 = 0.2000 0.0024-0.0000 ( 5799 PWs) bands (ev): -21.0848 -21.0848 -21.0289 -21.0289 -18.2449 -18.2449 -18.2328 -18.2328 -14.7594 -14.7594 -14.7502 -14.7502 -8.3971 -8.3971 -8.3544 -8.3544 -5.8392 -5.8392 -5.7476 -5.7476 -5.0826 -5.0826 -4.9600 -4.9600 -4.8671 -4.8671 -4.7872 -4.7872 -2.9806 -2.9806 -2.8771 -2.8771 -2.4923 -2.4923 -2.3866 -2.3866 -2.1536 -2.1536 -1.5716 -1.5716 1.6100 1.6100 1.7384 1.7384 1.8949 1.8949 2.0441 2.0441 2.1790 2.1790 2.2473 2.2473 4.3879 4.3879 4.6573 4.6573 8.1171 8.1171 8.7220 8.7220 9.0740 9.0740 9.2770 9.2770 9.9805 9.9805 10.6433 10.6433 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 = 0.2000 0.0024 0.1942 ( 5799 PWs) bands (ev): -21.0710 -21.0710 -21.0430 -21.0430 -18.2417 -18.2417 -18.2356 -18.2356 -14.7571 -14.7571 -14.7525 -14.7525 -8.3856 -8.3856 -8.3643 -8.3643 -5.8146 -5.8146 -5.7570 -5.7570 -5.0370 -5.0370 -4.9636 -4.9636 -4.8753 -4.8753 -4.8577 -4.8577 -2.9490 -2.9490 -2.8902 -2.8902 -2.4784 -2.4784 -2.4287 -2.4287 -2.0024 -2.0024 -1.7187 -1.7187 1.6528 1.6528 1.7188 1.7188 1.9335 1.9335 2.0079 2.0079 2.1894 2.1894 2.2266 2.2266 4.4427 4.4427 4.5770 4.5770 8.3372 8.3372 8.6513 8.6513 9.0985 9.0985 9.2120 9.2120 10.1189 10.1189 10.4985 10.4985 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 = 0.2000 0.2024-0.0000 ( 5787 PWs) bands (ev): -21.0779 -21.0779 -21.0264 -21.0264 -18.2286 -18.2286 -18.2197 -18.2197 -14.7888 -14.7888 -14.7727 -14.7727 -8.4797 -8.4797 -8.4712 -8.4712 -5.8725 -5.8725 -5.7605 -5.7605 -5.1000 -5.1000 -4.9970 -4.9970 -4.9272 -4.9272 -4.7792 -4.7792 -2.8430 -2.8430 -2.7720 -2.7720 -2.2445 -2.2445 -2.1898 -2.1898 -2.0549 -2.0549 -1.5686 -1.5686 1.3928 1.3928 1.6070 1.6070 1.8778 1.8778 2.0058 2.0058 2.2789 2.2789 2.4584 2.4584 4.3474 4.3474 4.5142 4.5142 8.2159 8.2159 8.6254 8.6254 8.7015 8.7015 8.7412 8.7412 9.9084 9.9084 11.2164 11.2169 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 = 0.2000 0.2024 0.1942 ( 5809 PWs) bands (ev): -21.0652 -21.0652 -21.0394 -21.0394 -18.2263 -18.2263 -18.2219 -18.2219 -14.7847 -14.7847 -14.7767 -14.7767 -8.4774 -8.4774 -8.4731 -8.4731 -5.8515 -5.8515 -5.7636 -5.7636 -5.0586 -5.0586 -5.0285 -5.0285 -4.8877 -4.8877 -4.8600 -4.8600 -2.8314 -2.8314 -2.7707 -2.7707 -2.2368 -2.2368 -2.1976 -2.1976 -1.9485 -1.9485 -1.7064 -1.7064 1.4489 1.4489 1.5512 1.5512 1.9188 1.9188 1.9752 1.9752 2.3382 2.3382 2.4257 2.4257 4.3720 4.3720 4.4541 4.4541 8.3534 8.3534 8.5583 8.5583 8.7221 8.7221 8.7581 8.7581 10.1545 10.1545 10.8030 10.8030 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 = 0.2000 0.4024-0.0000 ( 5796 PWs) bands (ev): -21.0683 -21.0683 -21.0225 -21.0225 -18.2088 -18.2088 -18.1861 -18.1861 -14.8275 -14.8275 -14.8189 -14.8189 -8.6663 -8.6663 -8.6378 -8.6378 -5.9218 -5.9218 -5.7520 -5.7520 -5.1679 -5.1679 -4.9954 -4.9954 -4.9617 -4.9617 -4.7496 -4.7496 -2.7368 -2.7368 -2.5770 -2.5770 -1.9498 -1.9498 -1.8741 -1.8741 -1.8366 -1.8366 -1.5655 -1.5655 1.3678 1.3678 1.7085 1.7085 1.7880 1.7880 2.0466 2.0466 2.3121 2.3121 2.4769 2.4769 4.2502 4.2502 4.3267 4.3267 7.4755 7.4755 7.7237 7.7237 8.4714 8.4714 8.5337 8.5337 10.0496 10.0496 11.3790 11.3790 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 = 0.2000 0.4024 0.1942 ( 5794 PWs) bands (ev): -21.0569 -21.0569 -21.0341 -21.0341 -18.2031 -18.2031 -18.1918 -18.1918 -14.8253 -14.8253 -14.8210 -14.8210 -8.6593 -8.6593 -8.6450 -8.6450 -5.8774 -5.8774 -5.7776 -5.7776 -5.1016 -5.1016 -5.0314 -5.0314 -4.9230 -4.9230 -4.8551 -4.8551 -2.6970 -2.6970 -2.6122 -2.6122 -1.8953 -1.8953 -1.8624 -1.8624 -1.8178 -1.8178 -1.6594 -1.6594 1.4446 1.4446 1.5927 1.5927 1.8923 1.8923 1.9983 1.9983 2.3578 2.3578 2.4397 2.4397 4.2482 4.2482 4.2846 4.2846 7.5503 7.5503 7.6752 7.6752 8.5021 8.5021 8.5345 8.5345 10.4571 10.4571 11.2659 11.2659 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 = 0.2000-0.3977 0.0000 ( 5789 PWs) bands (ev): -21.0693 -21.0693 -21.0225 -21.0225 -18.2075 -18.2075 -18.1843 -18.1843 -14.8305 -14.8305 -14.8156 -14.8156 -8.6837 -8.6837 -8.6557 -8.6557 -5.9153 -5.9153 -5.7375 -5.7375 -5.1693 -5.1693 -4.9678 -4.9678 -4.9533 -4.9533 -4.7452 -4.7452 -2.6673 -2.6673 -2.5367 -2.5367 -2.0044 -2.0044 -1.9438 -1.9438 -1.8963 -1.8963 -1.5799 -1.5799 1.5757 1.5757 1.8087 1.8087 1.8697 1.8697 1.9954 1.9954 2.2411 2.2411 2.3379 2.3379 4.2229 4.2229 4.3486 4.3486 7.4185 7.4185 7.6706 7.6706 8.3500 8.3500 8.4952 8.4952 10.0640 10.0640 11.2714 11.2714 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 = 0.2000-0.3977 0.1942 ( 5801 PWs) bands (ev): -21.0577 -21.0577 -21.0343 -21.0343 -18.2017 -18.2017 -18.1901 -18.1901 -14.8268 -14.8268 -14.8193 -14.8193 -8.6762 -8.6762 -8.6623 -8.6623 -5.8642 -5.8642 -5.7745 -5.7745 -5.0963 -5.0963 -4.9897 -4.9897 -4.9390 -4.9390 -4.8475 -4.8475 -2.6298 -2.6298 -2.5647 -2.5647 -1.9975 -1.9975 -1.9701 -1.9701 -1.8034 -1.8034 -1.6524 -1.6524 1.6327 1.6327 1.7426 1.7426 1.9119 1.9119 1.9692 1.9692 2.2643 2.2643 2.3142 2.3142 4.2354 4.2354 4.2972 4.2972 7.5023 7.5023 7.6309 7.6309 8.3867 8.3867 8.4612 8.4612 10.4556 10.4556 11.2386 11.2386 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 = 0.2000-0.1976-0.0000 ( 5801 PWs) bands (ev): -21.0795 -21.0795 -21.0265 -21.0265 -18.2305 -18.2305 -18.2130 -18.2130 -14.7893 -14.7893 -14.7716 -14.7716 -8.5345 -8.5345 -8.4814 -8.4814 -5.8515 -5.8515 -5.7405 -5.7405 -5.0876 -5.0876 -4.9525 -4.9525 -4.9155 -4.9155 -4.7697 -4.7697 -2.6798 -2.6798 -2.6473 -2.6473 -2.5407 -2.5407 -2.2840 -2.2840 -2.0790 -2.0790 -1.5780 -1.5780 1.6725 1.6725 1.7973 1.7973 1.8764 1.8764 2.0627 2.0627 2.0860 2.0860 2.3288 2.3288 4.2832 4.2832 4.5586 4.5586 8.0046 8.0046 8.4528 8.4528 8.6506 8.6506 8.7074 8.7074 9.7936 9.7936 10.8341 10.8341 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 = 0.2000-0.1976 0.1942 ( 5808 PWs) bands (ev): -21.0664 -21.0664 -21.0399 -21.0399 -18.2260 -18.2260 -18.2173 -18.2173 -14.7849 -14.7849 -14.7760 -14.7760 -8.5202 -8.5202 -8.4937 -8.4937 -5.8191 -5.8191 -5.7636 -5.7636 -5.0357 -5.0357 -4.9617 -4.9617 -4.9100 -4.9100 -4.8443 -4.8443 -2.6706 -2.6706 -2.6541 -2.6541 -2.4941 -2.4941 -2.3819 -2.3819 -1.9212 -1.9212 -1.6870 -1.6870 1.7066 1.7066 1.7688 1.7688 1.8975 1.8975 1.9848 1.9848 2.1785 2.1785 2.2907 2.2907 4.3392 4.3392 4.4769 4.4769 8.1880 8.1880 8.5033 8.5033 8.5259 8.5259 8.6468 8.6468 10.0832 10.0832 10.6773 10.6773 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 = 0.4000 0.0048-0.0000 ( 5794 PWs) bands (ev): -21.0736 -21.0736 -21.0249 -21.0249 -18.2281 -18.2281 -18.2008 -18.2008 -14.8063 -14.8063 -14.7917 -14.7917 -8.5629 -8.5629 -8.4987 -8.4987 -5.8976 -5.8976 -5.7634 -5.7634 -5.1653 -5.1653 -5.0034 -5.0034 -4.8943 -4.8943 -4.7642 -4.7642 -3.0114 -3.0114 -2.7907 -2.7907 -1.9695 -1.9695 -1.9268 -1.9268 -1.8793 -1.8793 -1.6310 -1.6310 1.5463 1.5463 1.7671 1.7671 1.7834 1.7834 2.0699 2.0699 2.0830 2.0830 2.3544 2.3544 4.3379 4.3379 4.4155 4.4155 7.4434 7.4434 7.8671 7.8671 8.9936 8.9936 9.1272 9.1272 10.5811 10.5811 11.0350 11.0352 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 = 0.4000 0.0048 0.1942 ( 5809 PWs) bands (ev): -21.0615 -21.0615 -21.0372 -21.0372 -18.2212 -18.2212 -18.2076 -18.2076 -14.8026 -14.8026 -14.7952 -14.7952 -8.5466 -8.5466 -8.5145 -8.5145 -5.8568 -5.8568 -5.7861 -5.7861 -5.1002 -5.1002 -5.0041 -5.0041 -4.9075 -4.9075 -4.8579 -4.8579 -2.9510 -2.9510 -2.8405 -2.8405 -1.9599 -1.9599 -1.9217 -1.9217 -1.8288 -1.8288 -1.6964 -1.6964 1.5996 1.5996 1.6980 1.6980 1.8639 1.8639 1.9798 1.9798 2.1764 2.1764 2.2991 2.2991 4.3313 4.3313 4.3701 4.3701 7.5693 7.5693 7.7808 7.7808 9.0639 9.0639 9.1222 9.1222 10.7972 10.7972 11.1541 11.1542 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 = 0.4000 0.2048-0.0000 ( 5796 PWs) bands (ev): -21.0683 -21.0683 -21.0225 -21.0225 -18.2088 -18.2088 -18.1861 -18.1861 -14.8275 -14.8275 -14.8189 -14.8189 -8.6663 -8.6663 -8.6378 -8.6378 -5.9218 -5.9218 -5.7520 -5.7520 -5.1679 -5.1679 -4.9954 -4.9954 -4.9617 -4.9617 -4.7496 -4.7496 -2.7369 -2.7369 -2.5771 -2.5771 -1.9498 -1.9498 -1.8740 -1.8740 -1.8365 -1.8365 -1.5655 -1.5655 1.3678 1.3678 1.7085 1.7085 1.7880 1.7880 2.0466 2.0466 2.3121 2.3121 2.4769 2.4769 4.2502 4.2502 4.3267 4.3267 7.4755 7.4755 7.7238 7.7238 8.4713 8.4713 8.5336 8.5336 10.0496 10.0496 11.3790 11.3790 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 = 0.4000 0.2048 0.1942 ( 5794 PWs) bands (ev): -21.0569 -21.0569 -21.0341 -21.0341 -18.2032 -18.2032 -18.1918 -18.1918 -14.8253 -14.8253 -14.8210 -14.8210 -8.6593 -8.6593 -8.6450 -8.6450 -5.8774 -5.8774 -5.7776 -5.7776 -5.1016 -5.1016 -5.0314 -5.0314 -4.9230 -4.9230 -4.8551 -4.8551 -2.6971 -2.6971 -2.6122 -2.6122 -1.8953 -1.8953 -1.8624 -1.8624 -1.8178 -1.8178 -1.6594 -1.6594 1.4445 1.4445 1.5927 1.5927 1.8924 1.8924 1.9983 1.9983 2.3578 2.3578 2.4397 2.4397 4.2482 4.2482 4.2846 4.2846 7.5504 7.5504 7.6753 7.6753 8.5021 8.5021 8.5344 8.5344 10.4571 10.4571 11.2660 11.2660 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 = 0.4000 0.4048-0.0000 ( 5775 PWs) bands (ev): -21.0608 -21.0608 -21.0187 -21.0187 -18.1758 -18.1758 -18.1599 -18.1599 -14.8721 -14.8721 -14.8542 -14.8542 -8.8575 -8.8575 -8.8308 -8.8308 -5.9742 -5.9742 -5.7172 -5.7172 -5.2142 -5.2142 -5.0279 -5.0279 -4.9425 -4.9425 -4.7174 -4.7174 -2.2995 -2.2995 -2.2166 -2.2166 -2.0029 -2.0029 -1.8694 -1.8694 -1.6929 -1.6929 -1.4740 -1.4740 1.4311 1.4311 1.8264 1.8264 1.8887 1.8887 1.9528 1.9528 2.4590 2.4590 2.4768 2.4768 4.0741 4.0741 4.2497 4.2497 7.3411 7.3411 7.4381 7.4381 7.5033 7.5033 7.6248 7.6248 9.6183 9.6183 11.7518 11.7523 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 = 0.4000 0.4048 0.1942 ( 5812 PWs) bands (ev): -21.0503 -21.0503 -21.0293 -21.0293 -18.1719 -18.1719 -18.1639 -18.1639 -14.8676 -14.8676 -14.8587 -14.8587 -8.8517 -8.8517 -8.8383 -8.8383 -5.9016 -5.9016 -5.7678 -5.7678 -5.1220 -5.1220 -5.0232 -5.0232 -4.9473 -4.9473 -4.8602 -4.8602 -2.2848 -2.2848 -2.2343 -2.2343 -1.8870 -1.8870 -1.8170 -1.8170 -1.7197 -1.7197 -1.6051 -1.6051 1.5295 1.5295 1.7151 1.7151 1.9242 1.9242 1.9451 1.9451 2.4642 2.4642 2.4746 2.4746 4.1018 4.1018 4.1869 4.1869 7.3686 7.3686 7.4185 7.4185 7.5435 7.5435 7.6050 7.6050 10.1248 10.1248 11.2115 11.2115 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 = 0.4000-0.3953 0.0000 ( 5798 PWs) bands (ev): -21.0614 -21.0614 -21.0187 -21.0187 -18.1752 -18.1752 -18.1586 -18.1586 -14.8778 -14.8778 -14.8483 -14.8483 -8.8657 -8.8657 -8.8418 -8.8418 -5.9723 -5.9723 -5.7082 -5.7082 -5.2173 -5.2173 -5.0232 -5.0232 -4.9245 -4.9245 -4.7156 -4.7156 -2.2078 -2.2078 -2.1525 -2.1525 -2.0315 -2.0315 -1.9853 -1.9853 -1.7523 -1.7523 -1.4768 -1.4768 1.5678 1.5678 1.8800 1.8800 1.9083 1.9083 1.9513 1.9513 2.3405 2.3405 2.4683 2.4683 4.0670 4.0670 4.2523 4.2523 7.3226 7.3226 7.3458 7.3458 7.4657 7.4657 7.6319 7.6319 9.6329 9.6329 11.6730 11.6732 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 = 0.4000-0.3953 0.1942 ( 5781 PWs) bands (ev): -21.0508 -21.0508 -21.0295 -21.0295 -18.1710 -18.1710 -18.1627 -18.1627 -14.8705 -14.8705 -14.8557 -14.8557 -8.8601 -8.8601 -8.8482 -8.8482 -5.8968 -5.8968 -5.7645 -5.7645 -5.1222 -5.1222 -4.9950 -4.9950 -4.9581 -4.9581 -4.8583 -4.8583 -2.1936 -2.1936 -2.1660 -2.1660 -1.9721 -1.9721 -1.9036 -1.9036 -1.7603 -1.7603 -1.5917 -1.5917 1.6515 1.6515 1.8083 1.8083 1.9074 1.9074 1.9277 1.9277 2.3829 2.3829 2.4454 2.4454 4.0976 4.0976 4.1877 4.1877 7.3612 7.3612 7.4212 7.4212 7.4403 7.4403 7.5718 7.5718 10.1262 10.1262 11.1672 11.1672 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 = 0.4000-0.1953-0.0000 ( 5789 PWs) bands (ev): -21.0693 -21.0693 -21.0225 -21.0225 -18.2075 -18.2075 -18.1843 -18.1843 -14.8305 -14.8305 -14.8156 -14.8156 -8.6837 -8.6837 -8.6557 -8.6557 -5.9153 -5.9153 -5.7375 -5.7375 -5.1693 -5.1693 -4.9678 -4.9678 -4.9533 -4.9533 -4.7452 -4.7452 -2.6674 -2.6674 -2.5368 -2.5368 -2.0043 -2.0043 -1.9438 -1.9438 -1.8962 -1.8962 -1.5799 -1.5799 1.5757 1.5757 1.8087 1.8087 1.8697 1.8697 1.9954 1.9954 2.2411 2.2411 2.3379 2.3379 4.2229 4.2229 4.3486 4.3486 7.4186 7.4186 7.6707 7.6707 8.3500 8.3500 8.4951 8.4951 10.0640 10.0640 11.2714 11.2714 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 = 0.4000-0.1953 0.1942 ( 5801 PWs) bands (ev): -21.0577 -21.0577 -21.0343 -21.0343 -18.2017 -18.2017 -18.1901 -18.1901 -14.8268 -14.8268 -14.8193 -14.8193 -8.6762 -8.6762 -8.6623 -8.6623 -5.8642 -5.8642 -5.7745 -5.7745 -5.0963 -5.0963 -4.9897 -4.9897 -4.9390 -4.9390 -4.8475 -4.8475 -2.6299 -2.6299 -2.5648 -2.5648 -1.9974 -1.9974 -1.9700 -1.9700 -1.8034 -1.8034 -1.6524 -1.6524 1.6327 1.6327 1.7426 1.7426 1.9119 1.9119 1.9693 1.9693 2.2644 2.2644 2.3143 2.3143 4.2354 4.2354 4.2972 4.2972 7.5023 7.5023 7.6310 7.6310 8.3866 8.3866 8.4611 8.4611 10.4556 10.4556 11.2386 11.2386 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 5.6111 ev ! total energy = -317.02374058 Ry Harris-Foulkes estimate = -317.02374058 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.87471331 Ry hartree contribution = 78.65114264 Ry xc contribution = -90.29337204 Ry ewald contribution = -200.50679787 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file RbClO2.save init_run : 1.68s CPU 2.01s WALL ( 1 calls) electrons : 57.45s CPU 59.10s WALL ( 1 calls) Called by init_run: wfcinit : 1.30s CPU 1.42s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 48.47s CPU 49.80s WALL ( 12 calls) sum_band : 7.55s CPU 7.64s WALL ( 12 calls) v_of_rho : 0.08s CPU 0.07s WALL ( 13 calls) v_h : 0.02s CPU 0.01s WALL ( 13 calls) v_xc : 0.06s CPU 0.06s WALL ( 13 calls) newd : 1.36s CPU 1.40s WALL ( 13 calls) mix_rho : 0.05s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.21s WALL ( 650 calls) cegterg : 46.05s CPU 46.60s WALL ( 312 calls) Called by sum_band: sum_band:bec : 1.49s CPU 1.50s WALL ( 312 calls) addusdens : 1.06s CPU 1.07s WALL ( 12 calls) Called by *egterg: h_psi : 25.58s CPU 25.99s WALL ( 1418 calls) s_psi : 3.94s CPU 3.95s WALL ( 1418 calls) g_psi : 0.06s CPU 0.08s WALL ( 1080 calls) cdiaghg : 11.96s CPU 12.01s WALL ( 1392 calls) cegterg:over : 1.84s CPU 1.89s WALL ( 1080 calls) cegterg:upda : 1.62s CPU 1.63s WALL ( 1080 calls) cegterg:last : 0.44s CPU 0.50s WALL ( 312 calls) cdiaghg:chol : 0.76s CPU 0.71s WALL ( 1392 calls) cdiaghg:inve : 0.43s CPU 0.47s WALL ( 1392 calls) cdiaghg:para : 0.81s CPU 0.81s WALL ( 2784 calls) Called by h_psi: h_psi:vloc : 20.40s CPU 20.84s WALL ( 1418 calls) h_psi:vnl : 5.03s CPU 5.02s WALL ( 1418 calls) add_vuspsi : 2.63s CPU 2.61s WALL ( 1418 calls) General routines calbec : 3.20s CPU 3.23s WALL ( 1730 calls) fft : 0.14s CPU 0.16s WALL ( 387 calls) ffts : 0.02s CPU 0.02s WALL ( 100 calls) fftw : 22.20s CPU 22.68s WALL ( 281576 calls) interpolate : 0.05s CPU 0.06s WALL ( 100 calls) Parallel routines fft_scatter : 8.66s CPU 8.80s WALL ( 282063 calls) PWSCF : 1m 2.89s CPU 1m 6.38s WALL This run was terminated on: 17: 6:18 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=