Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:31: 4 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 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 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 153 88 23 8074 3509 495 Max 154 89 24 8078 3533 500 Sum 5517 3179 863 290739 126735 17919 bravais-lattice index = 14 lattice parameter (alat) = 19.1240 a.u. unit-cell volume = 2912.3024 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 160.00 number of Kohn-Sham states= 192 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 19.124027 celldm(2)= 0.580040 celldm(3)= 0.724308 celldm(4)= 0.133121 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 0.580040 0.000000 ) a(3) = ( 0.000000 0.096421 0.717862 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.724020 -0.231565 ) b(3) = ( 0.000000 0.000000 1.393026 ) 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 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 PseudoPot. # 3 for C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Rb 9.00 85.46780 Rb( 1.00) C 4.00 12.01070 C( 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0482104 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3589309 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0482104 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3589309 ) 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 10 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.4643419), wk = 0.0740741 k( 3) = ( 0.0000000 0.5746735 -0.0771883), wk = 0.0740741 k( 4) = ( 0.0000000 0.5746735 0.3871536), wk = 0.0740741 k( 5) = ( 0.0000000 0.5746735 -0.5415302), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.4643419), wk = 0.1481481 k( 8) = ( 0.3333333 0.5746735 -0.0771883), wk = 0.1481481 k( 9) = ( 0.3333333 0.5746735 0.3871536), wk = 0.1481481 k( 10) = ( 0.3333333 0.5746735 -0.5415302), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 9) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 10) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 290739 G-vectors FFT dimensions: ( 120, 64, 80) Smooth grid: 126735 G-vectors FFT dimensions: ( 90, 50, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.61 Mb ( 890, 192) NL pseudopotentials 3.37 Mb ( 445, 496) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.06 Mb ( 8075) G-vector shells 0.06 Mb ( 7882) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.43 Mb ( 890, 768) Each subspace H/S matrix 0.56 Mb ( 192, 192) Each matrix 2.91 Mb ( 496, 2, 192) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 159.81703, renormalised to 160.00000 Starting wfc are 256 randomized atomic wfcs total cpu time spent up to now is 9.2 secs per-process dynamical memory: 4.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 31.9 secs total energy = -911.25624513 Ry Harris-Foulkes estimate = -914.63292963 Ry estimated scf accuracy < 4.51256405 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 4.2 total cpu time spent up to now is 51.6 secs total energy = -912.27306476 Ry Harris-Foulkes estimate = -914.82193070 Ry estimated scf accuracy < 5.44501877 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-03, avg # of iterations = 4.5 total cpu time spent up to now is 68.3 secs total energy = -913.29454304 Ry Harris-Foulkes estimate = -913.29739330 Ry estimated scf accuracy < 0.02571084 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged ethr = 1.61E-05, avg # of iterations = 10.8 total cpu time spent up to now is 103.6 secs total energy = -913.39203225 Ry Harris-Foulkes estimate = -913.40629583 Ry estimated scf accuracy < 0.03658541 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-05, avg # of iterations = 5.6 total cpu time spent up to now is 121.6 secs total energy = -913.39505180 Ry Harris-Foulkes estimate = -913.39785894 Ry estimated scf accuracy < 0.00706414 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.42E-06, avg # of iterations = 4.3 total cpu time spent up to now is 136.5 secs total energy = -913.39575158 Ry Harris-Foulkes estimate = -913.39603987 Ry estimated scf accuracy < 0.00063000 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.94E-07, avg # of iterations = 4.9 total cpu time spent up to now is 156.5 secs total energy = -913.39615871 Ry Harris-Foulkes estimate = -913.39620730 Ry estimated scf accuracy < 0.00013301 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.31E-08, avg # of iterations = 3.4 total cpu time spent up to now is 170.2 secs total energy = -913.39616875 Ry Harris-Foulkes estimate = -913.39617994 Ry estimated scf accuracy < 0.00002798 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.1 total cpu time spent up to now is 186.6 secs total energy = -913.39617976 Ry Harris-Foulkes estimate = -913.39617991 Ry estimated scf accuracy < 0.00000073 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.59E-10, avg # of iterations = 2.7 total cpu time spent up to now is 201.5 secs total energy = -913.39617978 Ry Harris-Foulkes estimate = -913.39617991 Ry estimated scf accuracy < 0.00000035 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-10, avg # of iterations = 3.1 total cpu time spent up to now is 214.6 secs total energy = -913.39617981 Ry Harris-Foulkes estimate = -913.39617982 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-11, avg # of iterations = 4.0 total cpu time spent up to now is 234.6 secs total energy = -913.39617984 Ry Harris-Foulkes estimate = -913.39617984 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-11, avg # of iterations = 1.0 total cpu time spent up to now is 245.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15797 PWs) bands (ev): -20.9731 -20.9731 -20.9364 -20.9364 -20.9281 -20.9281 -20.9226 -20.9226 -20.7368 -20.7368 -20.7174 -20.7174 -20.6634 -20.6634 -20.6628 -20.6628 -16.9710 -16.9710 -16.9653 -16.9653 -16.9606 -16.9606 -16.9361 -16.9361 -13.9097 -13.9097 -13.9026 -13.9026 -13.8928 -13.8928 -13.8917 -13.8917 -13.8042 -13.8042 -13.7904 -13.7904 -13.7898 -13.7898 -13.7897 -13.7897 -5.8876 -5.8876 -5.8563 -5.8563 -5.8397 -5.8397 -5.7886 -5.7886 -5.7730 -5.7730 -5.6662 -5.6662 -5.5635 -5.5635 -5.3504 -5.3504 -5.1926 -5.1926 -5.0708 -5.0708 -4.9982 -4.9982 -4.9933 -4.9933 -4.9473 -4.9473 -4.8708 -4.8708 -4.8702 -4.8702 -4.8227 -4.8227 -4.7541 -4.7541 -4.7395 -4.7395 -4.6491 -4.6491 -4.5883 -4.5883 -4.5223 -4.5223 -4.4231 -4.4231 -4.3599 -4.3599 -4.3544 -4.3544 -2.9271 -2.9271 -2.6944 -2.6944 -2.3437 -2.3437 -2.1906 -2.1906 -1.2603 -1.2603 -1.1484 -1.1484 -1.1194 -1.1194 -1.1044 -1.1044 -1.0097 -1.0097 -0.9764 -0.9764 -0.8827 -0.8827 -0.8409 -0.8409 -0.8147 -0.8147 -0.8141 -0.8141 -0.7948 -0.7948 -0.7441 -0.7441 2.4823 2.4823 2.6270 2.6270 2.8184 2.8184 2.8348 2.8348 2.8455 2.8455 2.8632 2.8632 2.8807 2.8807 2.8885 2.8885 2.9099 2.9099 2.9318 2.9318 3.0012 3.0012 3.0440 3.0440 3.1076 3.1076 3.1505 3.1505 3.1779 3.1779 3.2042 3.2042 4.3407 4.3407 4.4206 4.4206 4.4756 4.4756 4.4801 4.4801 8.1720 8.1720 9.8034 9.8034 9.8862 9.8862 9.9163 9.9163 9.9248 9.9248 10.1520 10.1520 10.1707 10.1707 10.4006 10.4006 10.7290 10.7290 10.9918 10.9918 11.0889 11.0889 11.1007 11.1007 11.3473 11.3473 11.4607 11.4607 11.4857 11.4857 11.5726 11.5726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4643 ( 15820 PWs) bands (ev): -20.9617 -20.9617 -20.9426 -20.9426 -20.9272 -20.9272 -20.9253 -20.9253 -20.7191 -20.7191 -20.7053 -20.7053 -20.6821 -20.6821 -20.6783 -20.6783 -16.9702 -16.9702 -16.9673 -16.9673 -16.9548 -16.9548 -16.9425 -16.9425 -13.9053 -13.9053 -13.9012 -13.9012 -13.8946 -13.8946 -13.8943 -13.8943 -13.8008 -13.8008 -13.7947 -13.7947 -13.7886 -13.7886 -13.7877 -13.7877 -5.8634 -5.8634 -5.8558 -5.8558 -5.7711 -5.7711 -5.7213 -5.7213 -5.6890 -5.6890 -5.6418 -5.6418 -5.5781 -5.5781 -5.4087 -5.4087 -5.1657 -5.1657 -5.0583 -5.0583 -5.0211 -5.0211 -4.9850 -4.9850 -4.9609 -4.9609 -4.8881 -4.8881 -4.8660 -4.8660 -4.8281 -4.8281 -4.8065 -4.8065 -4.7116 -4.7116 -4.6365 -4.6365 -4.6190 -4.6190 -4.5573 -4.5573 -4.5098 -4.5098 -4.4588 -4.4588 -4.4412 -4.4412 -2.7194 -2.7194 -2.5575 -2.5575 -2.4509 -2.4509 -2.3036 -2.3036 -1.1539 -1.1539 -1.0951 -1.0951 -1.0643 -1.0643 -1.0485 -1.0485 -1.0203 -1.0203 -0.9631 -0.9631 -0.9461 -0.9461 -0.9035 -0.9035 -0.8922 -0.8922 -0.8769 -0.8769 -0.8455 -0.8455 -0.8126 -0.8126 2.5131 2.5131 2.5806 2.5806 2.8239 2.8239 2.8496 2.8496 2.8792 2.8792 2.8886 2.8886 2.9215 2.9215 2.9375 2.9375 2.9475 2.9475 2.9635 2.9635 3.0160 3.0160 3.0438 3.0438 3.1052 3.1052 3.1136 3.1136 3.1346 3.1346 3.1732 3.1732 4.3586 4.3586 4.3984 4.3984 4.4765 4.4765 4.4787 4.4787 8.7359 8.7359 9.6282 9.6282 9.8962 9.8962 9.8992 9.8992 10.0321 10.0321 10.2546 10.2546 10.5002 10.5002 10.6161 10.6161 10.6899 10.6899 10.9359 10.9359 11.0562 11.0562 11.2468 11.2468 11.3353 11.3353 11.3765 11.3765 11.5184 11.5184 11.7023 11.7033 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5747-0.0772 ( 15854 PWs) bands (ev): -20.9531 -20.9531 -20.9361 -20.9361 -20.9246 -20.9246 -20.9229 -20.9229 -20.7423 -20.7423 -20.7309 -20.7309 -20.6619 -20.6619 -20.6604 -20.6604 -16.9720 -16.9720 -16.9691 -16.9691 -16.9639 -16.9639 -16.9552 -16.9552 -13.9164 -13.9164 -13.9044 -13.9044 -13.8949 -13.8949 -13.8936 -13.8936 -13.8121 -13.8121 -13.7893 -13.7893 -13.7889 -13.7889 -13.7820 -13.7820 -5.8987 -5.8987 -5.8089 -5.8089 -5.7707 -5.7707 -5.7506 -5.7506 -5.7451 -5.7451 -5.6930 -5.6930 -5.6211 -5.6211 -5.4875 -5.4875 -5.1197 -5.1197 -5.0919 -5.0919 -5.0434 -5.0434 -4.9618 -4.9618 -4.8890 -4.8890 -4.8287 -4.8287 -4.7818 -4.7818 -4.7670 -4.7670 -4.7341 -4.7341 -4.7023 -4.7023 -4.6481 -4.6481 -4.6070 -4.6070 -4.5227 -4.5227 -4.4755 -4.4755 -4.3636 -4.3636 -4.3367 -4.3367 -2.5830 -2.5830 -2.5677 -2.5677 -2.5259 -2.5259 -2.4874 -2.4874 -1.2678 -1.2678 -1.1174 -1.1174 -1.0518 -1.0518 -0.9864 -0.9864 -0.9624 -0.9624 -0.9502 -0.9502 -0.9275 -0.9275 -0.9136 -0.9136 -0.8975 -0.8975 -0.8899 -0.8899 -0.8136 -0.8136 -0.7564 -0.7564 2.5355 2.5355 2.5664 2.5664 2.7034 2.7034 2.7205 2.7205 2.7851 2.7851 2.8010 2.8010 2.8851 2.8851 2.9006 2.9006 2.9467 2.9467 2.9866 2.9866 3.0083 3.0083 3.0261 3.0261 3.0556 3.0556 3.0855 3.0855 3.1153 3.1153 3.1504 3.1504 4.2803 4.2803 4.2965 4.2965 4.3397 4.3397 4.3777 4.3777 8.9080 8.9080 9.7348 9.7348 9.7667 9.7667 9.8716 9.8716 10.0553 10.0553 10.0810 10.0810 10.1358 10.1358 10.5362 10.5362 10.8133 10.8133 10.9524 10.9524 11.1069 11.1069 11.1677 11.1677 11.3093 11.3093 11.5395 11.5395 11.6570 11.6570 11.8535 11.8536 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5747 0.3872 ( 15853 PWs) bands (ev): -20.9526 -20.9526 -20.9365 -20.9365 -20.9239 -20.9239 -20.9227 -20.9227 -20.7215 -20.7215 -20.7108 -20.7108 -20.6833 -20.6833 -20.6816 -20.6816 -16.9718 -16.9718 -16.9703 -16.9703 -16.9622 -16.9622 -16.9581 -16.9581 -13.9134 -13.9134 -13.9092 -13.9092 -13.8930 -13.8930 -13.8907 -13.8907 -13.8072 -13.8072 -13.7909 -13.7909 -13.7871 -13.7871 -13.7862 -13.7862 -5.8175 -5.8175 -5.8148 -5.8148 -5.7739 -5.7739 -5.7335 -5.7335 -5.6836 -5.6836 -5.6601 -5.6601 -5.5848 -5.5848 -5.5096 -5.5096 -5.0961 -5.0961 -5.0352 -5.0352 -5.0103 -5.0103 -4.9573 -4.9573 -4.9367 -4.9367 -4.8598 -4.8598 -4.8215 -4.8215 -4.7929 -4.7929 -4.7536 -4.7536 -4.6916 -4.6916 -4.6434 -4.6434 -4.6121 -4.6121 -4.5547 -4.5547 -4.5226 -4.5226 -4.4630 -4.4630 -4.4309 -4.4309 -2.6069 -2.6069 -2.5477 -2.5477 -2.4916 -2.4916 -2.4115 -2.4115 -1.1439 -1.1439 -1.1152 -1.1152 -1.0868 -1.0868 -1.0631 -1.0631 -1.0228 -1.0228 -0.9898 -0.9898 -0.9557 -0.9557 -0.9047 -0.9047 -0.8742 -0.8742 -0.8530 -0.8530 -0.8398 -0.8398 -0.8196 -0.8196 2.5473 2.5473 2.5717 2.5717 2.6675 2.6675 2.7685 2.7685 2.8098 2.8098 2.8174 2.8174 2.8952 2.8952 2.9036 2.9036 2.9419 2.9419 2.9587 2.9587 2.9917 2.9917 3.0293 3.0293 3.0797 3.0797 3.1090 3.1090 3.1620 3.1620 3.1675 3.1675 4.2832 4.2832 4.2985 4.2985 4.3367 4.3367 4.3690 4.3690 9.1769 9.1769 9.7516 9.7516 9.7520 9.7520 9.9739 9.9739 9.9971 9.9971 10.3417 10.3417 10.6567 10.6567 10.7428 10.7428 10.8866 10.8866 10.8910 10.8910 11.0524 11.0524 11.2545 11.2545 11.4692 11.4692 11.5325 11.5326 11.6570 11.6571 11.7356 11.7356 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5747-0.5415 ( 15855 PWs) bands (ev): -20.9429 -20.9429 -20.9427 -20.9427 -20.9250 -20.9250 -20.9240 -20.9240 -20.7228 -20.7228 -20.7181 -20.7181 -20.6811 -20.6811 -20.6762 -20.6762 -16.9733 -16.9733 -16.9688 -16.9688 -16.9625 -16.9625 -16.9578 -16.9578 -13.9133 -13.9133 -13.9055 -13.9055 -13.8946 -13.8946 -13.8936 -13.8936 -13.8038 -13.8038 -13.7956 -13.7956 -13.7890 -13.7890 -13.7821 -13.7821 -5.8503 -5.8503 -5.8209 -5.8209 -5.7675 -5.7675 -5.7088 -5.7088 -5.6799 -5.6799 -5.6435 -5.6435 -5.5887 -5.5887 -5.5341 -5.5341 -5.1056 -5.1056 -5.0484 -5.0484 -4.9999 -4.9999 -4.9613 -4.9613 -4.9085 -4.9085 -4.8716 -4.8716 -4.8225 -4.8225 -4.7660 -4.7660 -4.7568 -4.7568 -4.7124 -4.7124 -4.6530 -4.6530 -4.6311 -4.6311 -4.5278 -4.5278 -4.4967 -4.4967 -4.4697 -4.4697 -4.4216 -4.4216 -2.5972 -2.5972 -2.5337 -2.5337 -2.5055 -2.5055 -2.4352 -2.4352 -1.1525 -1.1525 -1.1135 -1.1135 -1.1094 -1.1094 -1.0461 -1.0461 -1.0254 -1.0254 -1.0024 -1.0024 -0.9381 -0.9381 -0.8980 -0.8980 -0.8836 -0.8836 -0.8662 -0.8662 -0.8456 -0.8456 -0.7873 -0.7873 2.5308 2.5308 2.5816 2.5816 2.6746 2.6746 2.7609 2.7609 2.8092 2.8092 2.8278 2.8278 2.8926 2.8926 2.9159 2.9159 2.9496 2.9496 2.9960 2.9960 3.0003 3.0003 3.0578 3.0578 3.0601 3.0601 3.0879 3.0879 3.1041 3.1041 3.1625 3.1625 4.2917 4.2917 4.2958 4.2958 4.3457 4.3457 4.3529 4.3529 9.5362 9.5362 9.6214 9.6214 9.7983 9.7983 9.8423 9.8423 10.0250 10.0250 10.3483 10.3483 10.4947 10.4947 10.6931 10.6931 10.7709 10.7709 11.0250 11.0250 11.0958 11.0958 11.2193 11.2193 11.4398 11.4398 11.5058 11.5058 11.7386 11.7387 11.7896 11.7896 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 15812 PWs) bands (ev): -20.9657 -20.9657 -20.9487 -20.9487 -20.9239 -20.9239 -20.9225 -20.9225 -20.7317 -20.7317 -20.7220 -20.7220 -20.6632 -20.6632 -20.6629 -20.6629 -16.9681 -16.9681 -16.9630 -16.9630 -16.9583 -16.9583 -16.9435 -16.9435 -13.9086 -13.9086 -13.9054 -13.9054 -13.8913 -13.8913 -13.8910 -13.8910 -13.8029 -13.8029 -13.7972 -13.7972 -13.7883 -13.7883 -13.7865 -13.7865 -5.8848 -5.8848 -5.8610 -5.8610 -5.8291 -5.8291 -5.7965 -5.7965 -5.7574 -5.7574 -5.7080 -5.7080 -5.4980 -5.4980 -5.3947 -5.3947 -5.1513 -5.1513 -5.0867 -5.0867 -5.0224 -5.0224 -4.9866 -4.9866 -4.9248 -4.9248 -4.8729 -4.8729 -4.8427 -4.8427 -4.8158 -4.8158 -4.8031 -4.8031 -4.7255 -4.7255 -4.6207 -4.6207 -4.5816 -4.5816 -4.5387 -4.5387 -4.4948 -4.4948 -4.3604 -4.3604 -4.3531 -4.3531 -2.7998 -2.7998 -2.6570 -2.6570 -2.4263 -2.4263 -2.3220 -2.3220 -1.1536 -1.1536 -1.1366 -1.1366 -1.1047 -1.1047 -1.0250 -1.0250 -0.9811 -0.9811 -0.9704 -0.9704 -0.9201 -0.9201 -0.8842 -0.8842 -0.8632 -0.8632 -0.8381 -0.8381 -0.7977 -0.7977 -0.7657 -0.7657 2.5951 2.5951 2.6861 2.6861 2.7957 2.7957 2.8089 2.8089 2.8649 2.8649 2.8718 2.8718 2.8807 2.8807 2.8908 2.8908 2.9201 2.9201 2.9239 2.9239 2.9712 2.9712 2.9851 2.9851 3.0719 3.0719 3.1134 3.1134 3.1773 3.1773 3.1989 3.1989 4.3730 4.3730 4.4366 4.4366 4.4405 4.4405 4.4665 4.4665 8.4535 8.4535 9.1307 9.1307 9.9150 9.9150 9.9303 9.9303 9.9593 9.9593 10.0674 10.0674 10.5207 10.5207 10.6517 10.6517 10.7348 10.7348 11.1227 11.1227 11.1372 11.1372 11.1934 11.1934 11.2379 11.2379 11.3036 11.3036 11.3612 11.3612 11.3901 11.3901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000 0.4643 ( 15871 PWs) bands (ev): -20.9566 -20.9566 -20.9467 -20.9467 -20.9279 -20.9279 -20.9260 -20.9260 -20.7156 -20.7156 -20.7088 -20.7088 -20.6810 -20.6810 -20.6791 -20.6791 -16.9661 -16.9661 -16.9613 -16.9613 -16.9585 -16.9585 -16.9487 -16.9487 -13.9046 -13.9046 -13.9027 -13.9027 -13.8944 -13.8944 -13.8940 -13.8940 -13.7993 -13.7993 -13.7956 -13.7956 -13.7896 -13.7896 -13.7877 -13.7877 -5.8495 -5.8495 -5.8328 -5.8328 -5.7897 -5.7897 -5.7566 -5.7566 -5.6756 -5.6756 -5.6556 -5.6556 -5.5277 -5.5277 -5.4461 -5.4461 -5.1422 -5.1422 -5.0685 -5.0685 -5.0186 -5.0186 -4.9918 -4.9918 -4.9256 -4.9256 -4.8784 -4.8784 -4.8537 -4.8537 -4.8264 -4.8264 -4.8028 -4.8028 -4.7515 -4.7515 -4.6557 -4.6557 -4.6418 -4.6418 -4.5418 -4.5418 -4.5230 -4.5230 -4.4601 -4.4601 -4.4420 -4.4420 -2.6505 -2.6505 -2.5497 -2.5497 -2.4600 -2.4600 -2.3680 -2.3680 -1.1312 -1.1312 -1.0966 -1.0966 -1.0706 -1.0706 -1.0631 -1.0631 -1.0029 -1.0029 -0.9882 -0.9882 -0.9285 -0.9285 -0.9118 -0.9118 -0.8847 -0.8847 -0.8626 -0.8626 -0.8511 -0.8511 -0.8260 -0.8260 2.6163 2.6163 2.6593 2.6593 2.7993 2.7993 2.8114 2.8114 2.8830 2.8830 2.8882 2.8882 2.9067 2.9067 2.9208 2.9208 2.9481 2.9481 2.9766 2.9766 2.9921 2.9921 3.0135 3.0135 3.0731 3.0731 3.0842 3.0842 3.1442 3.1442 3.1659 3.1659 4.3871 4.3871 4.4187 4.4187 4.4464 4.4464 4.4593 4.4593 8.9917 8.9917 9.6055 9.6055 9.7292 9.7292 9.8697 9.8697 9.9381 9.9381 9.9988 9.9988 10.5379 10.5379 10.7343 10.7343 10.8224 10.8224 10.9841 10.9841 11.0948 11.0948 11.1746 11.1746 11.2956 11.2956 11.4697 11.4699 11.5735 11.5738 11.6660 11.6660 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5747-0.0772 ( 15858 PWs) bands (ev): -20.9489 -20.9489 -20.9404 -20.9404 -20.9241 -20.9241 -20.9233 -20.9233 -20.7394 -20.7394 -20.7337 -20.7337 -20.6615 -20.6615 -20.6608 -20.6608 -16.9702 -16.9702 -16.9668 -16.9668 -16.9646 -16.9646 -16.9583 -16.9583 -13.9123 -13.9123 -13.9055 -13.9055 -13.8986 -13.8986 -13.8948 -13.8948 -13.8058 -13.8058 -13.7948 -13.7948 -13.7862 -13.7862 -13.7839 -13.7839 -5.8851 -5.8851 -5.8431 -5.8431 -5.7751 -5.7751 -5.7497 -5.7497 -5.7244 -5.7244 -5.7035 -5.7035 -5.5794 -5.5794 -5.5122 -5.5122 -5.1138 -5.1138 -5.0767 -5.0767 -5.0272 -5.0272 -4.9523 -4.9523 -4.8820 -4.8820 -4.8416 -4.8416 -4.8036 -4.8036 -4.7875 -4.7875 -4.7128 -4.7128 -4.6939 -4.6939 -4.6562 -4.6562 -4.6303 -4.6303 -4.5153 -4.5153 -4.4915 -4.4915 -4.3598 -4.3598 -4.3397 -4.3397 -2.6524 -2.6524 -2.6287 -2.6287 -2.4442 -2.4442 -2.4108 -2.4108 -1.2258 -1.2258 -1.1259 -1.1259 -1.1083 -1.1083 -1.0849 -1.0849 -0.9670 -0.9670 -0.9517 -0.9517 -0.9033 -0.9033 -0.8914 -0.8914 -0.8744 -0.8744 -0.8591 -0.8591 -0.8012 -0.8012 -0.7637 -0.7637 2.5143 2.5143 2.5809 2.5809 2.6453 2.6453 2.7464 2.7464 2.8334 2.8334 2.8526 2.8526 2.8987 2.8987 2.9143 2.9143 2.9318 2.9318 2.9516 2.9516 2.9971 2.9971 3.0207 3.0207 3.0494 3.0494 3.0781 3.0781 3.1161 3.1161 3.1400 3.1400 4.2751 4.2751 4.2940 4.2940 4.3526 4.3526 4.3775 4.3775 9.1136 9.1136 9.5589 9.5589 9.7331 9.7331 9.7919 9.7919 10.0452 10.0452 10.0873 10.0873 10.3083 10.3083 10.5125 10.5125 10.8057 10.8057 10.9000 10.9000 11.1435 11.1435 11.1831 11.1831 11.2542 11.2542 11.4396 11.4396 11.7341 11.7341 11.8118 11.8118 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5747 0.3872 ( 15847 PWs) bands (ev): -20.9488 -20.9488 -20.9409 -20.9409 -20.9232 -20.9232 -20.9227 -20.9227 -20.7189 -20.7189 -20.7136 -20.7136 -20.6828 -20.6828 -20.6819 -20.6819 -16.9686 -16.9686 -16.9681 -16.9681 -16.9642 -16.9642 -16.9613 -16.9613 -13.9107 -13.9107 -13.9084 -13.9084 -13.8949 -13.8949 -13.8929 -13.8929 -13.8025 -13.8025 -13.7930 -13.7930 -13.7892 -13.7892 -13.7865 -13.7865 -5.8146 -5.8146 -5.8061 -5.8061 -5.7559 -5.7559 -5.7345 -5.7345 -5.6965 -5.6965 -5.6767 -5.6767 -5.5716 -5.5716 -5.5266 -5.5266 -5.0719 -5.0719 -5.0281 -5.0281 -4.9991 -4.9991 -4.9706 -4.9706 -4.9297 -4.9297 -4.8693 -4.8693 -4.8279 -4.8279 -4.8022 -4.8022 -4.7299 -4.7299 -4.6931 -4.6931 -4.6417 -4.6417 -4.6110 -4.6110 -4.5664 -4.5664 -4.5467 -4.5467 -4.4554 -4.4554 -4.4389 -4.4389 -2.6328 -2.6328 -2.6107 -2.6107 -2.4232 -2.4232 -2.3789 -2.3789 -1.1355 -1.1355 -1.1157 -1.1157 -1.0908 -1.0908 -1.0643 -1.0643 -1.0073 -1.0073 -0.9941 -0.9941 -0.9409 -0.9409 -0.9176 -0.9176 -0.8832 -0.8832 -0.8641 -0.8641 -0.8433 -0.8433 -0.8220 -0.8220 2.5383 2.5383 2.5825 2.5825 2.6304 2.6304 2.7486 2.7486 2.8576 2.8576 2.8723 2.8723 2.8902 2.8902 2.9179 2.9179 2.9431 2.9431 2.9537 2.9537 2.9737 2.9737 2.9903 2.9903 3.0948 3.0948 3.1166 3.1166 3.1411 3.1411 3.1709 3.1709 4.2877 4.2877 4.3077 4.3077 4.3365 4.3365 4.3619 4.3619 9.3730 9.3730 9.7208 9.7208 9.7376 9.7376 9.8816 9.8816 9.9870 9.9870 10.0866 10.0866 10.7237 10.7237 10.7359 10.7359 10.9415 10.9415 10.9835 10.9835 11.1563 11.1563 11.3226 11.3226 11.4906 11.4906 11.5220 11.5220 11.5884 11.5884 11.6366 11.6366 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5747-0.5415 ( 15863 PWs) bands (ev): -20.9423 -20.9423 -20.9420 -20.9420 -20.9254 -20.9254 -20.9247 -20.9247 -20.7219 -20.7219 -20.7195 -20.7195 -20.6798 -20.6798 -20.6774 -20.6774 -16.9708 -16.9708 -16.9660 -16.9660 -16.9651 -16.9651 -16.9602 -16.9602 -13.9097 -13.9097 -13.9047 -13.9047 -13.8981 -13.8981 -13.8952 -13.8952 -13.8000 -13.8000 -13.7952 -13.7952 -13.7896 -13.7896 -13.7855 -13.7855 -5.8422 -5.8422 -5.8148 -5.8148 -5.7547 -5.7547 -5.7165 -5.7165 -5.6791 -5.6791 -5.6541 -5.6541 -5.5839 -5.5839 -5.5524 -5.5524 -5.0934 -5.0934 -5.0416 -5.0416 -4.9840 -4.9840 -4.9390 -4.9390 -4.9132 -4.9132 -4.8788 -4.8788 -4.8249 -4.8249 -4.7966 -4.7966 -4.7476 -4.7476 -4.7114 -4.7114 -4.6545 -4.6545 -4.6389 -4.6389 -4.5485 -4.5485 -4.5020 -4.5020 -4.4541 -4.4541 -4.4286 -4.4286 -2.5710 -2.5710 -2.5260 -2.5260 -2.5061 -2.5061 -2.4611 -2.4611 -1.1400 -1.1400 -1.1242 -1.1242 -1.0846 -1.0846 -1.0642 -1.0642 -1.0143 -1.0143 -0.9974 -0.9974 -0.9503 -0.9503 -0.9208 -0.9208 -0.8904 -0.8904 -0.8757 -0.8757 -0.8182 -0.8182 -0.7889 -0.7889 2.5527 2.5527 2.5897 2.5897 2.6395 2.6395 2.6976 2.6976 2.8599 2.8599 2.8729 2.8729 2.9072 2.9072 2.9189 2.9189 2.9355 2.9355 2.9661 2.9661 3.0102 3.0102 3.0305 3.0305 3.0741 3.0741 3.0758 3.0758 3.1250 3.1250 3.1552 3.1552 4.2964 4.2964 4.3132 4.3132 4.3328 4.3328 4.3508 4.3508 9.6576 9.6576 9.6872 9.6872 9.7927 9.7927 9.9010 9.9010 9.9917 9.9917 10.1672 10.1672 10.5462 10.5462 10.6790 10.6790 10.7218 10.7218 10.7775 10.7775 11.2384 11.2384 11.2721 11.2721 11.4401 11.4401 11.4907 11.4907 11.7377 11.7378 11.7647 11.7647 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 7.7706 ev ! total energy = -913.39617983 Ry Harris-Foulkes estimate = -913.39617984 Ry estimated scf accuracy < 5.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -325.91121357 Ry hartree contribution = 240.09119011 Ry xc contribution = -264.05022925 Ry ewald contribution = -563.52592712 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 13 iterations Writing output data file Rb2CO3.save init_run : 10.88s CPU 7.33s WALL ( 1 calls) electrons : 320.30s CPU 236.49s WALL ( 1 calls) Called by init_run: wfcinit : 8.17s CPU 5.30s WALL ( 1 calls) potinit : 0.42s CPU 0.40s WALL ( 1 calls) Called by electrons: c_bands : 256.41s CPU 201.87s WALL ( 13 calls) sum_band : 54.03s CPU 28.75s WALL ( 13 calls) v_of_rho : 0.41s CPU 0.21s WALL ( 14 calls) v_h : 0.04s CPU 0.01s WALL ( 14 calls) v_xc : 0.38s CPU 0.20s WALL ( 14 calls) newd : 9.42s CPU 5.63s WALL ( 14 calls) mix_rho : 0.29s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 1.15s CPU 0.63s WALL ( 270 calls) cegterg : 243.06s CPU 194.88s WALL ( 130 calls) Called by sum_band: sum_band:bec : 5.50s CPU 2.75s WALL ( 130 calls) addusdens : 4.95s CPU 3.35s WALL ( 13 calls) Called by *egterg: h_psi : 145.06s CPU 95.89s WALL ( 727 calls) s_psi : 14.73s CPU 14.55s WALL ( 727 calls) g_psi : 0.31s CPU 0.28s WALL ( 587 calls) cdiaghg : 55.23s CPU 55.97s WALL ( 717 calls) cegterg:over : 11.12s CPU 11.12s WALL ( 587 calls) cegterg:upda : 10.24s CPU 10.38s WALL ( 587 calls) cegterg:last : 3.76s CPU 3.77s WALL ( 133 calls) cdiaghg:chol : 3.63s CPU 3.75s WALL ( 717 calls) cdiaghg:inve : 2.68s CPU 2.79s WALL ( 717 calls) cdiaghg:para : 5.36s CPU 5.35s WALL ( 1434 calls) Called by h_psi: h_psi:vloc : 111.54s CPU 67.53s WALL ( 727 calls) h_psi:vnl : 32.48s CPU 27.60s WALL ( 727 calls) add_vuspsi : 15.33s CPU 13.62s WALL ( 727 calls) General routines calbec : 29.78s CPU 20.41s WALL ( 857 calls) fft : 1.04s CPU 0.56s WALL ( 418 calls) ffts : 0.18s CPU 0.10s WALL ( 108 calls) fftw : 128.10s CPU 74.40s WALL ( 330652 calls) interpolate : 0.38s CPU 0.21s WALL ( 108 calls) Parallel routines fft_scatter : 43.25s CPU 29.19s WALL ( 331178 calls) PWSCF : 5m37.71s CPU 4m12.91s WALL This run was terminated on: 0:35:17 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=