Program PWSCF v.5.4.0 starts on 28Mar2017 at 18:51:18 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 Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized file I.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 30 18 5 2780 1260 183 Max 31 19 6 2801 1279 192 Sum 2221 1303 367 201039 91515 13513 bravais-lattice index = 14 lattice parameter (alat) = 9.9664 a.u. unit-cell volume = 2039.6107 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 4 number of electrons = 132.00 number of Kohn-Sham states= 158 kinetic-energy cutoff = 48.0000 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)= 9.966415 celldm(2)= 1.000000 celldm(3)= 2.379029 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 2.379029 ) 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 0.420340 ) 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 Sn read from file: /users/gautes/Pseudo/Sn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 9499e19b89e678f7f9f46ad7de03aa82 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 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 1247 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. # 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) Sn 14.00 118.71000 Sn( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no inversion) found (note: 6 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [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 ) double point group D_3 (32) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' G_4 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 G_6 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] 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 0.1401132), wk = 0.0266667 k( 3) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0800000 k( 4) = ( 0.0000000 0.2309401 0.1401132), wk = 0.0800000 k( 5) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0800000 k( 6) = ( 0.0000000 0.4618802 0.1401132), wk = 0.0800000 k( 7) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0800000 k( 8) = ( 0.2000000 0.3464102 0.1401132), wk = 0.1600000 k( 9) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0800000 k( 10) = ( 0.2000000 0.5773503 0.1401132), wk = 0.1600000 k( 11) = ( 0.0000000 0.2309401 -0.1401132), wk = 0.0800000 k( 12) = ( 0.0000000 0.4618802 -0.1401132), 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: 201039 G-vectors FFT dimensions: ( 60, 60, 135) Smooth grid: 91515 G-vectors FFT dimensions: ( 45, 45, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.81 Mb ( 338, 158) NL pseudopotentials 0.96 Mb ( 169, 372) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2782) G-vector shells 0.01 Mb ( 1352) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.26 Mb ( 338, 632) Each subspace H/S matrix 0.17 Mb ( 105, 105) Each matrix 1.79 Mb ( 372, 2, 158) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 131.95194, renormalised to 132.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 9.0 secs per-process dynamical memory: 11.2 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 total cpu time spent up to now is 19.9 secs total energy = -894.52483205 Ry Harris-Foulkes estimate = -900.02343528 Ry estimated scf accuracy < 7.14301766 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 4.4 total cpu time spent up to now is 33.5 secs total energy = -896.49759070 Ry Harris-Foulkes estimate = -901.46844726 Ry estimated scf accuracy < 10.76596413 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.41E-03, avg # of iterations = 3.6 total cpu time spent up to now is 42.9 secs total energy = -897.88624089 Ry Harris-Foulkes estimate = -898.02603944 Ry estimated scf accuracy < 0.50603622 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.83E-04, avg # of iterations = 5.4 total cpu time spent up to now is 58.8 secs total energy = -898.59953720 Ry Harris-Foulkes estimate = -898.64512561 Ry estimated scf accuracy < 0.13276497 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-04, avg # of iterations = 2.0 total cpu time spent up to now is 67.2 secs total energy = -898.59952391 Ry Harris-Foulkes estimate = -898.60751594 Ry estimated scf accuracy < 0.02741533 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-05, avg # of iterations = 4.4 total cpu time spent up to now is 79.8 secs total energy = -898.60910086 Ry Harris-Foulkes estimate = -898.60930311 Ry estimated scf accuracy < 0.00064994 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-07, avg # of iterations = 8.2 total cpu time spent up to now is 95.9 secs total energy = -898.60916079 Ry Harris-Foulkes estimate = -898.60927211 Ry estimated scf accuracy < 0.00051482 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.90E-07, avg # of iterations = 1.0 total cpu time spent up to now is 105.1 secs total energy = -898.60913822 Ry Harris-Foulkes estimate = -898.60918671 Ry estimated scf accuracy < 0.00029547 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.24E-07, avg # of iterations = 1.2 total cpu time spent up to now is 112.9 secs total energy = -898.60911553 Ry Harris-Foulkes estimate = -898.60915825 Ry estimated scf accuracy < 0.00014953 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-07, avg # of iterations = 3.0 total cpu time spent up to now is 122.3 secs total energy = -898.60913061 Ry Harris-Foulkes estimate = -898.60913466 Ry estimated scf accuracy < 0.00002433 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-08, avg # of iterations = 3.2 total cpu time spent up to now is 132.9 secs total energy = -898.60913551 Ry Harris-Foulkes estimate = -898.60913742 Ry estimated scf accuracy < 0.00000607 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-09, avg # of iterations = 2.7 total cpu time spent up to now is 141.9 secs total energy = -898.60913604 Ry Harris-Foulkes estimate = -898.60913639 Ry estimated scf accuracy < 0.00000145 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-09, avg # of iterations = 3.0 total cpu time spent up to now is 152.1 secs total energy = -898.60913611 Ry Harris-Foulkes estimate = -898.60913629 Ry estimated scf accuracy < 0.00000048 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.65E-10, avg # of iterations = 3.0 total cpu time spent up to now is 161.3 secs total energy = -898.60913614 Ry Harris-Foulkes estimate = -898.60913617 Ry estimated scf accuracy < 0.00000005 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-11, avg # of iterations = 4.1 total cpu time spent up to now is 174.3 secs total energy = -898.60913618 Ry Harris-Foulkes estimate = -898.60913619 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.77E-11, avg # of iterations = 1.0 total cpu time spent up to now is 182.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 11345 PWs) bands (ev): -19.5343 -19.5343 -19.5326 -19.5326 -17.0402 -17.0402 -17.0354 -17.0354 -16.6156 -16.6156 -16.6155 -16.6155 -16.5527 -16.5527 -16.5526 -16.5526 -15.3008 -15.3008 -15.3004 -15.3004 -15.2642 -15.2642 -15.2639 -15.2639 -14.4840 -14.4840 -14.4840 -14.4840 -13.4903 -13.4903 -13.4851 -13.4851 -13.1214 -13.1214 -13.1192 -13.1192 -12.9092 -12.9092 -12.9074 -12.9074 -10.8028 -10.8028 -10.7970 -10.7970 -10.7355 -10.7355 -10.7297 -10.7297 -8.7081 -8.7081 -8.7042 -8.7042 -4.2638 -4.2638 -4.2327 -4.2327 -3.4269 -3.4269 -3.4027 -3.4027 -3.3729 -3.3729 -3.3672 -3.3672 -2.9138 -2.9138 -2.9088 -2.9088 -1.8744 -1.8744 -1.8683 -1.8683 -1.5676 -1.5676 -1.5614 -1.5614 -1.1252 -1.1252 -0.9125 -0.9125 0.1585 0.1585 0.1955 0.1955 0.2544 0.2544 0.3006 0.3006 2.2537 2.2537 2.2563 2.2563 2.2689 2.2689 2.2707 2.2707 2.7187 2.7187 2.8185 2.8185 2.8428 2.8428 2.8587 2.8587 2.8722 2.8722 2.8832 2.8832 3.1867 3.1867 3.1907 3.1907 3.2778 3.2778 3.2833 3.2833 3.3009 3.3009 3.3035 3.3035 3.3171 3.3171 3.4673 3.4673 4.2492 4.2492 4.2577 4.2577 4.2875 4.2875 4.2903 4.2903 5.1585 5.1585 5.2976 5.2976 9.2138 9.2138 9.3151 9.3151 10.1641 10.1641 10.2421 10.2421 10.4412 10.4412 10.5396 10.5396 10.5609 10.5609 11.5592 11.5592 11.5977 11.5977 11.9483 11.9483 13.5211 13.5213 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 11374 PWs) bands (ev): -19.5339 -19.5339 -19.5331 -19.5331 -17.0390 -17.0390 -17.0366 -17.0366 -16.6158 -16.6157 -16.6154 -16.6153 -16.5529 -16.5529 -16.5525 -16.5525 -15.3008 -15.3006 -15.3006 -15.3003 -15.2643 -15.2641 -15.2640 -15.2638 -14.4841 -14.4841 -14.4840 -14.4840 -13.4890 -13.4890 -13.4864 -13.4864 -13.1214 -13.1203 -13.1203 -13.1191 -12.9094 -12.9085 -12.9081 -12.9072 -10.8021 -10.8006 -10.7992 -10.7977 -10.7347 -10.7334 -10.7318 -10.7305 -8.7072 -8.7071 -8.7052 -8.7052 -4.2569 -4.2553 -4.2414 -4.2397 -3.4160 -3.4088 -3.3990 -3.3914 -3.3863 -3.3842 -3.3788 -3.3764 -2.9151 -2.9124 -2.9107 -2.9083 -1.8921 -1.8888 -1.8534 -1.8506 -1.5905 -1.5871 -1.5412 -1.5385 -1.0730 -1.0729 -0.9668 -0.9666 0.1406 0.1591 0.1952 0.2137 0.2346 0.2578 0.2976 0.3206 2.2435 2.2454 2.2510 2.2525 2.2708 2.2736 2.2786 2.2809 2.7624 2.7630 2.8255 2.8316 2.8375 2.8383 2.8455 2.8502 2.8519 2.8556 2.8703 2.8760 3.2152 3.2154 3.2391 3.2415 3.2590 3.2590 3.2648 3.2800 3.2842 3.2908 3.3037 3.3208 3.3281 3.3351 3.3868 3.3907 4.2536 4.2613 4.2657 4.2724 4.2731 4.2779 4.2845 4.2883 5.1989 5.1996 5.2678 5.2684 9.2256 9.2413 9.2741 9.2919 10.1408 10.1722 10.2057 10.2323 10.4987 10.5096 10.5919 10.6022 10.6440 10.6482 11.0851 11.0870 11.8896 11.8905 11.9529 11.9534 13.4768 13.4778 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11455 PWs) bands (ev): -19.5331 -19.5331 -19.5319 -19.5319 -17.0975 -17.0957 -17.0758 -17.0739 -16.5882 -16.5877 -16.5765 -16.5760 -16.4406 -16.4393 -16.3778 -16.3763 -15.3374 -15.3369 -15.2980 -15.2978 -15.2788 -15.2785 -15.2589 -15.2586 -14.5088 -14.5088 -14.4776 -14.4774 -13.4556 -13.4537 -13.4416 -13.4396 -13.3523 -13.3514 -13.3412 -13.3401 -13.0087 -13.0080 -12.9899 -12.9893 -10.9479 -10.9423 -10.9126 -10.9071 -10.7886 -10.7852 -10.7846 -10.7813 -8.1872 -8.1839 -8.1772 -8.1744 -4.2623 -4.2574 -4.2467 -4.2461 -3.4248 -3.4226 -3.4041 -3.4003 -3.3950 -3.3929 -3.3822 -3.3794 -2.8074 -2.8000 -2.6200 -2.6181 -2.2255 -2.1785 -2.1408 -2.1042 -1.5759 -1.5525 -1.4144 -1.3980 -0.8440 -0.8422 -0.7453 -0.7351 0.1908 0.2056 0.2283 0.2532 0.3131 0.3265 0.3319 0.3387 1.7155 1.7179 1.7251 1.7265 2.0847 2.0925 2.1278 2.1396 2.4593 2.4655 2.4811 2.4862 2.5906 2.6062 2.6536 2.6659 2.8559 2.8563 2.9182 2.9194 3.1971 3.1977 3.2017 3.2020 3.2109 3.2151 3.2593 3.2667 3.3609 3.3614 3.4045 3.4067 3.4377 3.4398 3.5704 3.5799 4.1910 4.1944 4.2216 4.2284 4.2477 4.2505 4.2993 4.3026 5.6365 5.6398 5.7010 5.7051 9.2035 9.2400 9.5930 9.6388 10.0050 10.0361 10.1722 10.2613 10.4241 10.5228 10.6502 10.7037 11.0444 11.0617 11.7998 11.8005 11.9429 11.9455 12.1866 12.1874 13.3008 13.3064 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 11428 PWs) bands (ev): -19.5328 -19.5328 -19.5322 -19.5322 -17.0970 -17.0961 -17.0754 -17.0744 -16.5880 -16.5878 -16.5764 -16.5762 -16.4403 -16.4396 -16.3774 -16.3767 -15.3373 -15.3370 -15.2980 -15.2978 -15.2787 -15.2786 -15.2588 -15.2586 -14.5088 -14.5088 -14.4775 -14.4774 -13.4552 -13.4542 -13.4411 -13.4401 -13.3521 -13.3516 -13.3409 -13.3404 -13.0085 -13.0082 -12.9897 -12.9894 -10.9465 -10.9437 -10.9112 -10.9084 -10.7876 -10.7856 -10.7842 -10.7823 -8.1864 -8.1848 -8.1765 -8.1751 -4.2589 -4.2543 -4.2513 -4.2483 -3.4221 -3.4153 -3.4048 -3.4022 -3.3985 -3.3934 -3.3857 -3.3792 -2.8059 -2.8022 -2.6197 -2.6187 -2.2132 -2.1897 -2.1306 -2.1124 -1.5716 -1.5599 -1.4112 -1.4031 -0.8256 -0.8094 -0.7744 -0.7580 0.1902 0.1982 0.2390 0.2520 0.3069 0.3132 0.3429 0.3491 1.7183 1.7204 1.7231 1.7247 2.0936 2.1023 2.1149 2.1256 2.4603 2.4657 2.4709 2.4758 2.6148 2.6310 2.6448 2.6590 2.8733 2.8753 2.9059 2.9069 3.1849 3.1896 3.1957 3.1984 3.2261 3.2347 3.2506 3.2592 3.3707 3.3720 3.3901 3.3911 3.4705 3.4743 3.5348 3.5418 4.1961 4.2007 4.2117 4.2182 4.2631 4.2670 4.2884 4.2919 5.6545 5.6581 5.6867 5.6906 9.2113 9.2295 9.6028 9.6255 10.0090 10.0236 10.2059 10.2488 10.4472 10.4927 10.6777 10.7023 11.1471 11.1617 11.4502 11.4589 12.1663 12.1720 12.2053 12.2090 13.2575 13.2730 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11439 PWs) bands (ev): -19.5310 -19.5310 -19.5307 -19.5307 -17.1385 -17.1380 -17.1290 -17.1286 -16.5829 -16.5819 -16.5797 -16.5787 -16.1095 -16.1088 -16.0615 -16.0611 -15.3630 -15.3623 -15.3366 -15.3361 -15.2908 -15.2904 -15.2508 -15.2498 -14.5392 -14.5390 -14.4927 -14.4922 -14.0280 -14.0276 -14.0070 -14.0064 -13.1942 -13.1907 -13.1904 -13.1873 -12.9950 -12.9898 -12.9707 -12.9657 -11.2203 -11.2172 -11.1969 -11.1938 -10.8126 -10.8119 -10.8110 -10.8102 -7.3374 -7.3338 -7.3305 -7.3272 -4.2658 -4.2657 -4.2523 -4.2446 -3.4350 -3.4315 -3.4068 -3.4011 -3.3968 -3.3949 -3.3883 -3.3818 -2.8818 -2.8712 -2.8672 -2.8559 -2.1850 -2.1553 -2.0051 -1.9726 -1.5835 -1.5580 -1.3283 -1.2943 -0.5584 -0.5580 -0.5101 -0.5080 0.2514 0.2697 0.2773 0.3048 0.3899 0.4187 0.4315 0.4659 1.2444 1.2596 1.2609 1.2807 1.5558 1.5579 1.6942 1.6987 2.1884 2.1973 2.2146 2.2245 2.3399 2.3406 2.3509 2.3509 2.8756 2.8766 2.9587 2.9608 3.0594 3.0606 3.0731 3.0751 3.1213 3.1216 3.1842 3.1847 3.5035 3.5041 3.5170 3.5177 3.5411 3.5442 3.5898 3.5927 4.0383 4.0408 4.1227 4.1255 4.2533 4.2549 4.3478 4.3491 6.1912 6.1935 6.2042 6.2068 9.4921 9.5035 9.6801 9.7144 10.2157 10.2604 10.2645 10.3003 10.5289 10.5718 10.7827 10.8224 11.9169 11.9169 12.3014 12.3197 12.4598 12.4639 12.6263 12.6266 13.1930 13.2163 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 11470 PWs) bands (ev): -19.5310 -19.5310 -19.5308 -19.5308 -17.1384 -17.1381 -17.1289 -17.1287 -16.5827 -16.5822 -16.5795 -16.5790 -16.1093 -16.1090 -16.0614 -16.0612 -15.3629 -15.3625 -15.3364 -15.3362 -15.2907 -15.2905 -15.2505 -15.2500 -14.5391 -14.5391 -14.4926 -14.4923 -14.0279 -14.0277 -14.0068 -14.0066 -13.1933 -13.1913 -13.1898 -13.1881 -12.9937 -12.9911 -12.9695 -12.9670 -11.2196 -11.2180 -11.1961 -11.1946 -10.8123 -10.8115 -10.8114 -10.8105 -7.3365 -7.3347 -7.3297 -7.3280 -4.2650 -4.2580 -4.2573 -4.2484 -3.4320 -3.4227 -3.4166 -3.4076 -3.3950 -3.3928 -3.3853 -3.3835 -2.8799 -2.8749 -2.8639 -2.8585 -2.1775 -2.1627 -1.9966 -1.9803 -1.5776 -1.5648 -1.3199 -1.3029 -0.5473 -0.5460 -0.5217 -0.5198 0.2552 0.2636 0.2851 0.2981 0.3965 0.4110 0.4408 0.4579 1.2478 1.2559 1.2643 1.2747 1.5880 1.5925 1.6567 1.6622 2.1991 2.2085 2.2117 2.2216 2.3415 2.3422 2.3468 2.3478 2.8966 2.8979 2.9383 2.9402 3.0616 3.0630 3.0690 3.0707 3.1361 3.1373 3.1678 3.1686 3.5050 3.5061 3.5106 3.5122 3.5562 3.5590 3.5798 3.5818 4.0581 4.0617 4.0996 4.1034 4.2786 4.2806 4.3252 4.3270 6.1946 6.1970 6.2011 6.2036 9.4955 9.5011 9.6904 9.7075 10.2256 10.2484 10.2744 10.2959 10.5396 10.5610 10.7938 10.8138 11.9546 11.9753 12.1105 12.1306 12.6257 12.6324 12.6735 12.6751 13.1308 13.1544 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11443 PWs) bands (ev): -19.5314 -19.5314 -19.5310 -19.5310 -17.1626 -17.1626 -17.0901 -17.0901 -16.5917 -16.5915 -16.5390 -16.5388 -16.2409 -16.2404 -16.1120 -16.1113 -15.3612 -15.3608 -15.3195 -15.3193 -15.3023 -15.3017 -15.2363 -15.2360 -14.5364 -14.5363 -14.4782 -14.4779 -14.0089 -14.0088 -13.7465 -13.7464 -13.2937 -13.2933 -13.1808 -13.1807 -13.0256 -13.0253 -12.9589 -12.9583 -11.2938 -11.2921 -11.2346 -11.2330 -10.7109 -10.7108 -10.6696 -10.6694 -7.5195 -7.5178 -7.5090 -7.5079 -4.2646 -4.2605 -4.2535 -4.2492 -3.4233 -3.4194 -3.4180 -3.4158 -3.3998 -3.3991 -3.3873 -3.3852 -2.9031 -2.8923 -2.6720 -2.6715 -2.2906 -2.2890 -2.1322 -2.1277 -1.4528 -1.4202 -1.1690 -1.1397 -0.6584 -0.6453 -0.6113 -0.6062 0.2459 0.2462 0.3265 0.3362 0.3726 0.3820 0.4334 0.4502 1.1598 1.1614 1.1853 1.1890 1.6220 1.6289 1.7492 1.7574 2.3084 2.3090 2.3332 2.3339 2.5837 2.5954 2.6127 2.6249 2.6980 2.7035 2.8097 2.8129 3.0889 3.0924 3.1361 3.1388 3.2373 3.2388 3.2761 3.2816 3.3920 3.3925 3.4353 3.4365 3.5155 3.5195 3.5698 3.5726 4.0721 4.0748 4.1009 4.1064 4.2689 4.2720 4.3709 4.3732 6.1072 6.1073 6.1269 6.1275 9.2697 9.2726 9.7957 9.8015 9.9773 9.9845 10.3556 10.3889 10.5963 10.6057 10.8308 10.8479 11.7141 11.7160 12.2356 12.2536 12.3796 12.3807 12.5751 12.5826 13.0840 13.1017 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 11463 PWs) bands (ev): -19.5313 -19.5313 -19.5311 -19.5311 -17.1626 -17.1626 -17.0901 -17.0901 -16.5916 -16.5915 -16.5389 -16.5389 -16.2408 -16.2405 -16.1118 -16.1114 -15.3611 -15.3609 -15.3195 -15.3194 -15.3022 -15.3018 -15.2362 -15.2361 -14.5364 -14.5363 -14.4781 -14.4780 -14.0089 -14.0088 -13.7465 -13.7464 -13.2936 -13.2934 -13.1808 -13.1808 -13.0255 -13.0254 -12.9588 -12.9585 -11.2933 -11.2924 -11.2343 -11.2335 -10.7109 -10.7108 -10.6696 -10.6695 -7.5190 -7.5182 -7.5088 -7.5082 -4.2629 -4.2596 -4.2544 -4.2512 -3.4275 -3.4227 -3.4179 -3.4129 -3.4004 -3.3942 -3.3857 -3.3847 -2.9005 -2.8951 -2.6725 -2.6723 -2.2904 -2.2896 -2.1313 -2.1290 -1.4444 -1.4281 -1.1627 -1.1480 -0.6527 -0.6438 -0.6144 -0.6086 0.2463 0.2466 0.3310 0.3357 0.3741 0.3793 0.4356 0.4444 1.1603 1.1612 1.1863 1.1882 1.6503 1.6576 1.7145 1.7225 2.3138 2.3144 2.3281 2.3287 2.5916 2.6000 2.6115 2.6199 2.7288 2.7330 2.7852 2.7886 3.0983 3.1018 3.1215 3.1246 3.2468 3.2494 3.2662 3.2708 3.4042 3.4051 3.4257 3.4269 3.5290 3.5319 3.5562 3.5581 4.0777 4.0812 4.0932 4.0980 4.2953 4.2982 4.3462 4.3487 6.1123 6.1129 6.1222 6.1229 9.2710 9.2726 9.7992 9.8022 9.9790 9.9836 10.3655 10.3831 10.5963 10.6040 10.8353 10.8454 11.7754 11.7901 11.9822 11.9989 12.5713 12.5840 12.6209 12.6379 13.0612 13.0803 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 11473 PWs) bands (ev): -19.5304 -19.5304 -19.5303 -19.5303 -17.1958 -17.1958 -17.0974 -17.0974 -16.5768 -16.5766 -16.5207 -16.5205 -16.1208 -16.1208 -15.8960 -15.8959 -15.3519 -15.3517 -15.3429 -15.3424 -15.3020 -15.3014 -15.2323 -15.2318 -14.5443 -14.5442 -14.5027 -14.5026 -14.3712 -14.3706 -13.9642 -13.9640 -13.3325 -13.3323 -13.1152 -13.1149 -12.8952 -12.8909 -12.8891 -12.8845 -11.5314 -11.5312 -11.4656 -11.4654 -10.6495 -10.6484 -10.6117 -10.6105 -7.0835 -7.0834 -7.0633 -7.0628 -4.2693 -4.2645 -4.2479 -4.2468 -3.4412 -3.4264 -3.4126 -3.4119 -3.4098 -3.3971 -3.3832 -3.3813 -3.2898 -3.2767 -3.0673 -3.0657 -1.8135 -1.7943 -1.5185 -1.4997 -1.4225 -1.4188 -1.3575 -1.3548 -0.6649 -0.6382 -0.6180 -0.5974 0.2067 0.2139 0.2645 0.2648 0.4489 0.4603 0.5023 0.5301 0.9655 0.9827 0.9984 1.0074 1.3180 1.3200 1.4984 1.4986 2.3168 2.3171 2.3279 2.3300 2.5356 2.5399 2.5668 2.5771 2.7949 2.7976 2.8975 2.8987 2.9032 2.9073 2.9331 2.9363 3.1460 3.1503 3.1583 3.1627 3.4370 3.4370 3.4395 3.4406 3.5609 3.5619 3.5796 3.5807 3.9767 3.9770 4.0230 4.0232 4.2840 4.2860 4.4169 4.4175 6.3702 6.3714 6.3779 6.3794 9.2610 9.2617 9.8485 9.8614 9.9798 9.9939 10.5634 10.5999 10.7551 10.7774 10.7887 10.8130 12.3911 12.4275 12.6382 12.6434 12.7304 12.7445 12.8108 12.8220 13.1191 13.1289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1401 ( 11465 PWs) bands (ev): -19.5304 -19.5304 -19.5304 -19.5304 -17.1958 -17.1958 -17.0974 -17.0974 -16.5767 -16.5766 -16.5206 -16.5205 -16.1208 -16.1208 -15.8960 -15.8959 -15.3519 -15.3518 -15.3428 -15.3425 -15.3018 -15.3016 -15.2321 -15.2319 -14.5443 -14.5442 -14.5027 -14.5026 -14.3711 -14.3708 -13.9641 -13.9640 -13.3325 -13.3323 -13.1151 -13.1150 -12.8941 -12.8919 -12.8880 -12.8857 -11.5313 -11.5313 -11.4656 -11.4655 -10.6492 -10.6486 -10.6114 -10.6109 -7.0834 -7.0834 -7.0632 -7.0629 -4.2667 -4.2606 -4.2533 -4.2480 -3.4342 -3.4232 -3.4169 -3.4105 -3.4029 -3.3975 -3.3897 -3.3887 -3.2869 -3.2803 -3.0669 -3.0661 -1.8078 -1.7982 -1.5134 -1.5039 -1.4218 -1.4197 -1.3579 -1.3565 -0.6580 -0.6444 -0.6135 -0.6029 0.2084 0.2120 0.2645 0.2654 0.4552 0.4627 0.5034 0.5190 0.9721 0.9851 0.9914 1.0005 1.3597 1.3643 1.4493 1.4534 2.3197 2.3198 2.3306 2.3315 2.5447 2.5512 2.5603 2.5698 2.8202 2.8222 2.8720 2.8735 2.9093 2.9121 2.9275 2.9303 3.1478 3.1521 3.1549 3.1592 3.4340 3.4368 3.4385 3.4412 3.5669 3.5671 3.5767 3.5775 3.9879 3.9889 4.0113 4.0124 4.3171 4.3188 4.3836 4.3847 6.3709 6.3716 6.3776 6.3785 9.2627 9.2632 9.8546 9.8612 9.9830 9.9901 10.5726 10.5910 10.7618 10.7762 10.7888 10.8042 12.4132 12.4413 12.5215 12.5313 12.8100 12.8335 12.9087 12.9281 13.0991 13.1170 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2309-0.1401 ( 11428 PWs) bands (ev): -19.5328 -19.5328 -19.5322 -19.5322 -17.0970 -17.0961 -17.0754 -17.0744 -16.5880 -16.5878 -16.5764 -16.5762 -16.4403 -16.4396 -16.3774 -16.3767 -15.3373 -15.3370 -15.2980 -15.2978 -15.2787 -15.2786 -15.2588 -15.2586 -14.5088 -14.5088 -14.4775 -14.4774 -13.4552 -13.4542 -13.4411 -13.4401 -13.3521 -13.3516 -13.3409 -13.3404 -13.0085 -13.0082 -12.9897 -12.9894 -10.9465 -10.9437 -10.9112 -10.9084 -10.7876 -10.7856 -10.7842 -10.7823 -8.1864 -8.1848 -8.1765 -8.1751 -4.2589 -4.2543 -4.2513 -4.2483 -3.4221 -3.4153 -3.4048 -3.4022 -3.3985 -3.3934 -3.3857 -3.3792 -2.8059 -2.8022 -2.6197 -2.6187 -2.2132 -2.1897 -2.1306 -2.1124 -1.5716 -1.5599 -1.4112 -1.4031 -0.8256 -0.8094 -0.7744 -0.7580 0.1902 0.1982 0.2390 0.2520 0.3069 0.3132 0.3429 0.3491 1.7183 1.7204 1.7231 1.7247 2.0936 2.1023 2.1149 2.1256 2.4603 2.4657 2.4709 2.4758 2.6148 2.6310 2.6448 2.6590 2.8733 2.8753 2.9059 2.9069 3.1849 3.1896 3.1957 3.1984 3.2261 3.2347 3.2507 3.2592 3.3707 3.3720 3.3901 3.3911 3.4705 3.4743 3.5348 3.5418 4.1961 4.2007 4.2117 4.2182 4.2631 4.2670 4.2884 4.2919 5.6545 5.6581 5.6867 5.6906 9.2113 9.2295 9.6028 9.6255 10.0091 10.0236 10.2059 10.2488 10.4472 10.4927 10.6777 10.7023 11.1471 11.1617 11.4502 11.4589 12.1663 12.1720 12.2053 12.2090 13.2576 13.2731 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4619-0.1401 ( 11470 PWs) bands (ev): -19.5310 -19.5310 -19.5308 -19.5308 -17.1384 -17.1381 -17.1289 -17.1287 -16.5827 -16.5822 -16.5795 -16.5790 -16.1093 -16.1090 -16.0614 -16.0612 -15.3629 -15.3625 -15.3364 -15.3362 -15.2907 -15.2905 -15.2505 -15.2500 -14.5391 -14.5391 -14.4926 -14.4923 -14.0279 -14.0277 -14.0068 -14.0066 -13.1933 -13.1913 -13.1898 -13.1881 -12.9937 -12.9911 -12.9695 -12.9670 -11.2196 -11.2180 -11.1961 -11.1946 -10.8123 -10.8115 -10.8114 -10.8105 -7.3365 -7.3347 -7.3297 -7.3280 -4.2650 -4.2580 -4.2573 -4.2484 -3.4320 -3.4227 -3.4166 -3.4076 -3.3950 -3.3928 -3.3853 -3.3835 -2.8799 -2.8749 -2.8639 -2.8585 -2.1775 -2.1627 -1.9966 -1.9803 -1.5776 -1.5648 -1.3199 -1.3029 -0.5473 -0.5460 -0.5217 -0.5198 0.2552 0.2636 0.2851 0.2981 0.3965 0.4110 0.4408 0.4579 1.2478 1.2559 1.2643 1.2747 1.5880 1.5925 1.6567 1.6622 2.1991 2.2085 2.2117 2.2216 2.3415 2.3422 2.3468 2.3478 2.8966 2.8979 2.9383 2.9402 3.0616 3.0630 3.0690 3.0707 3.1361 3.1373 3.1678 3.1686 3.5050 3.5061 3.5106 3.5122 3.5563 3.5590 3.5798 3.5818 4.0581 4.0617 4.0996 4.1034 4.2786 4.2806 4.3252 4.3270 6.1946 6.1970 6.2011 6.2036 9.4955 9.5011 9.6904 9.7075 10.2256 10.2484 10.2744 10.2959 10.5396 10.5610 10.7938 10.8138 11.9546 11.9753 12.1105 12.1306 12.6258 12.6325 12.6734 12.6750 13.1306 13.1540 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.7536 ev ! total energy = -898.60913617 Ry Harris-Foulkes estimate = -898.60913618 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -593.93341984 Ry hartree contribution = 373.30766812 Ry xc contribution = -258.33998150 Ry ewald contribution = -419.64340296 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file RbSnIO6.save init_run : 8.65s CPU 4.82s WALL ( 1 calls) electrons : 259.61s CPU 173.28s WALL ( 1 calls) Called by init_run: wfcinit : 6.66s CPU 3.62s WALL ( 1 calls) potinit : 0.24s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 202.72s CPU 142.90s WALL ( 16 calls) sum_band : 47.41s CPU 24.99s WALL ( 16 calls) v_of_rho : 0.58s CPU 0.31s WALL ( 17 calls) v_h : 0.02s CPU 0.01s WALL ( 17 calls) v_xc : 0.56s CPU 0.29s WALL ( 17 calls) newd : 8.66s CPU 4.92s WALL ( 17 calls) mix_rho : 0.39s CPU 0.21s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.25s WALL ( 396 calls) cegterg : 196.76s CPU 139.72s WALL ( 192 calls) Called by sum_band: sum_band:bec : 5.74s CPU 2.92s WALL ( 192 calls) addusdens : 3.60s CPU 2.25s WALL ( 16 calls) Called by *egterg: h_psi : 130.62s CPU 81.78s WALL ( 869 calls) s_psi : 11.96s CPU 8.24s WALL ( 869 calls) g_psi : 0.12s CPU 0.10s WALL ( 665 calls) cdiaghg : 39.76s CPU 36.98s WALL ( 857 calls) cegterg:over : 5.76s CPU 5.75s WALL ( 665 calls) cegterg:upda : 5.85s CPU 4.36s WALL ( 665 calls) cegterg:last : 1.56s CPU 1.54s WALL ( 192 calls) cdiaghg:chol : 1.89s CPU 1.82s WALL ( 857 calls) cdiaghg:inve : 1.38s CPU 1.35s WALL ( 857 calls) cdiaghg:para : 3.06s CPU 2.87s WALL ( 1714 calls) Called by h_psi: h_psi:vloc : 106.96s CPU 65.74s WALL ( 869 calls) h_psi:vnl : 23.47s CPU 15.90s WALL ( 869 calls) add_vuspsi : 12.65s CPU 8.43s WALL ( 869 calls) General routines calbec : 17.60s CPU 10.87s WALL ( 1061 calls) fft : 1.18s CPU 0.65s WALL ( 511 calls) ffts : 0.15s CPU 0.09s WALL ( 132 calls) fftw : 131.46s CPU 78.02s WALL ( 370504 calls) interpolate : 0.32s CPU 0.18s WALL ( 132 calls) Parallel routines fft_scatter : 85.31s CPU 53.16s WALL ( 371147 calls) PWSCF : 4m36.16s CPU 3m 8.04s WALL This run was terminated on: 18:54:26 28Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=