Program PWSCF v.5.4.0 starts on 12Feb2017 at 3:59:57 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 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 56 32 9 2568 1132 175 Max 57 33 10 2572 1142 180 Sum 2017 1159 337 92481 40919 6365 bravais-lattice index = 14 lattice parameter (alat) = 9.4902 a.u. unit-cell volume = 939.7858 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 4 number of electrons = 56.00 number of Kohn-Sham states= 68 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 9.490204 celldm(2)= 1.000000 celldm(3)= 1.269614 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 1.269614 ) 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 0.787641 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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. # 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 Ge 4.00 72.64000 Ge( 1.00) O 6.00 15.99940 O( 1.00) I 7.00 126.90450 I( 1.00) Rb 9.00 85.46780 Rb( 1.00) 6 Sym. Ops. (no 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 [0,1,0] 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 [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 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 [2,1,0] cryst. s( 6) = ( 1 1 0 ) ( 0 -1 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 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1969103), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3938206), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1969103), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3938206), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1969103), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3938206), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1969103), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3938206), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1969103), wk = 0.0416667 k( 15) = ( 0.1666667 0.2886751 -0.3938206), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1969103), wk = 0.0833333 k( 18) = ( 0.1666667 0.4811252 -0.3938206), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1969103), wk = 0.0138889 k( 21) = ( 0.3333333 0.5773503 -0.3938206), wk = 0.0138889 k( 22) = ( -0.1666667 -0.2886751 0.1969103), wk = 0.0416667 k( 23) = ( -0.1666667 -0.4811252 0.1969103), wk = 0.0833333 k( 24) = ( -0.3333333 -0.5773503 0.1969103), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0416667 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0833333 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0138889 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 k( 22) = ( -0.1666667 -0.1666667 0.2500000), wk = 0.0416667 k( 23) = ( -0.1666667 -0.3333333 0.2500000), wk = 0.0833333 k( 24) = ( -0.3333333 -0.3333333 0.2500000), wk = 0.0138889 Dense grid: 92481 G-vectors FFT dimensions: ( 60, 60, 72) Smooth grid: 40919 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.31 Mb ( 294, 68) NL pseudopotentials 0.37 Mb ( 147, 166) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2572) G-vector shells 0.01 Mb ( 1211) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.22 Mb ( 294, 272) Each subspace H/S matrix 0.07 Mb ( 68, 68) Each matrix 0.34 Mb ( 166, 2, 68) 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 55.97636, renormalised to 56.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.2 total cpu time spent up to now is 12.3 secs total energy = -296.53432457 Ry Harris-Foulkes estimate = -298.86462071 Ry estimated scf accuracy < 3.09350318 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-03, avg # of iterations = 3.2 total cpu time spent up to now is 19.6 secs total energy = -297.61588130 Ry Harris-Foulkes estimate = -298.99555870 Ry estimated scf accuracy < 2.75688677 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.92E-03, avg # of iterations = 1.2 total cpu time spent up to now is 24.2 secs total energy = -297.73521203 Ry Harris-Foulkes estimate = -297.88477403 Ry estimated scf accuracy < 0.31130484 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-04, avg # of iterations = 4.9 total cpu time spent up to now is 32.7 secs total energy = -298.14966200 Ry Harris-Foulkes estimate = -298.25059648 Ry estimated scf accuracy < 0.27629972 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 1.0 total cpu time spent up to now is 37.1 secs total energy = -298.13560407 Ry Harris-Foulkes estimate = -298.16151368 Ry estimated scf accuracy < 0.08250841 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-04, avg # of iterations = 3.0 total cpu time spent up to now is 44.0 secs total energy = -298.16422305 Ry Harris-Foulkes estimate = -298.16427735 Ry estimated scf accuracy < 0.00033513 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.98E-07, avg # of iterations = 7.9 total cpu time spent up to now is 53.2 secs total energy = -298.16439397 Ry Harris-Foulkes estimate = -298.16439978 Ry estimated scf accuracy < 0.00020469 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-07, avg # of iterations = 1.0 total cpu time spent up to now is 57.6 secs total energy = -298.16432666 Ry Harris-Foulkes estimate = -298.16439718 Ry estimated scf accuracy < 0.00018525 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.31E-07, avg # of iterations = 1.6 total cpu time spent up to now is 62.3 secs total energy = -298.16432240 Ry Harris-Foulkes estimate = -298.16433928 Ry estimated scf accuracy < 0.00003824 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.83E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.6 secs total energy = -298.16434613 Ry Harris-Foulkes estimate = -298.16434469 Ry estimated scf accuracy < 0.00000296 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 3.1 total cpu time spent up to now is 74.0 secs total energy = -298.16434445 Ry Harris-Foulkes estimate = -298.16434648 Ry estimated scf accuracy < 0.00000696 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 1.0 total cpu time spent up to now is 78.4 secs total energy = -298.16434377 Ry Harris-Foulkes estimate = -298.16434462 Ry estimated scf accuracy < 0.00000319 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-09, avg # of iterations = 2.0 total cpu time spent up to now is 83.4 secs total energy = -298.16434392 Ry Harris-Foulkes estimate = -298.16434395 Ry estimated scf accuracy < 0.00000108 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-09, avg # of iterations = 2.3 total cpu time spent up to now is 88.3 secs total energy = -298.16434375 Ry Harris-Foulkes estimate = -298.16434396 Ry estimated scf accuracy < 0.00000098 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 1.4 total cpu time spent up to now is 93.0 secs total energy = -298.16434373 Ry Harris-Foulkes estimate = -298.16434380 Ry estimated scf accuracy < 0.00000044 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-10, avg # of iterations = 3.2 total cpu time spent up to now is 99.5 secs total energy = -298.16434385 Ry Harris-Foulkes estimate = -298.16434385 Ry estimated scf accuracy < 0.00000007 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-10, avg # of iterations = 1.8 total cpu time spent up to now is 104.2 secs total energy = -298.16434382 Ry Harris-Foulkes estimate = -298.16434385 Ry estimated scf accuracy < 0.00000006 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-10, avg # of iterations = 2.7 total cpu time spent up to now is 109.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5133 PWs) bands (ev): -20.0324 -20.0324 -19.2198 -19.2198 -15.4037 -15.4037 -15.2623 -15.2623 -13.8481 -13.8481 -12.8053 -12.8053 -12.7945 -12.7945 -8.6826 -8.6826 -4.7319 -4.7319 -3.9052 -3.9052 -3.8183 -3.8183 -2.8007 -2.8007 -2.3157 -2.3157 -2.1363 -2.1363 -1.5247 -1.5247 -1.1835 -1.1835 -1.1422 -1.1422 1.3732 1.3732 1.5992 1.5992 1.6068 1.6068 2.2046 2.2046 2.3635 2.3635 2.3945 2.3945 3.4813 3.4813 3.4837 3.4837 3.5266 3.5266 3.9465 3.9465 3.9572 3.9572 7.2004 7.2004 10.0168 10.0168 11.0018 11.0018 12.2000 12.2000 12.8682 12.8682 12.8901 12.8901 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1969 ( 5126 PWs) bands (ev): -20.0284 -20.0284 -19.2258 -19.2258 -15.4037 -15.4036 -15.2624 -15.2622 -13.8426 -13.8426 -12.8051 -12.8045 -12.7943 -12.7938 -8.6860 -8.6860 -4.7612 -4.7524 -3.9391 -3.9283 -3.8792 -3.8761 -2.8222 -2.8153 -2.3055 -2.3028 -2.1198 -2.1158 -1.3531 -1.3518 -1.1668 -1.1376 -1.1213 -1.0874 1.4011 1.4012 1.5992 1.6073 1.6172 1.6241 2.1693 2.1695 2.3598 2.3618 2.3913 2.3936 3.3389 3.3390 3.4874 3.4877 3.4921 3.4922 3.8771 3.8848 3.8935 3.9011 7.3743 7.3744 9.8638 9.8641 11.0304 11.0315 12.2372 12.2376 12.7599 12.7687 12.7965 12.8010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.3938 ( 5090 PWs) bands (ev): -20.0242 -20.0242 -19.2317 -19.2317 -15.4036 -15.4036 -15.2623 -15.2623 -13.8371 -13.8371 -12.8043 -12.8043 -12.7936 -12.7936 -8.6894 -8.6894 -4.7813 -4.7813 -3.9612 -3.9612 -3.9326 -3.9326 -2.8326 -2.8326 -2.2929 -2.2929 -2.1014 -2.1014 -1.1886 -1.1886 -1.1136 -1.1136 -1.0649 -1.0649 1.4321 1.4321 1.6179 1.6179 1.6251 1.6251 2.1282 2.1282 2.3581 2.3581 2.3905 2.3905 3.1578 3.1578 3.4924 3.4924 3.4932 3.4932 3.8268 3.8268 3.8313 3.8313 7.5516 7.5516 9.7078 9.7078 11.0492 11.0492 12.2752 12.2752 12.6796 12.6796 12.7060 12.7060 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 5126 PWs) bands (ev): -20.0294 -20.0294 -19.1448 -19.1448 -15.6014 -15.5996 -15.3604 -15.3567 -13.8093 -13.7992 -12.7824 -12.7824 -12.7722 -12.7717 -8.2770 -8.2766 -4.7524 -4.7428 -3.9327 -3.9313 -3.8443 -3.8290 -3.1723 -2.9452 -2.7384 -2.6641 -2.1360 -1.9310 -1.4362 -1.4299 -0.8808 -0.8594 -0.8432 -0.8401 0.9403 0.9493 1.3537 1.3602 1.6052 1.6080 2.0266 2.0337 2.3177 2.3291 2.6663 2.6678 3.3782 3.3902 3.4030 3.4033 3.6576 3.6724 3.9105 3.9108 4.0041 4.0091 7.7289 7.7315 10.1904 10.1912 11.0061 11.0950 11.7721 11.7730 12.6127 12.6129 13.0610 13.0666 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1969 ( 5119 PWs) bands (ev): -20.0264 -20.0264 -19.1493 -19.1493 -15.6015 -15.5997 -15.3602 -15.3564 -13.8052 -13.7948 -12.7831 -12.7822 -12.7721 -12.7711 -8.2802 -8.2800 -4.7675 -4.7607 -3.9592 -3.9480 -3.8778 -3.8730 -3.1790 -2.9563 -2.7008 -2.6314 -2.1389 -1.9368 -1.3487 -1.3310 -0.8687 -0.8479 -0.7965 -0.7783 0.9284 0.9367 1.3635 1.3703 1.6257 1.6285 2.0355 2.0426 2.3134 2.3255 2.6392 2.6408 3.2899 3.2985 3.4168 3.4175 3.5955 3.6061 3.8891 3.8914 3.9670 3.9708 7.8669 7.8699 10.0479 10.0534 11.0797 11.1581 11.8532 11.8583 12.4539 12.4668 12.9542 12.9613 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.3938 ( 5110 PWs) bands (ev): -20.0233 -20.0233 -19.1538 -19.1537 -15.6017 -15.5999 -15.3601 -15.3562 -13.8011 -13.7905 -12.7829 -12.7829 -12.7715 -12.7709 -8.2835 -8.2834 -4.7839 -4.7758 -3.9694 -3.9682 -3.9235 -3.9149 -3.1845 -2.9657 -2.6658 -2.6059 -2.1324 -1.9342 -1.2638 -1.2434 -0.8441 -0.8229 -0.7505 -0.7352 0.9133 0.9206 1.3742 1.3814 1.6475 1.6504 2.0459 2.0526 2.3078 2.3209 2.6091 2.6107 3.2027 3.2091 3.4208 3.4213 3.5609 3.5674 3.8685 3.8686 3.9154 3.9180 8.0131 8.0164 9.9069 9.9138 11.1439 11.2091 12.0207 12.0218 12.2317 12.2318 12.8327 12.8360 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 5114 PWs) bands (ev): -20.0241 -20.0241 -18.9705 -18.9705 -16.0600 -16.0596 -15.4597 -15.4553 -13.7163 -13.7070 -12.7581 -12.7577 -12.7386 -12.7380 -7.3312 -7.3305 -4.7824 -4.7722 -3.9858 -3.9847 -3.8740 -3.8594 -3.6116 -3.5888 -3.1731 -3.0199 -2.3284 -2.1214 -1.2235 -1.2206 -0.4818 -0.4746 -0.2764 -0.2695 0.4600 0.4634 0.7731 0.7772 1.6277 1.6338 2.1024 2.1048 2.1347 2.1513 2.9165 2.9190 3.2104 3.2111 3.4069 3.4128 3.7722 3.7784 3.7793 3.7811 4.1108 4.1155 8.7183 8.7226 10.5144 10.5160 11.1015 11.2243 11.2791 11.2794 11.9466 11.9478 12.9763 13.1137 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1969 ( 5123 PWs) bands (ev): -20.0228 -20.0228 -18.9721 -18.9721 -16.0609 -16.0604 -15.4591 -15.4545 -13.7154 -13.7058 -12.7608 -12.7601 -12.7368 -12.7360 -7.3343 -7.3338 -4.7794 -4.7740 -3.9916 -3.9786 -3.9049 -3.8855 -3.5672 -3.5379 -3.1689 -3.0239 -2.3551 -2.1477 -1.2092 -1.1927 -0.4508 -0.4408 -0.3071 -0.3005 0.4403 0.4422 0.7933 0.7982 1.6227 1.6293 2.1188 2.1214 2.1293 2.1465 2.8867 2.8892 3.2381 3.2398 3.3737 3.3788 3.7360 3.7387 3.8607 3.8641 4.0720 4.0771 8.7804 8.7849 10.4516 10.4744 11.1392 11.2029 11.3841 11.4048 11.8735 11.9207 13.0325 13.1699 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3938 ( 5118 PWs) bands (ev): -20.0216 -20.0215 -18.9738 -18.9738 -16.0617 -16.0613 -15.4584 -15.4538 -13.7144 -13.7047 -12.7629 -12.7626 -12.7350 -12.7345 -7.3375 -7.3368 -4.7853 -4.7669 -3.9975 -3.9940 -3.9172 -3.8867 -3.5373 -3.4966 -3.1639 -3.0284 -2.3780 -2.1716 -1.1860 -1.1770 -0.3958 -0.3882 -0.3586 -0.3568 0.4214 0.4225 0.8156 0.8211 1.6166 1.6233 2.1223 2.1365 2.1391 2.1412 2.8548 2.8560 3.2775 3.2783 3.3355 3.3356 3.7617 3.7647 3.8719 3.8721 4.0408 4.0452 8.8466 8.8510 10.3789 10.4134 11.3033 11.3049 11.4062 11.4076 11.8187 11.9009 13.0127 13.0240 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 5132 PWs) bands (ev): -20.0217 -20.0217 -18.8663 -18.8663 -16.2946 -16.2946 -15.4993 -15.4993 -13.6619 -13.6619 -12.7522 -12.7522 -12.7282 -12.7282 -6.6852 -6.6852 -4.7900 -4.7900 -4.1890 -4.1890 -3.9908 -3.9908 -3.8784 -3.8784 -2.9277 -2.9277 -2.5600 -2.5600 -1.1087 -1.1087 -0.3223 -0.3223 -0.2734 -0.2734 0.4903 0.4903 0.7112 0.7112 1.4901 1.4901 1.9506 1.9506 2.4076 2.4076 2.9833 2.9833 3.0881 3.0881 3.4006 3.4006 3.6698 3.6698 3.8386 3.8386 4.1582 4.1582 9.2661 9.2661 10.6702 10.6702 10.9759 10.9759 11.2810 11.2810 11.7387 11.7387 12.6743 12.6743 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1969 ( 5102 PWs) bands (ev): -20.0212 -20.0212 -18.8665 -18.8665 -16.2961 -16.2958 -15.4985 -15.4983 -13.6630 -13.6628 -12.7561 -12.7557 -12.7252 -12.7249 -6.6895 -6.6875 -4.7846 -4.7732 -4.2080 -4.1902 -3.9824 -3.9700 -3.8558 -3.8338 -2.9377 -2.9314 -2.5860 -2.5741 -1.1213 -1.1116 -0.3952 -0.3873 -0.2665 -0.2579 0.5097 0.5107 0.7074 0.7089 1.4735 1.4756 1.9438 1.9441 2.4189 2.4193 2.9603 2.9638 3.1312 3.1332 3.3712 3.3759 3.7540 3.7559 3.8720 3.8751 4.1150 4.1164 9.2780 9.2793 10.7441 10.7516 10.9640 10.9971 11.1098 11.1430 11.8939 11.9544 12.7348 12.8485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.3938 ( 5100 PWs) bands (ev): -20.0206 -20.0206 -18.8667 -18.8667 -16.2973 -16.2973 -15.4975 -15.4975 -13.6638 -13.6638 -12.7591 -12.7591 -12.7224 -12.7224 -6.6918 -6.6918 -4.7679 -4.7679 -4.2082 -4.2082 -3.9622 -3.9622 -3.8095 -3.8095 -2.9417 -2.9417 -2.6004 -2.6004 -1.1299 -1.1299 -0.4765 -0.4765 -0.2248 -0.2248 0.5313 0.5313 0.7049 0.7049 1.4597 1.4597 1.9359 1.9359 2.4309 2.4309 2.9371 2.9371 3.1712 3.1712 3.3425 3.3425 3.8429 3.8429 3.9061 3.9061 4.0809 4.0809 9.2915 9.2915 10.8351 10.8351 10.9782 10.9782 11.0152 11.0152 12.0883 12.0883 13.0796 13.0796 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 5121 PWs) bands (ev): -20.0253 -20.0253 -19.0183 -19.0176 -15.9580 -15.8978 -15.4908 -15.4195 -13.7426 -13.7312 -12.8055 -12.7990 -12.6971 -12.6957 -7.6040 -7.5970 -4.7759 -4.7639 -3.9750 -3.9668 -3.8732 -3.8519 -3.5131 -3.3423 -3.1672 -3.0145 -2.0901 -1.8424 -1.4176 -1.3638 -0.5860 -0.5727 -0.3694 -0.3541 0.3512 0.3626 1.2306 1.2450 1.4123 1.4215 1.9662 1.9687 2.3017 2.3150 2.8698 2.8757 3.3310 3.3341 3.3382 3.3469 3.7076 3.7158 3.9165 3.9211 4.0381 4.0459 8.4509 8.4574 10.4554 10.4601 11.0588 11.1776 11.3401 11.3469 12.0722 12.0871 13.3085 13.4701 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.1969 ( 5109 PWs) bands (ev): -20.0236 -20.0236 -19.0207 -19.0200 -15.9583 -15.8984 -15.4911 -15.4202 -13.7408 -13.7294 -12.8060 -12.7992 -12.6946 -12.6932 -7.6080 -7.6011 -4.7843 -4.7795 -4.0031 -3.9843 -3.9059 -3.9007 -3.4572 -3.2789 -3.1548 -3.0185 -2.1090 -1.8721 -1.3832 -1.3445 -0.4933 -0.4771 -0.3614 -0.3455 0.3334 0.3441 1.2410 1.2557 1.4105 1.4215 1.9871 1.9896 2.3054 2.3190 2.8155 2.8195 3.2467 3.2501 3.3537 3.3562 3.7403 3.7479 3.8795 3.8838 3.9983 4.0019 8.5557 8.5621 10.3840 10.3979 11.0689 11.1847 11.4693 11.4720 12.0539 12.0585 12.9341 13.1332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.3938 ( 5134 PWs) bands (ev): -20.0220 -20.0220 -19.0231 -19.0224 -15.9583 -15.8984 -15.4904 -15.4195 -13.7389 -13.7270 -12.8064 -12.7996 -12.6973 -12.6959 -7.6098 -7.6033 -4.7854 -4.7716 -3.9970 -3.9862 -3.9090 -3.8940 -3.4409 -3.2875 -3.1512 -3.0188 -2.1324 -1.8791 -1.3465 -1.2923 -0.5177 -0.5032 -0.3703 -0.3500 0.2972 0.3098 1.2444 1.2594 1.4152 1.4264 2.0025 2.0047 2.2977 2.3122 2.8190 2.8247 3.2624 3.2698 3.3730 3.3757 3.6924 3.6979 3.9016 3.9026 4.0007 4.0061 8.6241 8.6313 10.2487 10.2749 11.3034 11.3674 11.5948 11.5986 11.7648 11.7883 12.9722 13.0443 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 5109 PWs) bands (ev): -20.0218 -20.0217 -18.8685 -18.8665 -16.2967 -16.2257 -15.5877 -15.4999 -13.6694 -13.6630 -12.8351 -12.8283 -12.6218 -12.6193 -6.7134 -6.7044 -4.7961 -4.7856 -4.3725 -4.2602 -3.9928 -3.9587 -3.8758 -3.8696 -2.9817 -2.7928 -2.3160 -2.1233 -1.3325 -1.3072 -0.4147 -0.3947 -0.1447 -0.1354 0.2323 0.2444 0.6116 0.6265 1.6246 1.6324 2.1377 2.1504 2.3217 2.3244 2.9449 2.9457 3.1646 3.1714 3.3114 3.3143 3.7560 3.7572 3.8957 3.8991 4.0945 4.0977 9.2014 9.2105 10.6594 10.6806 11.0128 11.0607 11.1667 11.2347 11.6253 11.7058 12.7589 12.9062 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.1969 ( 5113 PWs) bands (ev): -20.0211 -20.0211 -18.8689 -18.8669 -16.2971 -16.2263 -15.5893 -15.5019 -13.6699 -13.6636 -12.8366 -12.8297 -12.6161 -12.6136 -6.7192 -6.7107 -4.8007 -4.7972 -4.3742 -4.2743 -3.9814 -3.9443 -3.8878 -3.8616 -2.9789 -2.7967 -2.3164 -2.1338 -1.3137 -1.2946 -0.3519 -0.3338 -0.1558 -0.1410 0.2291 0.2447 0.6132 0.6264 1.6172 1.6247 2.1374 2.1498 2.3360 2.3383 2.9010 2.9046 3.1707 3.1785 3.2675 3.2722 3.7870 3.7889 3.8854 3.8905 4.0563 4.0595 9.2397 9.2479 10.8515 10.8595 10.9852 11.0666 11.2086 11.2340 11.6791 11.6922 12.3316 12.5367 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.3938 ( 5110 PWs) bands (ev): -20.0207 -20.0206 -18.8692 -18.8671 -16.2973 -16.2266 -15.5880 -15.5007 -13.6709 -13.6643 -12.8374 -12.8306 -12.6203 -12.6177 -6.7161 -6.7087 -4.7903 -4.7698 -4.4007 -4.2522 -3.9440 -3.9345 -3.8437 -3.8176 -2.9781 -2.7969 -2.3522 -2.1595 -1.3357 -1.3138 -0.4892 -0.4685 -0.1787 -0.1623 0.2063 0.2229 0.6187 0.6326 1.6130 1.6211 2.1341 2.1471 2.3435 2.3463 2.9320 2.9338 3.2363 3.2422 3.3000 3.3016 3.8536 3.8609 3.9207 3.9274 4.0697 4.0744 9.2368 9.2466 10.6880 10.7635 11.0189 11.0322 11.1739 11.2370 11.7646 11.8498 12.7085 12.8746 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 5082 PWs) bands (ev): -20.0207 -20.0207 -18.8129 -18.8094 -16.3985 -16.2972 -15.6710 -15.5473 -13.6465 -13.6430 -12.8705 -12.8621 -12.5516 -12.5482 -6.2635 -6.2486 -4.9540 -4.8010 -4.7728 -4.7520 -3.9980 -3.9730 -3.8840 -3.8820 -2.6682 -2.5928 -2.1385 -1.9502 -1.6679 -1.6113 -0.4592 -0.4314 0.0518 0.0747 0.0984 0.1042 0.3021 0.3053 1.8679 1.8685 2.2720 2.2766 2.3220 2.3285 2.9454 2.9517 3.1211 3.1239 3.2401 3.2497 3.8092 3.8122 3.9458 3.9471 4.0483 4.0498 9.4486 9.4554 10.7282 10.7892 10.7930 10.8068 11.1208 11.1697 11.8105 11.8391 12.8022 12.8999 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1969 ( 5088 PWs) bands (ev): -20.0203 -20.0203 -18.8127 -18.8092 -16.3981 -16.2968 -15.6749 -15.5512 -13.6474 -13.6439 -12.8717 -12.8633 -12.5439 -12.5405 -6.2705 -6.2584 -4.9573 -4.8581 -4.7675 -4.7026 -3.9903 -3.9539 -3.9235 -3.9184 -2.6552 -2.5893 -2.1031 -1.9166 -1.6762 -1.6179 -0.3977 -0.3735 0.0665 0.0897 0.0920 0.0952 0.3012 0.3050 1.8587 1.8590 2.2776 2.2815 2.3343 2.3396 2.9292 2.9329 3.0663 3.0682 3.2305 3.2415 3.7832 3.7845 3.9356 3.9371 4.0430 4.0453 9.4652 9.4720 10.7919 10.8064 11.0031 11.0505 11.4900 11.5178 11.5908 11.6193 11.9501 12.1248 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.3938 ( 5112 PWs) bands (ev): -20.0202 -20.0202 -18.8124 -18.8089 -16.3976 -16.2963 -15.6741 -15.5503 -13.6494 -13.6460 -12.8736 -12.8653 -12.5487 -12.5452 -6.2590 -6.2421 -4.9724 -4.8925 -4.7584 -4.6398 -3.9510 -3.9369 -3.8589 -3.8425 -2.6640 -2.5930 -2.1325 -1.9436 -1.7040 -1.6408 -0.5736 -0.5444 -0.0002 0.0205 0.0321 0.0357 0.3102 0.3141 1.8634 1.8640 2.2767 2.2806 2.3413 2.3489 2.9633 2.9658 3.2162 3.2175 3.2490 3.2605 3.8668 3.8725 3.9907 3.9973 4.0799 4.0821 9.4512 9.4602 10.7406 10.8037 10.8660 10.8705 11.1855 11.2121 11.8410 11.8598 12.5280 12.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.2887 0.1969 ( 5109 PWs) bands (ev): -20.0237 -20.0237 -19.0207 -19.0200 -15.9581 -15.8978 -15.4901 -15.4187 -13.7407 -13.7287 -12.8059 -12.7993 -12.6998 -12.6984 -7.6058 -7.5991 -4.7683 -4.7654 -3.9741 -3.9622 -3.8648 -3.8604 -3.4888 -3.3495 -3.1669 -3.0148 -2.1186 -1.8559 -1.3752 -1.3104 -0.6151 -0.6017 -0.3728 -0.3558 0.3181 0.3312 1.2350 1.2494 1.4177 1.4267 1.9813 1.9836 2.2942 2.3084 2.8695 2.8765 3.3303 3.3413 3.3734 3.3754 3.6513 3.6581 3.9407 3.9481 4.0466 4.0566 8.5133 8.5206 10.3216 10.3450 11.2616 11.3333 11.3979 11.4009 11.8992 11.9310 13.3353 13.3494 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1667-0.4811 0.1969 ( 5113 PWs) bands (ev): -20.0213 -20.0213 -18.8688 -18.8668 -16.2969 -16.2259 -15.5864 -15.4987 -13.6704 -13.6637 -12.8359 -12.8291 -12.6261 -12.6235 -6.7104 -6.7022 -4.7757 -4.7668 -4.4021 -4.2362 -3.9709 -3.9469 -3.8272 -3.8143 -2.9819 -2.7925 -2.3531 -2.1488 -1.3572 -1.3257 -0.5369 -0.5140 -0.1798 -0.1689 0.2094 0.2230 0.6169 0.6321 1.6200 1.6283 2.1342 2.1476 2.3290 2.3321 2.9686 2.9706 3.2241 3.2296 3.3527 3.3558 3.8116 3.8145 3.9471 3.9519 4.1052 4.1100 9.1965 9.2073 10.5897 10.6444 10.9871 11.0129 11.0695 11.1384 11.8394 11.9458 13.1720 13.3287 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333-0.5774 0.1969 ( 5088 PWs) bands (ev): -20.0206 -20.0206 -18.8126 -18.8091 -16.3980 -16.2967 -15.6701 -15.5463 -13.6485 -13.6451 -12.8724 -12.8641 -12.5563 -12.5529 -6.2518 -6.2320 -4.9693 -4.8660 -4.7654 -4.6586 -3.9698 -3.9449 -3.8101 -3.8040 -2.6802 -2.5966 -2.1727 -1.9835 -1.6957 -1.6342 -0.6280 -0.5956 -0.0137 0.0160 0.0292 0.0454 0.3119 0.3153 1.8708 1.8717 2.2710 2.2757 2.3291 2.3377 2.9791 2.9840 3.2578 3.2579 3.2625 3.2708 3.8947 3.8988 4.0017 4.0082 4.0931 4.0942 9.4329 9.4419 10.6227 10.7018 10.7628 10.7758 10.9763 11.0047 12.0864 12.1172 12.9477 12.9726 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.1081 ev ! total energy = -298.16434382 Ry Harris-Foulkes estimate = -298.16434383 Ry estimated scf accuracy < 8.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -186.00831415 Ry hartree contribution = 123.99417337 Ry xc contribution = -88.04604842 Ry ewald contribution = -148.10415463 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file RbGeIO6.save init_run : 4.92s CPU 2.66s WALL ( 1 calls) electrons : 196.13s CPU 103.87s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 1.84s WALL ( 1 calls) potinit : 0.28s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 162.52s CPU 85.93s WALL ( 18 calls) sum_band : 28.21s CPU 15.07s WALL ( 18 calls) v_of_rho : 0.34s CPU 0.18s WALL ( 19 calls) v_h : 0.02s CPU 0.01s WALL ( 19 calls) v_xc : 0.32s CPU 0.17s WALL ( 19 calls) newd : 4.74s CPU 2.54s WALL ( 19 calls) mix_rho : 0.32s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.59s CPU 0.31s WALL ( 888 calls) cegterg : 157.38s CPU 83.26s WALL ( 432 calls) Called by sum_band: sum_band:bec : 4.22s CPU 2.12s WALL ( 432 calls) addusdens : 2.69s CPU 1.71s WALL ( 18 calls) Called by *egterg: h_psi : 98.94s CPU 52.29s WALL ( 1671 calls) s_psi : 6.02s CPU 3.10s WALL ( 1671 calls) g_psi : 0.13s CPU 0.08s WALL ( 1215 calls) cdiaghg : 38.77s CPU 20.79s WALL ( 1647 calls) cegterg:over : 5.82s CPU 3.02s WALL ( 1215 calls) cegterg:upda : 4.38s CPU 2.31s WALL ( 1215 calls) cegterg:last : 1.60s CPU 0.83s WALL ( 432 calls) cdiaghg:chol : 2.25s CPU 1.16s WALL ( 1647 calls) cdiaghg:inve : 1.34s CPU 0.73s WALL ( 1647 calls) cdiaghg:para : 2.28s CPU 1.33s WALL ( 3294 calls) Called by h_psi: h_psi:vloc : 84.67s CPU 44.94s WALL ( 1671 calls) h_psi:vnl : 13.98s CPU 7.20s WALL ( 1671 calls) add_vuspsi : 7.73s CPU 3.94s WALL ( 1671 calls) General routines calbec : 8.59s CPU 4.50s WALL ( 2103 calls) fft : 0.78s CPU 0.40s WALL ( 573 calls) ffts : 0.09s CPU 0.05s WALL ( 148 calls) fftw : 95.62s CPU 50.89s WALL ( 352796 calls) interpolate : 0.21s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 43.20s CPU 22.91s WALL ( 353517 calls) PWSCF : 3m25.53s CPU 1m51.97s WALL This run was terminated on: 4: 1:49 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=