Program PWSCF v.5.1.1 starts on 17Nov2015 at 16:36:49 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 48 processors R & G space division: proc/nbgrp/npool/nimage = 48 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 Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S 3P 3P renormalized file Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 5S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 92 50 14 2798 1124 172 Max 93 51 15 2800 1140 175 Sum 4417 2407 685 134373 54339 8287 bravais-lattice index = 14 lattice parameter (alat) = 12.6083 a.u. unit-cell volume = 987.0441 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 55.0000 Ry charge density cutoff = 402.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.3000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.608252 celldm(2)= 1.000000 celldm(3)= 0.568645 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 0.568645 ) 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 1.758566 ) PseudoPot. # 1 for Ge read from file: /home/autes/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 Sc read from file: /home/autes/Pseudo/Sc.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: e27f768e72ba10e20459589e24f2b6a7 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 1173 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 Rh read from file: /home/autes/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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Sc 11.00 44.95590 Sc( 1.00) Rh 17.00 102.90550 Rh( 1.00) 12 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 7) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 7) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 8) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3h (-62m) there are 9 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3C2' s_h 2S3 -2S3 3s_v -3C2' -s_h' -3s_v G_7 2.00 -2.00 1.00 -1.00 0.00 0.00 1.73 -1.73 0.00 G_8 2.00 -2.00 1.00 -1.00 0.00 0.00 -1.73 1.73 0.00 G_9 2.00 -2.00 -2.00 2.00 0.00 0.00 0.00 0.00 0.00 the symmetry operations in each class: E 1 3C2'-3C2' 2 5 -6 -2 6 -5 2C3 3 4 3s_v-3s_v 7 -7 3s_v-3s_v 8 -8 -12 -11 11 12 2S3 9 10 -E -1 -2C3 -3 -4 -2S3 -9 -10 Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2930944), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5861887), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.8792831), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.2930944), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.5861887), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.8792831), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.2930944), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.5861887), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.8792831), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.2930944), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.5861887), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.8792831), wk = 0.0625000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.1250000 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.1250000 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0625000 Dense grid: 134373 G-vectors FFT dimensions: ( 81, 81, 45) Smooth grid: 54339 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.52 Mb ( 292, 116) NL pseudopotentials 0.55 Mb ( 146, 246) Each V/rho on FFT grid 0.10 Mb ( 6561) Each G-vector array 0.02 Mb ( 2800) G-vector shells 0.01 Mb ( 1250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.07 Mb ( 292, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 0.80 Mb ( 6561, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 95.98873, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 46.0 secs per-process dynamical memory: 65.8 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 66.2 secs total energy = -1008.72234300 Ry Harris-Foulkes estimate = -1009.26631635 Ry estimated scf accuracy < 1.15928031 Ry iteration # 2 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 4.2 total cpu time spent up to now is 89.3 secs total energy = -1008.85728214 Ry Harris-Foulkes estimate = -1009.31468149 Ry estimated scf accuracy < 2.04120690 Ry iteration # 3 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.21E-03, avg # of iterations = 2.8 total cpu time spent up to now is 105.9 secs total energy = -1009.08292587 Ry Harris-Foulkes estimate = -1009.09537677 Ry estimated scf accuracy < 0.03867147 Ry iteration # 4 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.03E-05, avg # of iterations = 5.6 total cpu time spent up to now is 135.6 secs total energy = -1009.09109861 Ry Harris-Foulkes estimate = -1009.09405629 Ry estimated scf accuracy < 0.00962458 Ry iteration # 5 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.00E-05, avg # of iterations = 2.9 total cpu time spent up to now is 151.2 secs total energy = -1009.09213659 Ry Harris-Foulkes estimate = -1009.09247211 Ry estimated scf accuracy < 0.00167430 Ry iteration # 6 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.74E-06, avg # of iterations = 6.1 total cpu time spent up to now is 177.7 secs total energy = -1009.09237703 Ry Harris-Foulkes estimate = -1009.09253769 Ry estimated scf accuracy < 0.00028934 Ry iteration # 7 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 4.9 total cpu time spent up to now is 206.8 secs total energy = -1009.09242137 Ry Harris-Foulkes estimate = -1009.09258816 Ry estimated scf accuracy < 0.00068169 Ry iteration # 8 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 3.01E-07, avg # of iterations = 1.4 total cpu time spent up to now is 219.7 secs total energy = -1009.09242816 Ry Harris-Foulkes estimate = -1009.09246865 Ry estimated scf accuracy < 0.00008061 Ry iteration # 9 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 8.40E-08, avg # of iterations = 4.1 total cpu time spent up to now is 246.6 secs total energy = -1009.09248662 Ry Harris-Foulkes estimate = -1009.09249664 Ry estimated scf accuracy < 0.00007294 Ry iteration # 10 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 7.60E-08, avg # of iterations = 1.1 total cpu time spent up to now is 259.1 secs total energy = -1009.09247212 Ry Harris-Foulkes estimate = -1009.09248750 Ry estimated scf accuracy < 0.00004163 Ry iteration # 11 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.34E-08, avg # of iterations = 3.9 total cpu time spent up to now is 279.5 secs total energy = -1009.09248142 Ry Harris-Foulkes estimate = -1009.09248223 Ry estimated scf accuracy < 0.00000163 Ry iteration # 12 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 4.5 total cpu time spent up to now is 302.7 secs total energy = -1009.09248188 Ry Harris-Foulkes estimate = -1009.09248188 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 55.00 Ry beta=0.30 Davidson diagonalization with overlap ethr = 4.05E-11, avg # of iterations = 4.2 total cpu time spent up to now is 326.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6779 PWs) bands (ev): -64.1189 -64.1189 -64.1074 -64.1074 -64.1074 -64.1074 -35.0734 -35.0734 -35.0651 -35.0651 -35.0596 -35.0596 -34.7278 -34.7278 -34.7192 -34.7192 -34.6933 -34.6933 -30.9095 -30.9095 -30.8785 -30.8785 -30.8119 -30.8119 -30.7700 -30.7700 -30.7637 -30.7637 -30.7464 -30.7464 -14.0739 -14.0739 -14.0681 -14.0681 -14.0245 -14.0245 -13.5941 -13.5941 -13.5830 -13.5830 -13.5578 -13.5578 -13.5374 -13.5374 -13.5235 -13.5235 -13.4810 -13.4810 3.6022 3.6022 5.1230 5.1230 5.7967 5.7967 9.5451 9.5451 9.5638 9.5638 9.7393 9.7393 9.9509 9.9509 9.9813 9.9813 10.4699 10.4699 10.9336 10.9336 10.9899 10.9899 11.4095 11.4095 11.5120 11.5120 11.5746 11.5746 11.7032 11.7032 11.7541 11.7541 11.9722 11.9722 12.2084 12.2084 12.2921 12.2921 12.9645 12.9645 13.0213 13.0213 14.0800 14.0800 14.3971 14.3971 14.6972 14.6972 14.7785 14.7785 15.0560 15.0560 15.0840 15.0840 15.9024 15.9024 15.9417 15.9417 15.9469 15.9469 15.9683 15.9683 16.7348 16.7348 16.8987 16.8987 17.0489 17.0500 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 0.0028 0.0028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2931 ( 6767 PWs) bands (ev): -64.1188 -64.1188 -64.1073 -64.1073 -64.1073 -64.1073 -35.0735 -35.0735 -35.0632 -35.0623 -35.0586 -35.0586 -34.7284 -34.7284 -34.7219 -34.7204 -34.6927 -34.6927 -30.9096 -30.9096 -30.8787 -30.8787 -30.8120 -30.8118 -30.7718 -30.7712 -30.7650 -30.7650 -30.7477 -30.7477 -14.0765 -14.0765 -14.0711 -14.0697 -14.0303 -14.0303 -13.5960 -13.5960 -13.5840 -13.5840 -13.5672 -13.5652 -13.5430 -13.5430 -13.5299 -13.5299 -13.4806 -13.4801 3.8540 3.8540 5.2189 5.2189 5.8177 5.8177 9.6066 9.6066 9.7759 9.7759 9.7826 9.7841 10.0761 10.0998 10.1210 10.1210 10.4192 10.4192 11.0450 11.0451 11.0451 11.0977 11.2822 11.2822 11.3118 11.3816 11.3816 11.4786 11.4889 11.5979 11.5979 11.7235 11.8855 11.8855 12.1174 12.1174 12.2211 12.2581 13.1686 13.1686 13.2317 13.2388 13.2388 13.2751 14.0310 14.0310 14.3167 14.3167 15.2097 15.2370 15.2370 15.2585 15.5027 15.5027 15.5396 15.5655 15.5655 15.5727 16.2315 16.2315 16.2705 16.2721 16.2943 16.2943 16.7709 16.7741 16.7741 16.8047 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 0.5074 0.5074 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5862 ( 6815 PWs) bands (ev): -64.1187 -64.1187 -64.1072 -64.1072 -64.1072 -64.1072 -35.0736 -35.0736 -35.0585 -35.0576 -35.0566 -35.0566 -34.7296 -34.7296 -34.7259 -34.7244 -34.6917 -34.6917 -30.9100 -30.9100 -30.8789 -30.8789 -30.8122 -30.8120 -30.7747 -30.7741 -30.7677 -30.7677 -30.7503 -30.7503 -14.0824 -14.0824 -14.0764 -14.0750 -14.0432 -14.0432 -13.6023 -13.6023 -13.5897 -13.5897 -13.5836 -13.5818 -13.5507 -13.5507 -13.5382 -13.5382 -13.4791 -13.4786 4.4882 4.4882 5.3849 5.3849 5.8613 5.8613 9.3487 9.3487 9.9376 9.9376 10.1390 10.1459 10.1502 10.1502 10.2226 10.2298 10.2967 10.2967 11.0350 11.0350 11.0648 11.0890 11.0890 11.1104 11.4681 11.4681 11.5722 11.5763 11.6951 11.7043 11.7043 11.7902 11.7902 11.8477 11.9608 11.9608 12.1061 12.1378 12.4865 12.4865 13.5855 13.5855 13.6324 13.6488 13.6547 13.6547 14.1383 14.1383 14.2870 14.2870 14.3667 14.4209 14.4219 14.4219 16.0432 16.0556 16.0625 16.0625 16.2824 16.2836 16.3018 16.3018 16.4446 16.4446 16.4495 16.4653 16.5941 16.5941 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 0.9013 0.9013 0.0255 0.0005 0.0005 0.0005 0.0000 0.0000 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 0.0000-0.8793 ( 6784 PWs) bands (ev): -64.1187 -64.1187 -64.1071 -64.1071 -64.1071 -64.1071 -35.0737 -35.0737 -35.0556 -35.0556 -35.0556 -35.0556 -34.7302 -34.7302 -34.7271 -34.7271 -34.6912 -34.6912 -30.9102 -30.9102 -30.8790 -30.8790 -30.8122 -30.8122 -30.7758 -30.7758 -30.7690 -30.7690 -30.7515 -30.7515 -14.0856 -14.0856 -14.0787 -14.0787 -14.0499 -14.0499 -13.6067 -13.6067 -13.5942 -13.5942 -13.5906 -13.5906 -13.5530 -13.5530 -13.5399 -13.5399 -13.4779 -13.4779 4.9782 4.9782 5.3759 5.3759 5.8841 5.8841 9.2174 9.2174 9.4382 9.4382 10.1255 10.1255 10.1726 10.1726 10.3571 10.3571 10.4068 10.4068 10.9352 10.9352 11.0110 11.0110 11.0199 11.0199 11.5833 11.5833 11.7333 11.7333 11.8205 11.8205 11.8367 11.8367 12.0214 12.0214 12.5636 12.5636 12.9231 12.9231 12.9297 12.9297 12.9888 12.9888 13.0380 13.0380 13.3922 13.3922 13.4326 13.4326 13.9038 13.9038 13.9084 13.9084 14.1267 14.1267 16.1686 16.1686 16.1824 16.1824 16.2012 16.2012 16.2237 16.2237 16.5437 16.5437 16.5512 16.5512 16.9204 16.9204 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 0.0000 0.0000 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 0.2887-0.0000 ( 6834 PWs) bands (ev): -64.1189 -64.1189 -64.1074 -64.1074 -64.1074 -64.1074 -35.0725 -35.0724 -35.0653 -35.0650 -35.0605 -35.0603 -34.7277 -34.7274 -34.7213 -34.7210 -34.6918 -34.6918 -30.9091 -30.9091 -30.8789 -30.8789 -30.8120 -30.8120 -30.7702 -30.7702 -30.7637 -30.7637 -30.7462 -30.7462 -14.0715 -14.0706 -14.0643 -14.0632 -14.0304 -14.0302 -13.5923 -13.5892 -13.5781 -13.5730 -13.5540 -13.5537 -13.5433 -13.5433 -13.5259 -13.5225 -13.4929 -13.4914 3.8328 3.8331 5.0234 5.0259 5.5747 5.5773 9.1812 9.2069 9.3157 9.3408 9.7918 9.7936 9.8297 9.8401 10.1747 10.1840 10.5358 10.5388 10.8116 10.8190 10.9434 10.9565 11.2823 11.2882 11.5712 11.5805 11.7115 11.7293 11.8871 11.9252 12.1149 12.1250 12.1872 12.2206 12.2568 12.2785 12.3947 12.3963 12.7554 12.8168 13.1773 13.2216 14.2326 14.2361 14.3587 14.4207 14.4950 14.4986 14.5305 14.5775 14.9797 14.9956 15.1616 15.1795 15.6188 15.6257 15.7072 15.7159 15.9961 16.0139 16.3459 16.3496 17.0117 17.0277 17.0688 17.0717 17.0781 17.0930 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 0.9980 0.9974 0.0448 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2931 ( 6793 PWs) bands (ev): -64.1188 -64.1188 -64.1073 -64.1073 -64.1073 -64.1073 -35.0722 -35.0721 -35.0636 -35.0630 -35.0595 -35.0593 -34.7281 -34.7278 -34.7229 -34.7219 -34.6920 -34.6919 -30.9093 -30.9093 -30.8789 -30.8788 -30.8123 -30.8119 -30.7717 -30.7714 -30.7652 -30.7652 -30.7475 -30.7474 -14.0741 -14.0732 -14.0673 -14.0657 -14.0355 -14.0353 -13.5944 -13.5916 -13.5794 -13.5748 -13.5623 -13.5610 -13.5502 -13.5492 -13.5313 -13.5271 -13.4922 -13.4907 4.0611 4.0614 5.1398 5.1419 5.6346 5.6368 9.2791 9.3070 9.5313 9.5493 9.7005 9.7104 9.9352 9.9501 10.3618 10.3767 10.5404 10.5416 10.8414 10.8599 11.0086 11.0285 11.1072 11.1491 11.3753 11.4365 11.6574 11.6784 11.6986 11.7592 11.9533 12.0321 12.0594 12.1529 12.2192 12.2282 12.3338 12.4089 12.8411 12.8826 13.2859 13.3205 13.3731 13.3805 13.9003 13.9145 14.4855 14.5216 14.9777 15.0232 15.0665 15.0734 15.1698 15.2166 15.6455 15.6661 15.9180 15.9279 16.0099 16.0115 16.0375 16.0546 16.7635 16.7760 16.7839 16.7905 17.2659 17.2682 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.5862 ( 6796 PWs) bands (ev): -64.1187 -64.1187 -64.1072 -64.1072 -64.1072 -64.1072 -35.0715 -35.0714 -35.0600 -35.0593 -35.0575 -35.0570 -34.7291 -34.7287 -34.7255 -34.7245 -34.6925 -34.6923 -30.9097 -30.9097 -30.8788 -30.8787 -30.8126 -30.8122 -30.7745 -30.7742 -30.7682 -30.7682 -30.7499 -30.7499 -14.0801 -14.0794 -14.0734 -14.0718 -14.0469 -14.0468 -13.6013 -13.5992 -13.5868 -13.5847 -13.5778 -13.5771 -13.5584 -13.5545 -13.5381 -13.5324 -13.4904 -13.4890 4.6153 4.6155 5.3803 5.3811 5.7589 5.7595 9.0329 9.0406 9.7840 9.7926 9.9214 9.9354 10.1719 10.1986 10.3035 10.3186 10.5836 10.6258 10.6960 10.7135 10.9003 10.9202 11.2537 11.2658 11.5612 11.6020 11.6529 11.6914 11.7469 11.7694 11.8462 11.8737 11.9648 12.0366 12.1046 12.1465 12.3607 12.3759 12.7472 12.7873 12.9114 12.9295 13.2605 13.3052 13.5355 13.5628 14.0323 14.0480 14.2633 14.3056 14.5377 14.5926 14.6793 14.6898 15.9716 15.9862 16.1370 16.1490 16.2539 16.2702 16.3817 16.4064 16.5893 16.6046 16.7005 16.7074 17.0472 17.0504 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 0.9812 0.6989 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.8793 ( 6788 PWs) bands (ev): -64.1186 -64.1186 -64.1071 -64.1071 -64.1071 -64.1071 -35.0712 -35.0712 -35.0579 -35.0579 -35.0560 -35.0560 -34.7294 -34.7294 -34.7263 -34.7263 -34.6926 -34.6926 -30.9099 -30.9099 -30.8788 -30.8788 -30.8126 -30.8126 -30.7757 -30.7757 -30.7697 -30.7697 -30.7511 -30.7511 -14.0834 -14.0828 -14.0764 -14.0756 -14.0530 -14.0528 -13.6058 -13.6042 -13.5926 -13.5914 -13.5855 -13.5852 -13.5597 -13.5549 -13.5395 -13.5336 -13.4893 -13.4879 4.9864 4.9864 5.4861 5.4870 5.8239 5.8250 8.8632 8.8636 9.4483 9.4484 9.9217 9.9226 10.3661 10.3790 10.4001 10.4018 10.5310 10.5495 10.6683 10.6983 10.9204 10.9259 11.1918 11.2042 11.7280 11.7710 11.8147 11.8374 11.9499 11.9907 12.0543 12.1272 12.2070 12.2646 12.5111 12.5113 12.6491 12.6702 12.7492 12.7808 12.9416 12.9633 12.9863 12.9883 13.0655 13.0690 13.3553 13.3558 13.5375 13.5465 13.7830 13.7870 14.6939 14.7052 16.0722 16.0730 16.2662 16.2671 16.3795 16.4194 16.4350 16.4832 16.7832 16.7888 16.8141 16.8151 17.1461 17.1490 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 0.0000 0.0000 0.0000 0.0000 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 ( 6804 PWs) bands (ev): -64.1189 -64.1189 -64.1074 -64.1074 -64.1074 -64.1074 -35.0708 -35.0708 -35.0662 -35.0662 -35.0608 -35.0608 -34.7270 -34.7270 -34.7231 -34.7231 -34.6904 -34.6904 -30.9087 -30.9087 -30.8792 -30.8792 -30.8122 -30.8122 -30.7703 -30.7703 -30.7636 -30.7636 -30.7460 -30.7460 -14.0693 -14.0693 -14.0534 -14.0534 -14.0405 -14.0405 -13.5871 -13.5871 -13.5623 -13.5623 -13.5565 -13.5565 -13.5420 -13.5420 -13.5293 -13.5293 -13.5047 -13.5047 4.2311 4.2311 4.7563 4.7563 5.3492 5.3492 8.9725 8.9725 9.2412 9.2412 9.5374 9.5374 9.8983 9.8983 10.2358 10.2358 10.6452 10.6452 10.9554 10.9554 11.1013 11.1013 11.2234 11.2234 11.4576 11.4576 11.5903 11.5903 11.9217 11.9217 12.2837 12.2837 12.3142 12.3142 12.3452 12.3452 12.4909 12.4909 13.0274 13.0274 13.5494 13.5494 13.8524 13.8524 14.1663 14.1663 14.6401 14.6401 14.8713 14.8713 15.0990 15.0990 15.2625 15.2625 15.3790 15.3790 15.3945 15.3945 15.9408 15.9408 16.6634 16.6634 17.0290 17.0290 17.2153 17.2153 17.2442 17.2442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2931 ( 6822 PWs) bands (ev): -64.1189 -64.1189 -64.1074 -64.1074 -64.1074 -64.1074 -35.0701 -35.0697 -35.0651 -35.0651 -35.0599 -35.0596 -34.7278 -34.7269 -34.7238 -34.7237 -34.6914 -34.6912 -30.9090 -30.9089 -30.8791 -30.8789 -30.8127 -30.8121 -30.7716 -30.7716 -30.7653 -30.7653 -30.7472 -30.7472 -14.0727 -14.0716 -14.0578 -14.0564 -14.0448 -14.0445 -13.5894 -13.5888 -13.5691 -13.5661 -13.5637 -13.5635 -13.5479 -13.5468 -13.5321 -13.5319 -13.5055 -13.5049 4.3966 4.3969 4.9447 4.9449 5.4365 5.4367 9.0284 9.0507 9.4450 9.4491 9.5628 9.5710 9.8129 9.8488 10.5007 10.5191 10.6265 10.6556 10.9166 10.9841 11.0738 11.1004 11.1912 11.2029 11.3463 11.3674 11.5734 11.6016 11.6214 11.6592 12.1442 12.1689 12.1818 12.2448 12.2862 12.3174 12.4161 12.4470 13.1341 13.1362 13.3121 13.3655 13.4366 13.4463 13.7966 13.8399 14.5810 14.6050 14.6443 14.6506 14.9765 15.0282 15.2220 15.2412 15.6781 15.7182 15.7203 15.7725 16.0515 16.0761 16.3756 16.3886 16.6523 16.6751 17.0712 17.0848 17.5499 17.5562 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5862 ( 6804 PWs) bands (ev): -64.1187 -64.1187 -64.1072 -64.1072 -64.1072 -64.1072 -35.0682 -35.0678 -35.0631 -35.0627 -35.0580 -35.0571 -34.7287 -34.7276 -34.7250 -34.7248 -34.6933 -34.6930 -30.9095 -30.9093 -30.8787 -30.8786 -30.8131 -30.8125 -30.7743 -30.7742 -30.7687 -30.7686 -30.7496 -30.7496 -14.0790 -14.0780 -14.0657 -14.0643 -14.0538 -14.0535 -13.5966 -13.5957 -13.5821 -13.5803 -13.5801 -13.5786 -13.5537 -13.5527 -13.5333 -13.5332 -13.5045 -13.5040 4.7731 4.7731 5.3880 5.3881 5.6192 5.6199 8.7367 8.7458 9.7307 9.7433 9.8050 9.8087 10.0007 10.0119 10.3707 10.3768 10.7212 10.7359 10.8459 10.8743 11.1730 11.2149 11.2488 11.2557 11.4608 11.4852 11.6628 11.7189 11.7251 11.7524 11.9338 11.9595 11.9806 12.0410 12.1124 12.1584 12.3704 12.3862 12.7338 12.7395 13.2004 13.2320 13.3616 13.3960 13.4220 13.4402 13.5467 13.5776 14.0941 14.1615 14.5538 14.6367 14.9198 14.9240 15.9711 15.9783 16.2995 16.3048 16.3446 16.3623 16.4134 16.4233 16.8011 16.8053 16.8686 16.8841 17.4908 17.4993 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.8793 ( 6788 PWs) bands (ev): -64.1186 -64.1186 -64.1071 -64.1071 -64.1071 -64.1071 -35.0670 -35.0670 -35.0618 -35.0618 -35.0565 -35.0565 -34.7287 -34.7287 -34.7253 -34.7253 -34.6941 -34.6941 -30.9096 -30.9096 -30.8785 -30.8785 -30.8130 -30.8130 -30.7756 -30.7756 -30.7703 -30.7703 -30.7507 -30.7507 -14.0819 -14.0819 -14.0693 -14.0693 -14.0586 -14.0586 -13.6010 -13.6010 -13.5888 -13.5888 -13.5872 -13.5872 -13.5544 -13.5544 -13.5327 -13.5327 -13.5033 -13.5033 4.9945 4.9945 5.6624 5.6624 5.7137 5.7137 8.5421 8.5421 9.5504 9.5504 9.6845 9.6845 10.2238 10.2238 10.3893 10.3893 10.6780 10.6780 10.9465 10.9465 11.2295 11.2295 11.4176 11.4176 11.7171 11.7171 11.8209 11.8209 11.8435 11.8435 12.0275 12.0275 12.3057 12.3057 12.3376 12.3376 12.3997 12.3997 12.5537 12.5537 13.0244 13.0244 13.0385 13.0385 13.2710 13.2710 13.3181 13.3181 13.4907 13.4907 13.5596 13.5596 14.8861 14.8861 16.0703 16.0703 16.5340 16.5340 16.5572 16.5572 16.6936 16.6936 16.8451 16.8451 16.9276 16.9276 17.4187 17.4187 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 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 6797 PWs) bands (ev): -64.1189 -64.1189 -64.1074 -64.1074 -64.1074 -64.1074 -35.0706 -35.0706 -35.0666 -35.0666 -35.0607 -35.0607 -34.7270 -34.7270 -34.7231 -34.7231 -34.6904 -34.6904 -30.9087 -30.9087 -30.8791 -30.8791 -30.8121 -30.8121 -30.7703 -30.7703 -30.7636 -30.7636 -30.7460 -30.7460 -14.0683 -14.0683 -14.0549 -14.0549 -14.0399 -14.0399 -13.5847 -13.5847 -13.5683 -13.5683 -13.5548 -13.5548 -13.5424 -13.5424 -13.5250 -13.5250 -13.5066 -13.5066 4.1874 4.1874 4.9049 4.9049 5.2349 5.2349 9.0527 9.0527 9.2012 9.2012 9.4272 9.4272 9.8971 9.8971 10.4812 10.4812 10.5162 10.5162 10.8200 10.8200 11.1258 11.1258 11.2499 11.2499 11.4120 11.4120 11.9333 11.9333 12.0680 12.0680 12.1689 12.1689 12.1933 12.1933 12.3747 12.3747 12.4588 12.4588 12.8246 12.8246 13.2469 13.2469 14.1544 14.1544 14.3414 14.3414 14.5390 14.5390 14.8894 14.8894 15.1493 15.1493 15.2054 15.2054 15.2480 15.2480 15.4810 15.4810 15.8050 15.8050 16.7229 16.7229 17.1649 17.1650 17.2143 17.2144 17.2664 17.2666 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 0.1439 0.1439 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2931 ( 6818 PWs) bands (ev): -64.1188 -64.1188 -64.1073 -64.1073 -64.1073 -64.1073 -35.0698 -35.0697 -35.0654 -35.0653 -35.0597 -35.0596 -34.7276 -34.7272 -34.7239 -34.7236 -34.6914 -34.6913 -30.9090 -30.9089 -30.8790 -30.8790 -30.8127 -30.8121 -30.7716 -30.7716 -30.7653 -30.7653 -30.7472 -30.7472 -14.0716 -14.0713 -14.0586 -14.0579 -14.0442 -14.0442 -13.5868 -13.5866 -13.5738 -13.5723 -13.5626 -13.5617 -13.5482 -13.5480 -13.5280 -13.5279 -13.5069 -13.5068 4.3651 4.3653 5.0565 5.0572 5.3520 5.3527 9.0674 9.0778 9.3810 9.3900 9.4824 9.4943 9.9199 9.9394 10.5755 10.5759 10.6019 10.6457 10.8694 10.8949 11.0421 11.0726 11.1318 11.2059 11.2621 11.3002 11.7532 11.7836 11.9016 11.9451 12.0519 12.1013 12.1976 12.2532 12.2957 12.3508 12.4264 12.4721 12.7477 12.7680 13.2532 13.2562 13.5730 13.5892 13.6066 13.6626 14.6667 14.6783 14.9576 14.9716 15.0450 15.0581 15.2099 15.2379 15.5255 15.5330 15.7655 15.7656 15.8506 15.8746 16.3420 16.3464 16.8921 16.9079 17.0352 17.0491 17.5367 17.5406 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5862 ( 6798 PWs) bands (ev): -64.1187 -64.1187 -64.1072 -64.1072 -64.1072 -64.1072 -35.0682 -35.0679 -35.0628 -35.0627 -35.0578 -35.0575 -34.7284 -34.7279 -34.7250 -34.7248 -34.6932 -34.6931 -30.9094 -30.9093 -30.8787 -30.8786 -30.8131 -30.8125 -30.7743 -30.7742 -30.7687 -30.7686 -30.7496 -30.7496 -14.0783 -14.0780 -14.0657 -14.0651 -14.0535 -14.0535 -13.5941 -13.5941 -13.5862 -13.5845 -13.5782 -13.5779 -13.5543 -13.5541 -13.5300 -13.5300 -13.5057 -13.5056 4.7651 4.7652 5.4113 5.4119 5.6071 5.6079 8.7442 8.7478 9.6705 9.6757 9.6879 9.7060 10.1767 10.1854 10.4660 10.4694 10.5974 10.6218 10.8658 10.8895 11.0607 11.0634 11.2701 11.2901 11.4050 11.4148 11.6861 11.7801 11.7812 11.8789 11.9500 12.0110 12.1029 12.1342 12.2617 12.2814 12.5708 12.5751 12.6218 12.6423 12.9634 12.9770 13.0306 13.0830 13.3845 13.4109 13.6584 13.6852 14.2833 14.3212 14.4716 14.5168 14.9920 14.9990 16.0401 16.0483 16.2286 16.2449 16.2938 16.3170 16.4127 16.4196 16.7937 16.8094 16.8837 16.8941 17.3684 17.3698 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 0.9231 0.4246 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.8793 ( 6782 PWs) bands (ev): -64.1186 -64.1186 -64.1072 -64.1072 -64.1071 -64.1071 -35.0672 -35.0672 -35.0613 -35.0613 -35.0567 -35.0567 -34.7286 -34.7286 -34.7255 -34.7255 -34.6941 -34.6941 -30.9096 -30.9096 -30.8785 -30.8785 -30.8130 -30.8130 -30.7756 -30.7756 -30.7703 -30.7703 -30.7507 -30.7507 -14.0818 -14.0818 -14.0694 -14.0694 -14.0586 -14.0586 -13.5992 -13.5992 -13.5922 -13.5922 -13.5861 -13.5861 -13.5554 -13.5554 -13.5297 -13.5297 -13.5047 -13.5047 4.9944 4.9944 5.6305 5.6305 5.7482 5.7482 8.5361 8.5361 9.5271 9.5271 9.7144 9.7144 10.3087 10.3087 10.5103 10.5103 10.5603 10.5603 10.7372 10.7372 11.1682 11.1682 11.2508 11.2508 11.7901 11.7901 11.9670 11.9670 12.0554 12.0554 12.2072 12.2072 12.2515 12.2515 12.3578 12.3578 12.5301 12.5301 12.5687 12.5687 12.7779 12.7779 13.0566 13.0566 13.0955 13.0955 13.3117 13.3117 13.4519 13.4519 13.5706 13.5706 14.9101 14.9101 16.2066 16.2066 16.5003 16.5003 16.5775 16.5775 16.6628 16.6628 16.8509 16.8509 16.8622 16.8622 17.3333 17.3333 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 0.0000 0.0000 0.0000 0.0000 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 14.3171 ev ! total energy = -1009.09248189 Ry Harris-Foulkes estimate = -1009.09248189 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -395.31197043 Ry hartree contribution = 241.22841123 Ry xc contribution = -162.15108357 Ry ewald contribution = -692.85752114 Ry smearing contrib. (-TS) = -0.00031798 Ry convergence has been achieved in 13 iterations Writing output data file ScGeRh.save init_run : 11.58s CPU 21.67s WALL ( 1 calls) electrons : 272.43s CPU 280.45s WALL ( 1 calls) Called by init_run: wfcinit : 4.96s CPU 6.00s WALL ( 1 calls) potinit : 0.72s CPU 1.53s WALL ( 1 calls) Called by electrons: c_bands : 238.86s CPU 245.01s WALL ( 13 calls) sum_band : 24.89s CPU 25.23s WALL ( 13 calls) v_of_rho : 0.54s CPU 1.04s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.51s CPU 0.72s WALL ( 14 calls) newd : 8.44s CPU 8.64s WALL ( 14 calls) mix_rho : 0.38s CPU 1.27s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.30s WALL ( 432 calls) cegterg : 233.21s CPU 239.05s WALL ( 208 calls) Called by sum_band: sum_band:bec : 3.03s CPU 3.12s WALL ( 208 calls) addusdens : 3.08s CPU 3.08s WALL ( 13 calls) Called by *egterg: h_psi : 87.64s CPU 90.33s WALL ( 1003 calls) s_psi : 13.51s CPU 13.53s WALL ( 1003 calls) g_psi : 0.16s CPU 0.19s WALL ( 779 calls) cdiaghg : 94.90s CPU 96.29s WALL ( 987 calls) cegterg:over : 18.02s CPU 17.88s WALL ( 779 calls) cegterg:upda : 5.38s CPU 5.44s WALL ( 779 calls) cegterg:last : 2.53s CPU 2.56s WALL ( 208 calls) Called by h_psi: h_psi:vloc : 62.57s CPU 64.04s WALL ( 1003 calls) h_psi:vnl : 24.89s CPU 26.05s WALL ( 1003 calls) add_vuspsi : 10.16s CPU 10.68s WALL ( 1003 calls) General routines calbec : 20.19s CPU 20.69s WALL ( 1211 calls) fft : 0.93s CPU 2.19s WALL ( 418 calls) ffts : 0.07s CPU 0.10s WALL ( 108 calls) fftw : 70.66s CPU 72.03s WALL ( 303632 calls) interpolate : 0.23s CPU 0.28s WALL ( 108 calls) Parallel routines fft_scatter : 44.66s CPU 45.32s WALL ( 304158 calls) PWSCF : 4m54.77s CPU 5m40.89s WALL This run was terminated on: 16:42:28 17Nov2015 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=