Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 21:48:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 25 7 2448 1133 160 Max 43 26 9 2455 1162 171 Sum 3055 1843 509 176385 82853 11963 bravais-lattice index = 14 lattice parameter (alat) = 8.0805 a.u. unit-cell volume = 1503.0288 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 364.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.080468 celldm(2)= 1.613424 celldm(3)= 1.765669 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.613424 0.000000 ) a(3) = ( 0.000000 0.000000 1.765669 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.619800 -0.000000 ) b(3) = ( 0.000000 0.000000 0.566358 ) 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1223 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) Rh 17.00 102.90550 Rh( 1.00) Y 11.00 88.90590 Y( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8067119 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8828344 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8067119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8828344 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.8067119 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8828344 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8067119 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8828344 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] 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 = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1887859), wk = 0.0444444 k( 3) = ( 0.0000000 0.2066000 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.2066000 0.1887859), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1887859), wk = 0.0888889 k( 7) = ( 0.2000000 0.2066000 -0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.2066000 0.1887859), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1887859), wk = 0.0888889 k( 11) = ( 0.4000000 0.2066000 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.2066000 0.1887859), wk = 0.1777778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 0.0000000), wk = 0.0888889 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.1777778 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0888889 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.1777778 Dense grid: 176385 G-vectors FFT dimensions: ( 50, 80, 90) Smooth grid: 82853 G-vectors FFT dimensions: ( 40, 64, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.69 Mb ( 292, 154) NL pseudopotentials 0.73 Mb ( 146, 328) Each V/rho on FFT grid 0.12 Mb ( 8000) Each G-vector array 0.02 Mb ( 2449) G-vector shells 0.01 Mb ( 1246) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.74 Mb ( 292, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 1.54 Mb ( 328, 2, 154) Arrays for rho mixing 0.98 Mb ( 8000, 8) Initial potential from superposition of free atoms starting charge 127.97895, renormalised to 128.00000 Starting wfc are 216 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 60.3 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.2 secs total energy = -1286.50420495 Ry Harris-Foulkes estimate = -1288.28497182 Ry estimated scf accuracy < 2.13555089 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 4.9 total cpu time spent up to now is 26.0 secs total energy = -1282.29912722 Ry Harris-Foulkes estimate = -1292.74865833 Ry estimated scf accuracy < 49.74978547 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.67E-03, avg # of iterations = 4.0 total cpu time spent up to now is 37.5 secs total energy = -1287.94734614 Ry Harris-Foulkes estimate = -1287.99224786 Ry estimated scf accuracy < 0.24617235 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.92E-04, avg # of iterations = 1.9 total cpu time spent up to now is 43.8 secs total energy = -1287.92685171 Ry Harris-Foulkes estimate = -1287.95672839 Ry estimated scf accuracy < 0.11047359 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.63E-05, avg # of iterations = 3.3 total cpu time spent up to now is 51.2 secs total energy = -1287.94085211 Ry Harris-Foulkes estimate = -1287.94157355 Ry estimated scf accuracy < 0.00148991 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-06, avg # of iterations = 6.2 total cpu time spent up to now is 64.1 secs total energy = -1287.94143929 Ry Harris-Foulkes estimate = -1287.94165596 Ry estimated scf accuracy < 0.00054950 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-07, avg # of iterations = 2.5 total cpu time spent up to now is 71.5 secs total energy = -1287.94152695 Ry Harris-Foulkes estimate = -1287.94153057 Ry estimated scf accuracy < 0.00000833 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.51E-09, avg # of iterations = 3.7 total cpu time spent up to now is 80.7 secs total energy = -1287.94152972 Ry Harris-Foulkes estimate = -1287.94153039 Ry estimated scf accuracy < 0.00000152 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.19E-09, avg # of iterations = 3.0 total cpu time spent up to now is 88.7 secs total energy = -1287.94153000 Ry Harris-Foulkes estimate = -1287.94153001 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.43E-11, avg # of iterations = 3.4 total cpu time spent up to now is 97.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10377 PWs) bands (ev): -64.2895 -64.2895 -64.2894 -64.2894 -64.2858 -64.2858 -64.2857 -64.2857 -34.9018 -34.9018 -34.9018 -34.9018 -34.8885 -34.8885 -34.8876 -34.8876 -31.0329 -31.0329 -31.0315 -31.0315 -31.0175 -31.0175 -31.0162 -31.0162 -30.9803 -30.9803 -30.9793 -30.9793 -30.9579 -30.9579 -30.9563 -30.9563 -28.2288 -28.2288 -28.2083 -28.2083 -28.1984 -28.1984 -28.1830 -28.1830 -9.3356 -9.3356 -9.2984 -9.2984 -9.2566 -9.2566 -9.1890 -9.1890 -7.9912 -7.9912 -7.9675 -7.9675 -7.9055 -7.9055 -7.8450 -7.8450 -7.7731 -7.7731 -7.7426 -7.7426 -7.7350 -7.7350 -7.7288 -7.7288 3.7945 3.7945 5.0795 5.0795 5.2377 5.2377 5.3840 5.3840 9.2752 9.2752 9.4788 9.4788 9.7748 9.7748 9.8525 9.8525 9.8805 9.8805 9.8883 9.8883 10.0883 10.0883 10.2347 10.2347 10.3742 10.3742 10.5792 10.5792 10.7353 10.7353 11.0545 11.0545 11.2114 11.2114 11.3064 11.3064 11.3735 11.3735 11.6453 11.6453 11.7413 11.7413 11.8553 11.8553 12.0175 12.0175 12.1622 12.1622 12.3057 12.3057 12.5001 12.5001 12.6567 12.6567 13.0603 13.0603 13.5823 13.5823 13.6368 13.6368 13.7537 13.7537 14.0894 14.0894 14.1107 14.1107 14.5844 14.5844 15.1370 15.1370 15.2147 15.2147 15.9354 15.9354 16.3724 16.3724 16.5127 16.5127 16.5318 16.5318 16.6563 16.6563 16.9924 16.9924 17.0569 17.0569 17.2060 17.2060 17.4890 17.4890 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 0.0000 0.0000 k = 0.0000 0.0000 0.1888 ( 10356 PWs) bands (ev): -64.2895 -64.2895 -64.2894 -64.2894 -64.2857 -64.2857 -64.2857 -64.2857 -34.9018 -34.9018 -34.9018 -34.9018 -34.8883 -34.8883 -34.8878 -34.8878 -31.0325 -31.0325 -31.0318 -31.0318 -31.0172 -31.0172 -31.0165 -31.0165 -30.9800 -30.9800 -30.9795 -30.9795 -30.9575 -30.9575 -30.9567 -30.9567 -28.2246 -28.2246 -28.2151 -28.2151 -28.1928 -28.1928 -28.1859 -28.1859 -9.3296 -9.3296 -9.3133 -9.3133 -9.2337 -9.2337 -9.2023 -9.2023 -7.9858 -7.9858 -7.9743 -7.9743 -7.8877 -7.8877 -7.8568 -7.8568 -7.7663 -7.7663 -7.7470 -7.7470 -7.7397 -7.7397 -7.7336 -7.7336 4.0549 4.0549 4.6573 4.6573 5.3329 5.3329 5.3739 5.3739 9.4349 9.4349 9.6137 9.6137 9.6251 9.6251 9.8185 9.8185 9.8902 9.8902 9.9120 9.9120 10.1332 10.1332 10.1844 10.1844 10.2980 10.2980 10.6162 10.6162 10.8703 10.8703 11.1284 11.1284 11.2492 11.2492 11.2614 11.2614 11.3129 11.3129 11.4984 11.4984 11.7548 11.7548 11.8657 11.8657 12.0026 12.0026 12.2074 12.2074 12.4096 12.4096 12.5135 12.5135 12.6644 12.6644 13.1858 13.1858 13.3250 13.3250 13.6932 13.6932 13.7736 13.7736 14.1569 14.1569 14.3387 14.3387 14.4542 14.4542 14.7211 14.7211 15.0440 15.0440 15.1038 15.1038 15.7924 15.7924 16.3338 16.3338 16.6931 16.6931 16.8208 16.8208 17.2266 17.2266 17.2553 17.2553 17.5121 17.5121 17.6889 17.6889 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 0.0000 0.0000 k = 0.0000 0.2066-0.0000 ( 10365 PWs) bands (ev): -64.2894 -64.2894 -64.2894 -64.2894 -64.2858 -64.2858 -64.2857 -64.2857 -34.9018 -34.9018 -34.9018 -34.9018 -34.8883 -34.8883 -34.8879 -34.8879 -31.0324 -31.0324 -31.0317 -31.0317 -31.0173 -31.0173 -31.0167 -31.0167 -30.9801 -30.9801 -30.9796 -30.9796 -30.9575 -30.9575 -30.9567 -30.9567 -28.2212 -28.2212 -28.2060 -28.2060 -28.2020 -28.2020 -28.1893 -28.1893 -9.3126 -9.3126 -9.2760 -9.2760 -9.2648 -9.2648 -9.2130 -9.2130 -7.9460 -7.9460 -7.9300 -7.9300 -7.8830 -7.8830 -7.8613 -7.8613 -7.8105 -7.8105 -7.7893 -7.7893 -7.7566 -7.7566 -7.7349 -7.7349 4.1113 4.1113 4.8247 4.8247 5.1686 5.1686 5.3209 5.3209 9.1105 9.1105 9.2534 9.2534 9.6412 9.6412 9.8853 9.8853 9.9414 9.9414 10.0002 10.0002 10.0532 10.0532 10.2254 10.2254 10.5561 10.5561 10.6664 10.6664 10.7473 10.7473 10.8590 10.8590 11.1687 11.1687 11.2042 11.2042 11.5953 11.5953 11.8619 11.8619 12.0055 12.0055 12.0138 12.0138 12.1339 12.1339 12.2082 12.2082 12.2497 12.2497 12.4835 12.4835 12.5664 12.5664 13.1821 13.1821 13.2034 13.2034 13.3122 13.3122 14.2343 14.2343 14.2919 14.2919 14.6150 14.6150 14.7900 14.7900 14.8869 14.8869 15.4734 15.4734 15.6839 15.6839 15.7103 15.7103 15.9655 15.9655 16.4144 16.4144 16.5436 16.5436 17.1840 17.1840 17.3051 17.3051 17.5531 17.5531 17.8655 17.8656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2066 0.1888 ( 10377 PWs) bands (ev): -64.2895 -64.2895 -64.2895 -64.2895 -64.2857 -64.2857 -64.2857 -64.2857 -34.9018 -34.9018 -34.9018 -34.9018 -34.8882 -34.8882 -34.8880 -34.8880 -31.0322 -31.0322 -31.0319 -31.0319 -31.0172 -31.0172 -31.0168 -31.0168 -30.9800 -30.9800 -30.9797 -30.9797 -30.9573 -30.9573 -30.9569 -30.9569 -28.2178 -28.2178 -28.2107 -28.2107 -28.1978 -28.1978 -28.1920 -28.1920 -9.3068 -9.3068 -9.2921 -9.2921 -9.2447 -9.2447 -9.2223 -9.2223 -7.9404 -7.9404 -7.9320 -7.9320 -7.8742 -7.8742 -7.8618 -7.8618 -7.8106 -7.8106 -7.8013 -7.8013 -7.7521 -7.7521 -7.7417 -7.7417 4.3221 4.3221 4.7373 4.7373 5.0987 5.0987 5.2312 5.2312 9.2191 9.2191 9.2736 9.2736 9.4035 9.4035 9.5749 9.5749 10.0073 10.0073 10.1408 10.1408 10.1906 10.1906 10.3242 10.3242 10.3473 10.3473 10.5564 10.5564 10.9533 10.9533 11.0693 11.0693 11.2435 11.2435 11.2945 11.2945 11.5337 11.5337 11.7599 11.7599 11.8323 11.8323 11.9811 11.9811 12.1800 12.1800 12.3017 12.3017 12.3946 12.3946 12.6138 12.6138 12.8160 12.8160 12.9404 12.9404 13.4727 13.4727 13.5001 13.5001 13.5776 13.5776 13.9623 13.9623 14.6601 14.6601 14.7604 14.7604 14.9807 14.9807 15.1154 15.1154 15.2888 15.2888 15.7120 15.7120 16.3103 16.3103 16.6935 16.6935 16.8043 16.8043 16.9630 16.9630 17.2180 17.2180 17.4642 17.4642 17.6086 17.6086 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 0.2043 0.2043 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 10339 PWs) bands (ev): -64.2891 -64.2891 -64.2891 -64.2891 -64.2861 -64.2861 -64.2861 -64.2861 -34.9006 -34.9006 -34.9006 -34.9006 -34.8899 -34.8899 -34.8892 -34.8892 -31.0321 -31.0321 -31.0309 -31.0309 -31.0196 -31.0196 -31.0185 -31.0185 -30.9777 -30.9777 -30.9768 -30.9768 -30.9598 -30.9598 -30.9586 -30.9586 -28.2256 -28.2256 -28.2091 -28.2091 -28.1963 -28.1963 -28.1839 -28.1839 -9.3348 -9.3348 -9.3044 -9.3044 -9.2566 -9.2566 -9.2025 -9.2025 -7.9893 -7.9893 -7.9792 -7.9792 -7.8946 -7.8946 -7.8524 -7.8524 -7.7983 -7.7983 -7.7734 -7.7734 -7.7298 -7.7298 -7.7277 -7.7277 4.1133 4.1133 5.2108 5.2108 5.2505 5.2505 5.3349 5.3349 9.2297 9.2297 9.6049 9.6049 9.7709 9.7709 9.8138 9.8138 10.1179 10.1179 10.1468 10.1468 10.1842 10.1842 10.3478 10.3478 10.4497 10.4497 10.6779 10.6779 10.9093 10.9093 10.9696 10.9696 11.0612 11.0612 11.1846 11.1846 11.4001 11.4001 11.6746 11.6746 11.7417 11.7417 11.8804 11.8804 11.9871 11.9871 12.1820 12.1820 12.2613 12.2613 12.3022 12.3022 12.5302 12.5302 12.8383 12.8383 13.0833 13.0833 13.2610 13.2610 13.5300 13.5300 13.7807 13.7807 14.4184 14.4184 14.6010 14.6010 14.8489 14.8489 14.8962 14.8962 15.2868 15.2868 16.0145 16.0145 16.2778 16.2778 16.6605 16.6605 16.9000 16.9000 16.9799 16.9799 17.2385 17.2385 17.3478 17.3478 17.5498 17.5498 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1888 ( 10364 PWs) bands (ev): -64.2891 -64.2891 -64.2891 -64.2891 -64.2861 -64.2861 -64.2861 -64.2861 -34.9007 -34.9007 -34.9006 -34.9006 -34.8897 -34.8897 -34.8894 -34.8894 -31.0319 -31.0319 -31.0311 -31.0311 -31.0194 -31.0194 -31.0187 -31.0187 -30.9776 -30.9776 -30.9770 -30.9770 -30.9596 -30.9596 -30.9588 -30.9588 -28.2222 -28.2222 -28.2143 -28.2143 -28.1921 -28.1921 -28.1863 -28.1863 -9.3296 -9.3296 -9.3158 -9.3158 -9.2394 -9.2394 -9.2137 -9.2137 -7.9863 -7.9863 -7.9802 -7.9802 -7.8875 -7.8875 -7.8657 -7.8657 -7.7883 -7.7883 -7.7749 -7.7749 -7.7325 -7.7325 -7.7303 -7.7303 4.3392 4.3392 4.8483 4.8483 5.3306 5.3306 5.3375 5.3375 9.4097 9.4097 9.7010 9.7010 9.7385 9.7385 9.8780 9.8780 9.9326 9.9326 10.0060 10.0060 10.1971 10.1971 10.2300 10.2300 10.5450 10.5450 10.7764 10.7764 10.8596 10.8596 11.0067 11.0067 11.0919 11.0919 11.2139 11.2139 11.2615 11.2615 11.4512 11.4512 11.8017 11.8017 11.9037 11.9037 12.0505 12.0505 12.1205 12.1205 12.3821 12.3821 12.5704 12.5704 12.6964 12.6964 12.8773 12.8773 12.9879 12.9879 13.2239 13.2239 13.6257 13.6257 13.7722 13.7722 14.2172 14.2172 14.4458 14.4458 14.6931 14.6931 14.8899 14.8899 15.1375 15.1375 15.4239 15.4239 16.6208 16.6208 16.8212 16.8212 16.8959 16.8959 17.2273 17.2273 17.2614 17.2614 17.4843 17.4843 17.5088 17.5088 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2066-0.0000 ( 10369 PWs) bands (ev): -64.2891 -64.2891 -64.2891 -64.2891 -64.2861 -64.2861 -64.2861 -64.2861 -34.9007 -34.9007 -34.9006 -34.9006 -34.8897 -34.8897 -34.8894 -34.8894 -31.0317 -31.0317 -31.0311 -31.0311 -31.0195 -31.0195 -31.0189 -31.0189 -30.9777 -30.9777 -30.9769 -30.9769 -30.9594 -30.9594 -30.9588 -30.9588 -28.2184 -28.2184 -28.2038 -28.2038 -28.2027 -28.2027 -28.1902 -28.1902 -9.3121 -9.3121 -9.2785 -9.2785 -9.2701 -9.2701 -9.2247 -9.2247 -7.9452 -7.9452 -7.9389 -7.9389 -7.8755 -7.8755 -7.8682 -7.8682 -7.8268 -7.8268 -7.7976 -7.7976 -7.7674 -7.7674 -7.7479 -7.7479 4.3761 4.3761 4.9355 4.9355 5.2595 5.2595 5.3310 5.3310 9.2874 9.2874 9.3099 9.3099 9.3992 9.3992 9.7200 9.7200 10.1653 10.1653 10.1988 10.1988 10.3682 10.3682 10.4995 10.4995 10.5657 10.5657 10.6547 10.6547 10.8219 10.8219 10.8620 10.8620 11.1848 11.1848 11.2334 11.2334 11.3884 11.3884 11.6416 11.6416 11.7371 11.7371 11.8354 11.8354 12.0572 12.0572 12.1416 12.1416 12.3577 12.3577 12.4466 12.4466 12.6936 12.6936 12.8442 12.8442 13.1649 13.1649 13.5039 13.5039 13.9760 13.9760 14.0081 14.0081 14.3479 14.3479 14.4012 14.4012 14.7307 14.7307 14.8833 14.8833 15.3794 15.3794 15.7556 15.7556 16.1544 16.1544 16.2516 16.2516 16.8034 16.8034 17.1113 17.1113 17.1329 17.1329 17.3142 17.3142 17.3875 17.3875 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 0.0861 0.0861 0.0088 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2066 0.1888 ( 10364 PWs) bands (ev): -64.2891 -64.2891 -64.2891 -64.2891 -64.2861 -64.2861 -64.2861 -64.2861 -34.9006 -34.9006 -34.9006 -34.9006 -34.8896 -34.8896 -34.8895 -34.8895 -31.0316 -31.0316 -31.0312 -31.0312 -31.0193 -31.0193 -31.0190 -31.0190 -30.9775 -30.9775 -30.9771 -30.9771 -30.9593 -30.9593 -30.9589 -30.9589 -28.2155 -28.2155 -28.2093 -28.2093 -28.1977 -28.1977 -28.1925 -28.1925 -9.3071 -9.3071 -9.2938 -9.2938 -9.2518 -9.2518 -9.2326 -9.2326 -7.9436 -7.9436 -7.9389 -7.9389 -7.8746 -7.8746 -7.8668 -7.8668 -7.8219 -7.8219 -7.8087 -7.8087 -7.7611 -7.7611 -7.7526 -7.7526 4.5527 4.5527 4.8814 4.8814 5.1803 5.1803 5.2675 5.2675 9.3056 9.3056 9.3776 9.3776 9.4413 9.4413 9.5710 9.5710 10.0933 10.0933 10.2094 10.2094 10.2929 10.2929 10.4482 10.4482 10.4997 10.4997 10.6174 10.6174 10.9339 10.9339 10.9649 10.9649 11.2233 11.2233 11.2737 11.2737 11.4198 11.4198 11.6223 11.6223 11.7096 11.7096 11.8833 11.8833 12.0118 12.0118 12.1926 12.1926 12.4409 12.4409 12.5659 12.5659 12.7322 12.7322 12.9363 12.9363 13.1017 13.1017 13.3007 13.3007 13.7395 13.7395 13.8367 13.8367 14.3561 14.3561 14.5500 14.5500 14.9476 14.9476 15.0474 15.0474 15.3942 15.3942 15.6213 15.6213 16.0572 16.0572 16.3752 16.3752 16.4366 16.4366 17.0039 17.0039 17.1801 17.1801 17.4205 17.4205 17.6301 17.6301 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 0.9996 0.9996 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000-0.0000 ( 10317 PWs) bands (ev): -64.2881 -64.2881 -64.2881 -64.2881 -64.2870 -64.2870 -64.2869 -64.2869 -34.8976 -34.8976 -34.8974 -34.8974 -34.8935 -34.8935 -34.8930 -34.8930 -31.0294 -31.0294 -31.0283 -31.0283 -31.0246 -31.0246 -31.0236 -31.0236 -30.9717 -30.9717 -30.9709 -30.9709 -30.9648 -30.9648 -30.9642 -30.9642 -28.2187 -28.2187 -28.2123 -28.2123 -28.1915 -28.1915 -28.1868 -28.1868 -9.3301 -9.3301 -9.3183 -9.3183 -9.2512 -9.2512 -9.2310 -9.2310 -7.9931 -7.9931 -7.9907 -7.9907 -7.8769 -7.8769 -7.8534 -7.8534 -7.8403 -7.8403 -7.8166 -7.8166 -7.7318 -7.7318 -7.7290 -7.7290 4.8448 4.8448 5.2458 5.2458 5.2579 5.2579 5.3181 5.3181 9.2794 9.2794 9.5051 9.5051 9.6512 9.6512 9.7202 9.7202 10.1149 10.1149 10.3303 10.3303 10.5557 10.5557 10.6273 10.6273 10.7031 10.7031 10.9125 10.9125 10.9916 10.9916 11.2065 11.2065 11.3136 11.3136 11.3344 11.3344 11.4795 11.4795 11.5780 11.5780 11.6905 11.6905 11.7255 11.7255 11.8354 11.8354 11.8807 11.8807 12.0538 12.0538 12.3645 12.3645 12.4256 12.4256 12.6317 12.6317 12.6345 12.6345 12.9544 12.9544 13.2069 13.2069 13.4129 13.4129 13.5823 13.5823 13.9623 13.9623 14.6854 14.6854 14.7685 14.7685 15.6493 15.6493 15.9107 15.9107 16.0429 16.0429 16.4705 16.4705 16.8581 16.8581 16.9873 16.9873 17.1397 17.1397 17.1898 17.1898 17.4304 17.4304 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 0.2044 0.2044 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0000 0.1888 ( 10364 PWs) bands (ev): -64.2881 -64.2881 -64.2881 -64.2881 -64.2870 -64.2870 -64.2870 -64.2870 -34.8975 -34.8975 -34.8974 -34.8974 -34.8934 -34.8934 -34.8931 -34.8931 -31.0293 -31.0293 -31.0285 -31.0285 -31.0244 -31.0244 -31.0237 -31.0237 -30.9717 -30.9717 -30.9710 -30.9710 -30.9649 -30.9649 -30.9641 -30.9641 -28.2172 -28.2172 -28.2141 -28.2141 -28.1902 -28.1902 -28.1878 -28.1878 -9.3277 -9.3277 -9.3219 -9.3219 -9.2463 -9.2463 -9.2362 -9.2362 -7.9910 -7.9910 -7.9887 -7.9887 -7.8871 -7.8871 -7.8798 -7.8798 -7.8149 -7.8149 -7.8076 -7.8076 -7.7316 -7.7316 -7.7296 -7.7296 4.9572 4.9572 5.1580 5.1580 5.2711 5.2711 5.3042 5.3042 9.1169 9.1169 9.2229 9.2229 9.8621 9.8621 9.9187 9.9187 10.1936 10.1936 10.2707 10.2707 10.4206 10.4206 10.4943 10.4943 10.5388 10.5388 10.7567 10.7567 11.1875 11.1875 11.2365 11.2365 11.2701 11.2701 11.3379 11.3379 11.4366 11.4366 11.4923 11.4923 11.7187 11.7187 11.7673 11.7673 12.0560 12.0560 12.1417 12.1417 12.2320 12.2320 12.3670 12.3670 12.5288 12.5288 12.7965 12.7965 12.8418 12.8418 13.0491 13.0491 13.1239 13.1239 13.3192 13.3192 13.6308 13.6308 13.9079 13.9079 14.5122 14.5122 14.5533 14.5533 15.0050 15.0050 15.2291 15.2291 16.6213 16.6213 16.6740 16.6740 16.9915 16.9915 17.1434 17.1434 17.3533 17.3533 17.3983 17.3983 17.4689 17.4689 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 0.9335 0.9335 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2066-0.0000 ( 10347 PWs) bands (ev): -64.2881 -64.2881 -64.2881 -64.2881 -64.2870 -64.2870 -64.2870 -64.2870 -34.8975 -34.8975 -34.8974 -34.8974 -34.8934 -34.8934 -34.8931 -34.8931 -31.0291 -31.0291 -31.0285 -31.0285 -31.0244 -31.0244 -31.0239 -31.0239 -30.9716 -30.9716 -30.9710 -30.9710 -30.9646 -30.9646 -30.9643 -30.9643 -28.2119 -28.2119 -28.2060 -28.2060 -28.1983 -28.1983 -28.1932 -28.1932 -9.3071 -9.3071 -9.2933 -9.2933 -9.2676 -9.2676 -9.2495 -9.2495 -7.9533 -7.9533 -7.9465 -7.9465 -7.8810 -7.8810 -7.8649 -7.8649 -7.8405 -7.8405 -7.8237 -7.8237 -7.7747 -7.7747 -7.7691 -7.7691 4.9572 4.9572 5.1494 5.1494 5.2960 5.2960 5.3175 5.3175 9.2233 9.2233 9.2651 9.2651 9.4772 9.4772 9.6248 9.6248 10.4638 10.4638 10.5618 10.5618 10.6098 10.6098 10.6478 10.6478 10.6914 10.6914 10.8296 10.8296 10.9102 10.9102 10.9749 10.9749 11.3164 11.3164 11.3466 11.3466 11.4085 11.4085 11.5854 11.5854 11.6140 11.6140 11.8413 11.8413 11.9030 11.9030 12.0870 12.0870 12.2587 12.2587 12.3285 12.3285 12.3930 12.3930 12.5382 12.5382 12.6742 12.6742 13.0892 13.0892 13.3206 13.3206 13.3352 13.3352 13.7949 13.7949 14.2675 14.2675 14.4212 14.4212 14.5315 14.5315 15.5314 15.5314 15.5716 15.5716 15.7847 15.7847 16.1606 16.1606 17.0712 17.0712 17.2624 17.2624 17.4902 17.4902 17.6773 17.6773 17.7875 17.7875 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2066 0.1888 ( 10326 PWs) bands (ev): -64.2881 -64.2881 -64.2881 -64.2881 -64.2870 -64.2870 -64.2870 -64.2870 -34.8975 -34.8975 -34.8974 -34.8974 -34.8933 -34.8933 -34.8932 -34.8932 -31.0291 -31.0291 -31.0287 -31.0287 -31.0243 -31.0243 -31.0239 -31.0239 -30.9715 -30.9715 -30.9711 -30.9711 -30.9647 -30.9647 -30.9643 -30.9643 -28.2106 -28.2106 -28.2078 -28.2078 -28.1967 -28.1967 -28.1943 -28.1943 -9.3047 -9.3047 -9.2981 -9.2981 -9.2622 -9.2622 -9.2535 -9.2535 -7.9536 -7.9536 -7.9500 -7.9500 -7.8808 -7.8808 -7.8749 -7.8749 -7.8298 -7.8298 -7.8245 -7.8245 -7.7705 -7.7705 -7.7682 -7.7682 5.0359 5.0359 5.1461 5.1461 5.2676 5.2676 5.2943 5.2943 9.1686 9.1686 9.2734 9.2734 9.4167 9.4167 9.6951 9.6951 10.3260 10.3260 10.4401 10.4401 10.5120 10.5120 10.5995 10.5995 10.7164 10.7164 10.7504 10.7504 10.9732 10.9732 11.0562 11.0562 11.2863 11.2863 11.3923 11.3923 11.4509 11.4509 11.5956 11.5956 11.6876 11.6876 11.7663 11.7663 11.9369 11.9369 12.0392 12.0392 12.1742 12.1742 12.2376 12.2376 12.3938 12.3938 12.5998 12.5998 13.1086 13.1086 13.2274 13.2274 13.3564 13.3564 13.4975 13.4975 13.9461 13.9461 14.3369 14.3369 14.4288 14.4288 14.5925 14.5925 15.1837 15.1837 15.4005 15.4005 15.8849 15.8849 16.1452 16.1452 17.0335 17.0335 17.2215 17.2215 17.4695 17.4695 17.6354 17.6354 17.8544 17.8544 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 0.4580 0.4580 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 13.9438 ev ! total energy = -1287.94153001 Ry Harris-Foulkes estimate = -1287.94153001 Ry estimated scf accuracy < 6.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -497.61670418 Ry hartree contribution = 308.23398546 Ry xc contribution = -217.78924938 Ry ewald contribution = -880.76907583 Ry smearing contrib. (-TS) = -0.00048608 Ry convergence has been achieved in 10 iterations Writing output data file YGeRh.save init_run : 3.51s CPU 3.68s WALL ( 1 calls) electrons : 90.30s CPU 94.14s WALL ( 1 calls) Called by init_run: wfcinit : 2.87s CPU 2.94s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 78.93s CPU 79.74s WALL ( 10 calls) sum_band : 9.91s CPU 10.09s WALL ( 10 calls) v_of_rho : 0.09s CPU 0.09s WALL ( 11 calls) v_h : 0.00s CPU 0.01s WALL ( 11 calls) v_xc : 0.08s CPU 0.08s WALL ( 11 calls) newd : 1.37s CPU 1.41s WALL ( 11 calls) mix_rho : 0.06s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.09s WALL ( 252 calls) cegterg : 77.29s CPU 78.09s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.28s CPU 1.28s WALL ( 120 calls) addusdens : 0.71s CPU 0.72s WALL ( 10 calls) Called by *egterg: h_psi : 42.15s CPU 42.88s WALL ( 555 calls) s_psi : 5.22s CPU 5.19s WALL ( 555 calls) g_psi : 0.10s CPU 0.06s WALL ( 423 calls) cdiaghg : 24.08s CPU 24.16s WALL ( 543 calls) cegterg:over : 3.59s CPU 3.54s WALL ( 423 calls) cegterg:upda : 2.15s CPU 2.19s WALL ( 423 calls) cegterg:last : 0.84s CPU 0.86s WALL ( 120 calls) cdiaghg:chol : 1.10s CPU 1.14s WALL ( 543 calls) cdiaghg:inve : 0.87s CPU 0.89s WALL ( 543 calls) cdiaghg:para : 1.80s CPU 1.83s WALL ( 1086 calls) Called by h_psi: h_psi:vloc : 34.24s CPU 34.99s WALL ( 555 calls) h_psi:vnl : 7.79s CPU 7.78s WALL ( 555 calls) add_vuspsi : 4.03s CPU 4.09s WALL ( 555 calls) General routines calbec : 5.06s CPU 4.99s WALL ( 675 calls) fft : 0.19s CPU 0.22s WALL ( 325 calls) ffts : 0.02s CPU 0.02s WALL ( 84 calls) fftw : 38.88s CPU 39.67s WALL ( 245956 calls) interpolate : 0.07s CPU 0.08s WALL ( 84 calls) Parallel routines fft_scatter : 28.70s CPU 29.31s WALL ( 246365 calls) PWSCF : 1m40.70s CPU 1m46.00s WALL This run was terminated on: 21:50:37 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=