Program PWSCF v.5.4.0 starts on 10Apr2017 at 20:29:41 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 37 37 10 2065 2023 286 Max 38 38 11 2076 2046 291 Sum 2713 2689 745 149123 146481 20755 bravais-lattice index = 14 lattice parameter (alat) = 11.0360 a.u. unit-cell volume = 1514.4402 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 4 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 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)= 11.036000 celldm(2)= 1.000000 celldm(3)= 1.301027 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.301027 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.768623 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 W read from file: /users/gautes/Pseudo/W.rel-pbe-oncvpsp.UPF MD5 check sum: fba24d4693276236030f452adbcbc845 Pseudo is Norm-conserving, Zval = 28.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 PseudoPot. # 4 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) In 13.00 114.81800 In( 1.00) W 28.00 183.84000 W ( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 12 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 0.2562078), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.2562078), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.2562078), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.2562078), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.2562078), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.2562078), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.2562078), wk = 0.0800000 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 = 0.0800000 k( 4) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0800000 k( 5) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0800000 k( 7) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.2000000 0.3333333), wk = 0.1600000 k( 9) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.4000000 0.3333333), wk = 0.1600000 k( 11) = ( 0.0000000 0.2000000 -0.3333333), wk = 0.0800000 k( 12) = ( 0.0000000 0.4000000 -0.3333333), wk = 0.0800000 Dense grid: 149123 G-vectors FFT dimensions: ( 64, 64, 90) Smooth grid: 146481 G-vectors FFT dimensions: ( 64, 64, 81) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.22 Mb ( 526, 152) NL pseudopotentials 1.22 Mb ( 263, 304) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2074) G-vector shells 0.01 Mb ( 1013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.88 Mb ( 526, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.41 Mb ( 304, 2, 152) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 125.83598, renormalised to 126.00000 Starting wfc are 98 randomized atomic wfcs + 54 random wfc total cpu time spent up to now is 11.2 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 8.0 total cpu time spent up to now is 39.9 secs total energy = -1543.80217523 Ry Harris-Foulkes estimate = -1548.40463119 Ry estimated scf accuracy < 5.75505331 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-03, avg # of iterations = 3.2 total cpu time spent up to now is 53.1 secs total energy = -1539.94049613 Ry Harris-Foulkes estimate = -1553.80146344 Ry estimated scf accuracy < 46.80354032 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-03, avg # of iterations = 3.9 total cpu time spent up to now is 65.5 secs total energy = -1546.68629294 Ry Harris-Foulkes estimate = -1547.93335044 Ry estimated scf accuracy < 3.84618304 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-03, avg # of iterations = 1.9 total cpu time spent up to now is 74.2 secs total energy = -1546.97858290 Ry Harris-Foulkes estimate = -1547.09882188 Ry estimated scf accuracy < 0.59222444 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.70E-04, avg # of iterations = 3.6 total cpu time spent up to now is 85.9 secs total energy = -1547.09806366 Ry Harris-Foulkes estimate = -1547.13538391 Ry estimated scf accuracy < 0.18847854 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.50E-04, avg # of iterations = 1.1 total cpu time spent up to now is 94.2 secs total energy = -1547.08441406 Ry Harris-Foulkes estimate = -1547.10448778 Ry estimated scf accuracy < 0.06206388 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-05, avg # of iterations = 3.8 total cpu time spent up to now is 104.9 secs total energy = -1547.09446499 Ry Harris-Foulkes estimate = -1547.09576384 Ry estimated scf accuracy < 0.00333199 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.64E-06, avg # of iterations = 3.8 total cpu time spent up to now is 117.3 secs total energy = -1547.09518645 Ry Harris-Foulkes estimate = -1547.09553221 Ry estimated scf accuracy < 0.00120611 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.57E-07, avg # of iterations = 1.3 total cpu time spent up to now is 125.7 secs total energy = -1547.09521262 Ry Harris-Foulkes estimate = -1547.09529237 Ry estimated scf accuracy < 0.00029531 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-07, avg # of iterations = 3.0 total cpu time spent up to now is 136.3 secs total energy = -1547.09528803 Ry Harris-Foulkes estimate = -1547.09530153 Ry estimated scf accuracy < 0.00003234 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 146.5 secs total energy = -1547.09529277 Ry Harris-Foulkes estimate = -1547.09529420 Ry estimated scf accuracy < 0.00000662 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 3.0 total cpu time spent up to now is 156.3 secs total energy = -1547.09529323 Ry Harris-Foulkes estimate = -1547.09529377 Ry estimated scf accuracy < 0.00000117 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.29E-10, avg # of iterations = 3.4 total cpu time spent up to now is 168.2 secs total energy = -1547.09529355 Ry Harris-Foulkes estimate = -1547.09529360 Ry estimated scf accuracy < 0.00000013 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-10, avg # of iterations = 3.3 total cpu time spent up to now is 178.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18377 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2955 -30.2955 -30.2953 -30.2953 -30.0761 -30.0761 -30.0753 -30.0753 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6371 -21.6371 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9495 -17.9495 -12.2428 -12.2428 -12.0299 -12.0299 -11.6437 -11.6437 -11.4378 -11.4378 -11.4346 -11.4346 -11.2030 -11.2030 -9.6732 -9.6732 -9.5268 -9.5268 -7.9134 -7.9134 -7.8532 -7.8532 -7.1390 -7.1390 -7.0182 -7.0182 -6.9686 -6.9686 -2.7422 -2.7422 -1.9469 -1.9469 -1.8689 -1.8689 -1.0013 -1.0013 0.3983 0.3983 1.2708 1.2708 1.3396 1.3396 1.5858 1.5858 1.7504 1.7504 2.0621 2.0621 2.1662 2.1662 2.2695 2.2695 2.4171 2.4171 2.4408 2.4408 2.7042 2.7042 2.8611 2.8611 3.0956 3.0956 3.4555 3.4555 3.7267 3.7267 3.9081 3.9081 3.9211 3.9211 4.3852 4.3852 4.5275 4.5275 5.0760 5.0760 5.1007 5.1007 5.5497 5.5497 5.6207 5.6207 9.0880 9.0880 9.3084 9.3084 9.3146 9.3146 9.5032 9.5032 9.5992 9.5992 9.6887 9.6887 10.2887 10.2887 11.5963 11.5963 11.6425 11.6425 11.8466 11.8466 11.8560 11.8560 13.0322 13.0322 13.3543 13.3543 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 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 0.2562 ( 18299 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2955 -30.2955 -30.2954 -30.2954 -30.0759 -30.0759 -30.0755 -30.0755 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6371 -21.6371 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9493 -17.9493 -12.2625 -12.2625 -12.0098 -12.0098 -11.6455 -11.6455 -11.4398 -11.4398 -11.4327 -11.4327 -11.2006 -11.2006 -9.6705 -9.6705 -9.5284 -9.5284 -7.9137 -7.9137 -7.8540 -7.8540 -7.1395 -7.1395 -7.0194 -7.0194 -6.9693 -6.9693 -2.7370 -2.7370 -1.9388 -1.9388 -1.8659 -1.8659 -0.9804 -0.9804 0.3205 0.3205 1.2634 1.2634 1.3368 1.3368 1.5971 1.5971 1.7608 1.7608 2.0809 2.0809 2.1856 2.1856 2.2519 2.2519 2.3894 2.3894 2.5763 2.5763 2.6644 2.6644 2.8179 2.8179 2.9349 2.9349 3.5275 3.5275 3.8309 3.8309 3.8414 3.8414 4.0606 4.0606 4.3868 4.3868 4.5258 4.5258 4.9567 4.9567 5.0039 5.0039 5.5943 5.5943 5.6473 5.6473 8.9729 8.9729 9.3833 9.3833 9.4746 9.4746 9.5353 9.5353 9.5833 9.5833 9.9162 9.9162 10.5096 10.5096 11.6489 11.6489 11.6902 11.6902 11.7804 11.7804 11.7887 11.7887 11.9129 11.9129 13.4601 13.4601 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 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 0.2309-0.0000 ( 18305 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2954 -30.2954 -30.0760 -30.0760 -30.0754 -30.0754 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6371 -21.6371 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9489 -17.9489 -12.1759 -12.1759 -12.0191 -12.0191 -11.6264 -11.6264 -11.5394 -11.5394 -11.3749 -11.3749 -11.2586 -11.2586 -9.6618 -9.6618 -9.5403 -9.5403 -7.9192 -7.9192 -7.8539 -7.8539 -7.1377 -7.1377 -7.0265 -7.0265 -6.9860 -6.9860 -2.7431 -2.7431 -1.9515 -1.9515 -1.8662 -1.8662 -0.9131 -0.9131 0.4244 0.4244 1.0782 1.0782 1.1257 1.1257 1.7336 1.7336 1.7869 1.7869 2.0186 2.0186 2.1180 2.1180 2.2117 2.2117 2.3722 2.3722 2.7601 2.7601 2.7741 2.7741 2.9930 2.9930 3.0973 3.0973 3.4998 3.4998 3.7303 3.7303 3.9332 3.9332 3.9714 3.9714 4.2877 4.2877 4.4255 4.4255 5.0511 5.0511 5.0736 5.0736 5.4907 5.4907 5.6188 5.6188 9.0034 9.0034 9.3758 9.3758 9.4148 9.4148 9.5781 9.5781 9.6142 9.6142 9.8474 9.8474 10.3500 10.3500 11.4725 11.4725 11.5829 11.5829 11.6599 11.6599 11.7785 11.7785 13.1085 13.1085 13.4850 13.4850 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 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 0.2309 0.2562 ( 18299 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2955 -30.2955 -30.2955 -30.2955 -30.0759 -30.0759 -30.0756 -30.0756 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6371 -21.6371 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9487 -17.9487 -12.1936 -12.1936 -12.0060 -12.0060 -11.6246 -11.6246 -11.5398 -11.5398 -11.3717 -11.3717 -11.2573 -11.2573 -9.6608 -9.6608 -9.5410 -9.5410 -7.9195 -7.9195 -7.8547 -7.8547 -7.1381 -7.1381 -7.0276 -7.0276 -6.9867 -6.9867 -2.7379 -2.7379 -1.9428 -1.9428 -1.8632 -1.8632 -0.8946 -0.8946 0.3460 0.3460 1.0805 1.0805 1.1249 1.1249 1.7323 1.7323 1.7867 1.7867 2.0547 2.0547 2.1256 2.1256 2.2374 2.2374 2.3680 2.3680 2.6766 2.6766 2.7937 2.7937 2.9653 2.9653 3.1310 3.1310 3.4649 3.4649 3.7708 3.7708 3.8894 3.8894 4.0940 4.0940 4.2909 4.2909 4.4223 4.4223 4.9619 4.9619 5.0931 5.0931 5.4748 5.4748 5.6373 5.6373 8.9057 8.9057 9.3570 9.3570 9.4601 9.4601 9.5706 9.5706 9.8246 9.8246 10.0482 10.0482 10.5164 10.5164 11.4401 11.4401 11.5788 11.5788 11.6471 11.6471 11.7701 11.7701 12.2583 12.2583 13.1433 13.1433 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 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 0.4619-0.0000 ( 18342 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2956 -30.2956 -30.0759 -30.0759 -30.0756 -30.0756 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6370 -21.6370 -21.6370 -21.6370 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9480 -17.9480 -12.0622 -12.0622 -11.9411 -11.9411 -11.6961 -11.6961 -11.5711 -11.5711 -11.4577 -11.4577 -11.2696 -11.2696 -9.6351 -9.6351 -9.5708 -9.5708 -7.9308 -7.9308 -7.8544 -7.8544 -7.1359 -7.1359 -7.0551 -7.0551 -6.9972 -6.9972 -2.7445 -2.7445 -1.9599 -1.9599 -1.8586 -1.8586 -0.7510 -0.7510 0.4491 0.4491 0.8368 0.8368 0.9442 0.9442 1.6779 1.6779 1.8096 1.8096 1.9119 1.9119 2.2183 2.2183 2.3188 2.3188 2.3476 2.3476 2.7972 2.7972 2.9460 2.9460 3.1929 3.1929 3.3438 3.3438 3.5190 3.5190 3.8567 3.8567 3.9623 3.9623 4.0002 4.0002 4.0497 4.0497 4.2315 4.2315 5.0081 5.0081 5.0159 5.0159 5.3963 5.3963 5.6495 5.6495 8.8910 8.8910 9.4087 9.4087 9.5117 9.5117 9.5924 9.5924 9.9937 9.9937 10.0989 10.0989 10.3880 10.3880 10.9489 10.9489 11.6439 11.6439 11.6618 11.6618 11.7550 11.7550 12.3851 12.3851 13.8749 13.8749 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 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 0.4619 0.2562 ( 18286 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2956 -30.2956 -30.0758 -30.0758 -30.0757 -30.0757 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6370 -21.6370 -21.6370 -21.6370 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9478 -17.9478 -12.0744 -12.0744 -11.9353 -11.9353 -11.7038 -11.7038 -11.5631 -11.5631 -11.4543 -11.4543 -11.2648 -11.2648 -9.6367 -9.6367 -9.5697 -9.5697 -7.9310 -7.9310 -7.8550 -7.8550 -7.1363 -7.1363 -7.0558 -7.0558 -6.9981 -6.9981 -2.7390 -2.7390 -1.9505 -1.9505 -1.8554 -1.8554 -0.7330 -0.7330 0.3585 0.3585 0.8225 0.8225 0.9415 0.9415 1.6958 1.6958 1.8899 1.8899 1.9605 1.9605 2.1757 2.1757 2.2859 2.2859 2.4048 2.4048 2.6913 2.6913 2.9480 2.9480 3.2014 3.2014 3.3513 3.3513 3.4844 3.4844 3.8395 3.8395 3.9369 3.9369 4.0156 4.0156 4.0984 4.0984 4.2455 4.2455 5.0353 5.0353 5.1072 5.1072 5.3591 5.3591 5.6138 5.6138 8.8789 8.8789 9.2888 9.2888 9.4756 9.4756 9.6527 9.6527 10.1148 10.1148 10.2536 10.2536 10.5257 10.5257 10.9932 10.9932 11.5135 11.5135 11.6693 11.6693 11.7913 11.7913 12.2827 12.2827 13.2391 13.2391 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 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 = 0.2000 0.3464-0.0000 ( 18314 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2955 -30.2955 -30.0759 -30.0759 -30.0755 -30.0755 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6370 -21.6370 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9482 -17.9482 -12.0644 -12.0644 -11.9969 -11.9969 -11.6502 -11.6502 -11.5864 -11.5864 -11.4076 -11.4076 -11.2920 -11.2920 -9.6418 -9.6418 -9.5634 -9.5634 -7.9273 -7.9273 -7.8549 -7.8549 -7.1360 -7.1360 -7.0417 -7.0417 -7.0036 -7.0036 -2.7440 -2.7440 -1.9568 -1.9568 -1.8617 -1.8617 -0.7841 -0.7841 0.4612 0.4612 0.8663 0.8663 0.9533 0.9533 1.6701 1.6701 1.8375 1.8375 1.9244 1.9244 2.2123 2.2123 2.3016 2.3016 2.3516 2.3516 2.8394 2.8394 2.9847 2.9847 3.0799 3.0799 3.2127 3.2127 3.5839 3.5839 3.7762 3.7762 3.9739 3.9739 4.0031 4.0031 4.1115 4.1115 4.2500 4.2500 4.9268 4.9268 5.1261 5.1261 5.4265 5.4265 5.6233 5.6233 8.9398 8.9398 9.3875 9.3875 9.5094 9.5094 9.5716 9.5716 9.8971 9.8971 10.0389 10.0389 10.3860 10.3860 11.1865 11.1865 11.5040 11.5040 11.5840 11.5840 11.7455 11.7455 12.8838 12.8838 13.2238 13.2238 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 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 = 0.2000 0.3464 0.2562 ( 18319 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2955 -30.2955 -30.0758 -30.0758 -30.0756 -30.0756 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6370 -21.6370 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9480 -17.9480 -12.0775 -12.0775 -11.9937 -11.9937 -11.6523 -11.6523 -11.5790 -11.5790 -11.4035 -11.4035 -11.2895 -11.2895 -9.6430 -9.6430 -9.5626 -9.5626 -7.9275 -7.9275 -7.8556 -7.8556 -7.1364 -7.1364 -7.0426 -7.0426 -7.0044 -7.0044 -2.7386 -2.7386 -1.9475 -1.9475 -1.8584 -1.8584 -0.7672 -0.7672 0.3762 0.3762 0.8598 0.8598 0.9475 0.9475 1.6953 1.6953 1.8681 1.8681 1.9985 1.9985 2.1813 2.1813 2.2672 2.2672 2.3580 2.3580 2.7861 2.7861 2.9301 2.9301 3.1014 3.1014 3.3198 3.3198 3.5201 3.5201 3.7208 3.7208 3.9600 3.9600 4.0634 4.0634 4.1308 4.1308 4.2528 4.2528 4.9830 4.9830 5.1601 5.1601 5.3990 5.3990 5.5907 5.5907 8.8893 8.8893 9.3248 9.3248 9.5178 9.5178 9.5702 9.5702 10.0738 10.0738 10.2225 10.2225 10.4946 10.4946 11.1497 11.1497 11.4796 11.4796 11.6056 11.6056 11.7036 11.7036 12.7585 12.7585 12.8192 12.8192 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 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 = 0.2000 0.5774-0.0000 ( 18278 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2957 -30.2957 -30.2956 -30.2956 -30.0758 -30.0758 -30.0757 -30.0757 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6370 -21.6370 -21.6370 -21.6370 -21.5698 -21.5698 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9477 -17.9477 -12.0029 -12.0029 -11.9098 -11.9098 -11.7780 -11.7780 -11.5314 -11.5314 -11.4842 -11.4842 -11.2929 -11.2929 -9.6187 -9.6187 -9.5888 -9.5888 -7.9321 -7.9321 -7.8558 -7.8558 -7.1349 -7.1349 -7.0502 -7.0502 -7.0151 -7.0151 -2.7442 -2.7442 -1.9592 -1.9592 -1.8586 -1.8586 -0.6930 -0.6930 0.4897 0.4897 0.7444 0.7444 0.8438 0.8438 1.6649 1.6649 1.7862 1.7862 1.8791 1.8791 2.2823 2.2823 2.3514 2.3514 2.3747 2.3747 2.8948 2.8948 3.0296 3.0296 3.1552 3.1552 3.4477 3.4477 3.6119 3.6119 3.8129 3.8129 3.9229 3.9229 3.9637 3.9637 4.0677 4.0677 4.0863 4.0863 4.8304 4.8304 5.2018 5.2018 5.3738 5.3738 5.6226 5.6226 8.9294 8.9294 9.4265 9.4265 9.5031 9.5031 9.5673 9.5673 10.1145 10.1145 10.2250 10.2250 10.3523 10.3523 11.0096 11.0096 11.4170 11.4170 11.4435 11.4435 12.0831 12.0831 12.3307 12.3307 13.0470 13.0470 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 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 = 0.2000 0.5774 0.2562 ( 18295 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2957 -30.2957 -30.2956 -30.2956 -30.0758 -30.0758 -30.0757 -30.0757 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6370 -21.6370 -21.6370 -21.6370 -21.5698 -21.5698 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9475 -17.9475 -12.0097 -12.0097 -11.9070 -11.9070 -11.7921 -11.7921 -11.5215 -11.5215 -11.4772 -11.4772 -11.2896 -11.2896 -9.6206 -9.6206 -9.5874 -9.5874 -7.9323 -7.9323 -7.8564 -7.8564 -7.1353 -7.1353 -7.0510 -7.0510 -7.0159 -7.0159 -2.7387 -2.7387 -1.9495 -1.9495 -1.8553 -1.8553 -0.6748 -0.6748 0.3923 0.3923 0.7240 0.7240 0.8329 0.8329 1.7224 1.7224 1.8699 1.8699 1.9558 1.9558 2.2416 2.2416 2.2811 2.2811 2.3698 2.3698 2.8571 2.8571 3.0195 3.0195 3.1809 3.1809 3.3968 3.3968 3.6085 3.6085 3.8121 3.8121 3.8872 3.8872 3.9204 3.9204 4.0718 4.0718 4.1707 4.1707 4.9395 4.9395 5.2359 5.2359 5.3627 5.3627 5.5723 5.5723 8.9340 8.9340 9.3581 9.3581 9.4616 9.4616 9.5864 9.5864 10.1807 10.1807 10.3405 10.3405 10.4674 10.4674 11.0517 11.0517 11.3497 11.3497 11.5273 11.5273 12.0211 12.0211 12.2175 12.2175 12.9423 12.9423 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 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 0.2309-0.2562 ( 18299 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2955 -30.2955 -30.2954 -30.2954 -30.0759 -30.0759 -30.0756 -30.0756 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6371 -21.6371 -21.6371 -21.6371 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9487 -17.9487 -12.1934 -12.1934 -12.0070 -12.0070 -11.6242 -11.6242 -11.5376 -11.5376 -11.3742 -11.3742 -11.2566 -11.2566 -9.6614 -9.6614 -9.5405 -9.5405 -7.9194 -7.9194 -7.8546 -7.8546 -7.1381 -7.1381 -7.0276 -7.0276 -6.9866 -6.9866 -2.7379 -2.7379 -1.9429 -1.9429 -1.8631 -1.8631 -0.8951 -0.8951 0.3496 0.3496 1.0830 1.0830 1.1294 1.1294 1.7293 1.7293 1.7675 1.7675 2.0885 2.0885 2.1422 2.1422 2.2217 2.2217 2.3014 2.3014 2.6390 2.6390 2.8929 2.8929 3.0131 3.0131 3.0519 3.0519 3.5258 3.5258 3.7673 3.7673 3.8503 3.8503 4.0822 4.0822 4.2938 4.2938 4.4200 4.4200 4.9815 4.9815 5.0760 5.0760 5.5215 5.5215 5.5943 5.5943 8.8812 8.8812 9.3614 9.3614 9.4855 9.4855 9.5766 9.5766 9.8336 9.8336 10.0550 10.0550 10.4966 10.4966 11.3867 11.3867 11.5905 11.5905 11.6639 11.6639 11.7884 11.7884 12.2453 12.2453 13.1234 13.1234 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 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 0.4619-0.2562 ( 18286 PWs) bands (ev): -68.2927 -68.2927 -68.2927 -68.2927 -39.8057 -39.8057 -39.8056 -39.8056 -30.2956 -30.2956 -30.2956 -30.2956 -30.0758 -30.0758 -30.0757 -30.0757 -23.8520 -23.8520 -23.8520 -23.8520 -23.7884 -23.7884 -23.7884 -23.7884 -23.7673 -23.7673 -23.7673 -23.7673 -21.6370 -21.6370 -21.6370 -21.6370 -21.5697 -21.5697 -21.5697 -21.5697 -21.5375 -21.5375 -21.5375 -21.5375 -21.5286 -21.5286 -21.5286 -21.5286 -17.9478 -17.9478 -12.0724 -12.0724 -11.9411 -11.9411 -11.6986 -11.6986 -11.5594 -11.5594 -11.4600 -11.4600 -11.2641 -11.2641 -9.6384 -9.6384 -9.5682 -9.5682 -7.9310 -7.9310 -7.8550 -7.8550 -7.1363 -7.1363 -7.0558 -7.0558 -6.9981 -6.9981 -2.7390 -2.7390 -1.9506 -1.9506 -1.8553 -1.8553 -0.7345 -0.7345 0.3669 0.3669 0.8248 0.8248 0.9435 0.9435 1.6951 1.6951 1.8544 1.8544 1.9843 1.9843 2.2066 2.2066 2.2399 2.2399 2.3684 2.3684 2.6939 2.6939 2.9873 2.9873 3.2379 3.2379 3.3716 3.3716 3.4784 3.4784 3.8443 3.8443 3.9004 3.9004 4.0119 4.0119 4.0957 4.0957 4.2323 4.2323 5.0586 5.0586 5.1029 5.1029 5.3820 5.3820 5.5825 5.5825 8.8467 8.8467 9.3159 9.3159 9.4702 9.4702 9.6711 9.6711 10.1729 10.1729 10.2712 10.2712 10.4682 10.4682 10.9434 10.9434 11.5026 11.5026 11.6771 11.6771 11.7920 11.7920 12.3022 12.3022 13.1896 13.1896 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 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 6.1938 ev ! total energy = -1547.09529357 Ry Harris-Foulkes estimate = -1547.09529357 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1146.05756746 Ry hartree contribution = 628.66466618 Ry xc contribution = -209.57474473 Ry ewald contribution = -820.12764756 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file RbInxWO4x2.save init_run : 8.29s CPU 4.62s WALL ( 1 calls) electrons : 238.77s CPU 167.02s WALL ( 1 calls) Called by init_run: wfcinit : 6.12s CPU 3.32s WALL ( 1 calls) potinit : 0.24s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 192.35s CPU 141.67s WALL ( 14 calls) sum_band : 34.14s CPU 18.14s WALL ( 14 calls) v_of_rho : 0.39s CPU 0.20s WALL ( 15 calls) v_h : 0.07s CPU 0.04s WALL ( 15 calls) v_xc : 0.32s CPU 0.16s WALL ( 15 calls) newd : 12.20s CPU 7.15s WALL ( 15 calls) mix_rho : 0.27s CPU 0.15s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.58s CPU 0.33s WALL ( 348 calls) cegterg : 182.90s CPU 136.75s WALL ( 168 calls) Called by sum_band: sum_band:bec : 2.14s CPU 1.10s WALL ( 168 calls) addusdens : 1.67s CPU 1.09s WALL ( 14 calls) Called by *egterg: h_psi : 123.18s CPU 83.15s WALL ( 737 calls) s_psi : 7.94s CPU 5.89s WALL ( 737 calls) g_psi : 0.21s CPU 0.16s WALL ( 557 calls) cdiaghg : 31.14s CPU 29.23s WALL ( 725 calls) cegterg:over : 7.46s CPU 7.38s WALL ( 557 calls) cegterg:upda : 7.46s CPU 6.09s WALL ( 557 calls) cegterg:last : 2.72s CPU 2.70s WALL ( 185 calls) cdiaghg:chol : 1.47s CPU 1.45s WALL ( 725 calls) cdiaghg:inve : 1.17s CPU 1.08s WALL ( 725 calls) cdiaghg:para : 2.26s CPU 2.24s WALL ( 1450 calls) Called by h_psi: h_psi:vloc : 99.77s CPU 66.77s WALL ( 737 calls) h_psi:vnl : 23.06s CPU 16.13s WALL ( 737 calls) add_vuspsi : 12.92s CPU 9.05s WALL ( 737 calls) General routines calbec : 15.85s CPU 10.00s WALL ( 905 calls) fft : 0.87s CPU 0.47s WALL ( 449 calls) ffts : 0.15s CPU 0.08s WALL ( 116 calls) fftw : 115.27s CPU 74.22s WALL ( 340868 calls) interpolate : 0.28s CPU 0.15s WALL ( 116 calls) Parallel routines fft_scatter : 80.43s CPU 54.39s WALL ( 341433 calls) PWSCF : 4m15.59s CPU 3m 7.96s WALL This run was terminated on: 20:32:49 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=