Program PWSCF v.5.3.0 (svn rev. 11974) starts on 4Dec2016 at 2:54:35 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 64 processors R & G space division: proc/nbgrp/npool/nimage = 64 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 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 46 37 10 1150 842 128 Max 47 38 12 1155 854 131 Sum 3001 2431 703 73825 54231 8303 bravais-lattice index = 14 lattice parameter (alat) = 12.6990 a.u. unit-cell volume = 984.9344 (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 = 270.0000 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)= 12.698959 celldm(2)= 1.000000 celldm(3)= 0.555357 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 0.555357 ) 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 1.800643 ) PseudoPot. # 1 for Hf read from file: /home/autes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 2 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. # 3 for Os read from file: /home/autes/Pseudo/Os.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 1bcb72221b6b17e70f20dab4cda9aff7 Pseudo is Ultrasoft + core correction, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1275 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 Hf 12.00 178.49000 Hf( 1.00) Ge 4.00 72.64000 Ge( 1.00) Os 16.00 190.23000 Os( 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 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'-3C2' 2 5 -6 -2 6 -5 180 deg rotation - cart. axis [1,0,0] 2S3 9 10 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -9 -10 inv. 60 deg rotation - cryst. axis [0,0,1] E 3s_v-3s_v 7 -7 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 8 -8 -12 -11 11 12 inv. 180 deg rotation - cart. axis [0,1,0] 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 0.3001072), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.6002144), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.9003215), wk = 0.0104167 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 0.2886751 0.3001072), wk = 0.1250000 k( 7) = ( 0.0000000 0.2886751 0.6002144), wk = 0.1250000 k( 8) = ( 0.0000000 0.2886751 -0.9003215), wk = 0.0625000 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0312500 k( 10) = ( 0.0000000 -0.5773503 0.3001072), wk = 0.0625000 k( 11) = ( 0.0000000 -0.5773503 0.6002144), wk = 0.0625000 k( 12) = ( 0.0000000 -0.5773503 -0.9003215), wk = 0.0312500 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0625000 k( 14) = ( 0.2500000 0.4330127 0.3001072), wk = 0.1250000 k( 15) = ( 0.2500000 0.4330127 0.6002144), wk = 0.1250000 k( 16) = ( 0.2500000 0.4330127 -0.9003215), 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: 73825 G-vectors FFT dimensions: ( 72, 72, 40) Smooth grid: 54231 G-vectors FFT dimensions: ( 60, 60, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.39 Mb ( 220, 116) NL pseudopotentials 0.41 Mb ( 110, 246) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1152) G-vector shells 0.00 Mb ( 545) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.56 Mb ( 220, 464) Each subspace H/S matrix 3.29 Mb ( 464, 464) Each matrix 0.87 Mb ( 246, 2, 116) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 95.99170, renormalised to 96.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.4 secs per-process dynamical memory: 73.1 Mb Self-consistent Calculation iteration # 1 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 2.3 total cpu time spent up to now is 32.6 secs total energy = -1010.59975270 Ry Harris-Foulkes estimate = -1010.81901750 Ry estimated scf accuracy < 0.33091610 Ry iteration # 2 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 4.6 total cpu time spent up to now is 52.1 secs total energy = -1010.40370049 Ry Harris-Foulkes estimate = -1010.90400493 Ry estimated scf accuracy < 1.50132192 Ry iteration # 3 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-04, avg # of iterations = 3.9 total cpu time spent up to now is 67.5 secs total energy = -1010.67750760 Ry Harris-Foulkes estimate = -1010.75787989 Ry estimated scf accuracy < 0.29841011 Ry iteration # 4 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 2.1 total cpu time spent up to now is 82.2 secs total energy = -1010.71282720 Ry Harris-Foulkes estimate = -1010.71903294 Ry estimated scf accuracy < 0.01295257 Ry iteration # 5 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.35E-05, avg # of iterations = 4.6 total cpu time spent up to now is 97.2 secs total energy = -1010.71594315 Ry Harris-Foulkes estimate = -1010.71658543 Ry estimated scf accuracy < 0.00137013 Ry iteration # 6 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 4.8 total cpu time spent up to now is 116.0 secs total energy = -1010.71627626 Ry Harris-Foulkes estimate = -1010.71628686 Ry estimated scf accuracy < 0.00003854 Ry iteration # 7 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-08, avg # of iterations = 3.0 total cpu time spent up to now is 127.1 secs total energy = -1010.71628319 Ry Harris-Foulkes estimate = -1010.71628468 Ry estimated scf accuracy < 0.00000432 Ry iteration # 8 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-09, avg # of iterations = 2.8 total cpu time spent up to now is 141.6 secs total energy = -1010.71628379 Ry Harris-Foulkes estimate = -1010.71628382 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 55.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-10, avg # of iterations = 3.6 total cpu time spent up to now is 155.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6743 PWs) bands (ev): -68.1516 -68.1516 -68.1419 -68.1419 -68.1419 -68.1419 -44.4757 -44.4757 -44.4672 -44.4672 -44.4671 -44.4671 -36.5791 -36.5791 -36.5770 -36.5770 -36.5469 -36.5469 -24.5702 -24.5702 -24.5156 -24.5156 -24.3953 -24.3953 -24.3733 -24.3733 -24.3584 -24.3584 -24.3314 -24.3314 -18.8197 -18.8197 -18.8181 -18.8181 -18.7801 -18.7801 -11.2273 -11.2273 -11.1666 -11.1666 -11.1106 -11.1106 -11.0739 -11.0739 -11.0573 -11.0573 -10.9992 -10.9992 5.4047 5.4047 7.4101 7.4101 8.3340 8.3340 11.4442 11.4442 11.5866 11.5866 11.8780 11.8780 12.0438 12.0438 12.4648 12.4648 13.0396 13.0396 13.6069 13.6069 13.6739 13.6739 13.9011 13.9011 14.3711 14.3711 14.4146 14.4146 14.7444 14.7444 15.1528 15.1528 15.1724 15.1724 15.5758 15.5758 15.6490 15.6490 15.6992 15.6992 15.7898 15.7898 17.1655 17.1655 17.2094 17.2094 17.9839 17.9839 18.1913 18.1913 18.4178 18.4178 18.6285 18.6285 19.0387 19.0387 19.1520 19.1520 19.2150 19.2150 19.5707 19.5707 19.7593 19.7593 20.2941 20.2941 20.8142 20.8142 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 0.0000 0.3001 ( 6779 PWs) bands (ev): -68.1516 -68.1516 -68.1419 -68.1419 -68.1418 -68.1418 -44.4751 -44.4751 -44.4666 -44.4665 -44.4665 -44.4665 -36.5797 -36.5797 -36.5779 -36.5773 -36.5473 -36.5473 -24.5704 -24.5704 -24.5157 -24.5157 -24.3955 -24.3948 -24.3792 -24.3763 -24.3624 -24.3624 -24.3348 -24.3348 -18.8230 -18.8230 -18.8203 -18.8189 -18.7837 -18.7837 -11.2298 -11.2298 -11.1624 -11.1624 -11.1310 -11.1279 -11.0970 -11.0970 -11.0697 -11.0697 -10.9978 -10.9969 5.7462 5.7462 7.5595 7.5595 8.2475 8.2475 11.6921 11.7787 11.8497 11.8497 12.1047 12.1417 12.1417 12.1524 12.3462 12.3462 12.8828 12.8828 13.5190 13.5536 13.6952 13.6952 13.8219 13.8219 14.2247 14.2247 14.2272 14.2461 14.4930 14.4930 14.5957 14.7949 14.7949 14.8081 15.3217 15.3217 15.5106 15.6973 16.0585 16.0585 16.2427 16.3265 16.4073 16.4073 17.6466 17.6466 17.9998 17.9998 18.3671 18.3816 18.4707 18.4707 18.7418 18.7418 18.9226 18.9226 18.9629 18.9768 19.4808 19.4808 19.6682 19.7006 19.7006 19.8540 20.3573 20.3573 20.4738 20.4738 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 0.7545 0.7545 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6002 ( 6724 PWs) bands (ev): -68.1514 -68.1514 -68.1417 -68.1417 -68.1417 -68.1417 -44.4741 -44.4741 -44.4654 -44.4653 -44.4653 -44.4653 -36.5807 -36.5807 -36.5790 -36.5784 -36.5481 -36.5481 -24.5709 -24.5709 -24.5157 -24.5157 -24.3971 -24.3969 -24.3854 -24.3830 -24.3702 -24.3702 -24.3413 -24.3413 -18.8294 -18.8294 -18.8233 -18.8220 -18.7907 -18.7907 -11.2387 -11.2387 -11.1685 -11.1685 -11.1684 -11.1655 -11.1276 -11.1276 -11.0899 -11.0899 -10.9935 -10.9927 6.6378 6.6378 7.8363 7.8363 8.0789 8.0789 11.5903 11.5903 11.9978 11.9978 12.2357 12.3121 12.3121 12.3501 12.4649 12.5008 12.6481 12.6481 13.2588 13.3331 13.4496 13.4496 13.8091 13.8091 14.3079 14.3079 14.3937 14.4867 14.4867 14.5540 14.7266 14.7307 14.7307 14.7713 15.1490 15.1490 15.3796 15.6271 15.8324 15.8324 16.4682 16.4682 16.5101 16.6130 16.9404 16.9404 17.5450 17.5450 17.9904 18.0715 18.1669 18.1669 18.6310 18.6310 19.4323 19.4893 19.4893 19.5117 19.7159 19.7298 19.7298 19.8099 19.8979 19.9490 19.9490 19.9537 20.0200 20.0200 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.9003 ( 6784 PWs) bands (ev): -68.1514 -68.1514 -68.1416 -68.1416 -68.1416 -68.1416 -44.4736 -44.4736 -44.4648 -44.4648 -44.4648 -44.4648 -36.5812 -36.5812 -36.5793 -36.5793 -36.5486 -36.5486 -24.5713 -24.5713 -24.5158 -24.5158 -24.3997 -24.3997 -24.3857 -24.3857 -24.3743 -24.3743 -24.3446 -24.3446 -18.8327 -18.8327 -18.8242 -18.8242 -18.7943 -18.7943 -11.2455 -11.2455 -11.1857 -11.1857 -11.1856 -11.1856 -11.1284 -11.1284 -11.0977 -11.0977 -10.9910 -10.9910 7.4486 7.4486 7.7684 7.7684 7.9967 7.9967 11.2020 11.2020 11.3746 11.3746 12.4158 12.4158 12.4471 12.4471 12.5496 12.5496 12.6040 12.6040 13.2983 13.2983 13.5216 13.5216 13.8453 13.8453 14.3520 14.3520 14.6893 14.6893 14.7876 14.7876 14.8610 14.8610 15.1512 15.1512 15.5680 15.5680 15.6901 15.6901 16.0485 16.0485 16.3905 16.3905 16.5382 16.5382 16.6169 16.6169 16.8806 16.8806 17.2714 17.2714 17.2835 17.2835 18.6311 18.6311 19.3754 19.3754 19.4570 19.4570 19.5852 19.5852 19.7579 19.7579 20.3474 20.3474 20.3639 20.3639 20.4349 20.4349 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 0.2887-0.0000 ( 6784 PWs) bands (ev): -68.1517 -68.1517 -68.1419 -68.1419 -68.1419 -68.1419 -44.4746 -44.4746 -44.4682 -44.4682 -44.4671 -44.4671 -36.5791 -36.5791 -36.5771 -36.5771 -36.5469 -36.5469 -24.5693 -24.5692 -24.5165 -24.5164 -24.3958 -24.3957 -24.3737 -24.3737 -24.3582 -24.3582 -24.3309 -24.3309 -18.8186 -18.8184 -18.8142 -18.8138 -18.7856 -18.7855 -11.2151 -11.2128 -11.1579 -11.1528 -11.1049 -11.1047 -11.0856 -11.0847 -11.0626 -11.0543 -11.0219 -11.0174 5.7101 5.7102 7.2751 7.2758 7.9849 7.9854 10.9489 10.9531 11.1890 11.2042 11.9940 12.0775 12.4199 12.4784 12.5762 12.5786 13.1088 13.1290 13.6217 13.6467 13.7388 13.7597 13.9259 13.9556 14.3389 14.3591 14.6480 14.6709 14.8307 14.8661 15.0220 15.0865 15.3878 15.4849 15.5150 15.6392 15.7335 15.8307 15.8592 15.9039 16.0229 16.0862 16.8033 16.8095 17.0335 17.0338 17.8236 17.8755 17.8904 18.0439 18.2506 18.2870 18.5347 18.6630 18.7472 18.8569 19.0719 19.0720 19.6939 19.7221 19.7939 19.8445 20.1567 20.1763 20.6587 20.7180 20.8727 20.8765 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 0.3001 ( 6772 PWs) bands (ev): -68.1516 -68.1516 -68.1419 -68.1419 -68.1418 -68.1418 -44.4741 -44.4741 -44.4676 -44.4676 -44.4665 -44.4665 -36.5796 -36.5795 -36.5779 -36.5774 -36.5474 -36.5474 -24.5697 -24.5694 -24.5160 -24.5160 -24.3959 -24.3958 -24.3786 -24.3769 -24.3627 -24.3627 -24.3342 -24.3342 -18.8218 -18.8212 -18.8166 -18.8156 -18.7888 -18.7885 -11.2175 -11.2154 -11.1549 -11.1501 -11.1246 -11.1217 -11.1079 -11.1062 -11.0746 -11.0664 -11.0196 -11.0161 6.0212 6.0225 7.4350 7.4409 7.9916 7.9983 11.1434 11.2179 11.4319 11.4704 12.0518 12.0793 12.2586 12.3571 12.6982 12.7898 13.0974 13.1050 13.5508 13.6172 13.7592 13.8160 13.8610 13.8841 14.1023 14.2690 14.2859 14.4182 14.5294 14.6639 14.8407 14.9006 14.9911 15.0950 15.4032 15.4826 15.6250 15.7334 15.9758 16.0063 16.0645 16.2407 16.3919 16.5062 17.0815 17.2056 17.6572 17.7848 18.2347 18.4005 18.5461 18.5738 18.6466 18.7388 18.8982 19.0229 19.1773 19.2233 19.4579 19.5788 19.7420 19.8302 20.2061 20.2151 20.4992 20.5847 20.6780 20.7408 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 0.5852 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6002 ( 6773 PWs) bands (ev): -68.1514 -68.1514 -68.1417 -68.1417 -68.1417 -68.1417 -44.4730 -44.4730 -44.4665 -44.4665 -44.4654 -44.4653 -36.5806 -36.5805 -36.5789 -36.5784 -36.5483 -36.5483 -24.5705 -24.5702 -24.5152 -24.5151 -24.3975 -24.3972 -24.3852 -24.3838 -24.3717 -24.3717 -24.3407 -24.3406 -18.8278 -18.8274 -18.8207 -18.8197 -18.7950 -18.7948 -11.2273 -11.2257 -11.1693 -11.1676 -11.1585 -11.1583 -11.1345 -11.1268 -11.0940 -11.0844 -11.0142 -11.0118 6.8139 6.8178 7.7774 7.7819 7.9837 7.9911 10.9842 11.0196 11.8071 11.8331 12.0943 12.1857 12.3309 12.3901 12.6825 12.7667 12.9788 13.0899 13.3302 13.3408 13.5062 13.5327 13.9998 14.0440 14.3346 14.3909 14.4079 14.4779 14.6306 14.6957 14.7328 14.8420 14.8662 14.9259 15.1361 15.2684 15.3709 15.5246 15.8378 15.9387 16.0975 16.2051 16.3530 16.4086 16.6333 16.7594 17.3913 17.4495 17.8815 17.9458 18.0615 18.1404 18.5593 18.6071 19.4142 19.4533 19.5503 19.6185 19.7099 19.7695 20.0253 20.1483 20.1782 20.3412 20.3626 20.4341 20.6265 20.7411 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.9003 ( 6774 PWs) bands (ev): -68.1514 -68.1514 -68.1417 -68.1417 -68.1416 -68.1416 -44.4725 -44.4725 -44.4659 -44.4659 -44.4648 -44.4648 -36.5810 -36.5810 -36.5791 -36.5791 -36.5488 -36.5488 -24.5708 -24.5708 -24.5147 -24.5147 -24.3995 -24.3994 -24.3866 -24.3865 -24.3762 -24.3762 -24.3438 -24.3438 -18.8308 -18.8307 -18.8224 -18.8221 -18.7980 -18.7980 -11.2347 -11.2338 -11.1862 -11.1861 -11.1803 -11.1800 -11.1335 -11.1235 -11.1010 -11.0900 -11.0114 -11.0092 7.4505 7.4508 7.8636 7.8756 7.9705 7.9836 10.6929 10.6934 11.2691 11.2726 12.2610 12.2649 12.6615 12.7148 12.8509 12.9061 12.9807 12.9937 13.1053 13.1427 13.5771 13.6663 13.9794 13.9830 14.5119 14.5742 14.7469 14.7548 14.7612 14.9358 14.9633 14.9953 15.0540 15.1115 15.3107 15.3674 15.4728 15.5179 15.9017 16.0093 16.0292 16.1387 16.4533 16.5504 16.6442 16.6895 16.7323 16.7505 16.9721 17.0569 17.0817 17.1160 18.5591 18.5930 19.3887 19.4803 19.7039 19.7996 20.0265 20.0387 20.2772 20.2910 20.4368 20.5066 20.5619 20.6617 20.9521 20.9546 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 ( 6780 PWs) bands (ev): -68.1517 -68.1517 -68.1419 -68.1419 -68.1419 -68.1419 -44.4728 -44.4728 -44.4700 -44.4700 -44.4671 -44.4671 -36.5790 -36.5790 -36.5772 -36.5772 -36.5469 -36.5469 -24.5682 -24.5682 -24.5173 -24.5173 -24.3962 -24.3962 -24.3741 -24.3741 -24.3581 -24.3581 -24.3305 -24.3305 -18.8179 -18.8179 -18.8059 -18.8059 -18.7943 -18.7943 -11.1980 -11.1980 -11.1362 -11.1362 -11.1069 -11.1069 -11.0844 -11.0844 -11.0756 -11.0756 -11.0382 -11.0382 6.3031 6.3031 6.8022 6.8022 7.6817 7.6817 10.6604 10.6604 11.1842 11.1842 11.6861 11.6861 12.6670 12.6670 12.7331 12.7331 13.3882 13.3882 13.6620 13.6620 13.7185 13.7185 14.0304 14.0304 14.4020 14.4020 14.5244 14.5244 14.9904 14.9904 15.4537 15.4537 15.5098 15.5098 15.6714 15.6714 15.7579 15.7579 16.0817 16.0817 16.4006 16.4006 16.4977 16.4977 16.8818 16.8818 17.5909 17.5909 17.8849 17.8849 18.1676 18.1676 18.3347 18.3347 18.8544 18.8544 19.2704 19.2704 19.5605 19.5605 20.0561 20.0561 20.3755 20.3755 20.7197 20.7197 20.8858 20.8858 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 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3001 ( 6788 PWs) bands (ev): -68.1516 -68.1516 -68.1419 -68.1419 -68.1418 -68.1418 -44.4723 -44.4723 -44.4694 -44.4694 -44.4665 -44.4665 -36.5795 -36.5794 -36.5779 -36.5774 -36.5475 -36.5474 -24.5690 -24.5684 -24.5164 -24.5163 -24.3967 -24.3963 -24.3781 -24.3775 -24.3632 -24.3631 -24.3337 -24.3336 -18.8215 -18.8203 -18.8089 -18.8083 -18.7970 -18.7963 -11.2003 -11.1990 -11.1438 -11.1421 -11.1247 -11.1229 -11.0980 -11.0978 -11.0844 -11.0826 -11.0424 -11.0406 6.5252 6.5305 7.0506 7.0574 7.7541 7.7657 10.8384 10.9069 11.4379 11.4669 11.6236 11.6978 12.2483 12.3636 13.1823 13.2586 13.3236 13.3240 13.5527 13.5683 13.6098 13.6413 14.0336 14.1212 14.1484 14.2516 14.3916 14.4604 14.4956 14.5298 15.1633 15.1855 15.3697 15.4268 15.5410 15.5776 15.6882 15.7237 15.8088 15.8651 16.0262 16.2272 16.2966 16.5727 16.7488 16.9464 17.7486 17.8725 17.9954 18.0470 18.2192 18.2332 18.7250 18.8590 19.0616 19.1578 19.1926 19.3033 19.6185 19.7327 19.8919 19.8994 20.3112 20.3486 20.8532 21.0034 21.0047 21.0426 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 0.0017 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6002 ( 6776 PWs) bands (ev): -68.1515 -68.1515 -68.1417 -68.1417 -68.1417 -68.1417 -44.4712 -44.4712 -44.4683 -44.4683 -44.4654 -44.4654 -36.5804 -36.5804 -36.5787 -36.5783 -36.5486 -36.5485 -24.5700 -24.5694 -24.5145 -24.5143 -24.3984 -24.3975 -24.3844 -24.3843 -24.3733 -24.3732 -24.3399 -24.3399 -18.8275 -18.8266 -18.8143 -18.8140 -18.8017 -18.8011 -11.2106 -11.2084 -11.1723 -11.1699 -11.1623 -11.1619 -11.1167 -11.1147 -11.0896 -11.0880 -11.0413 -11.0395 7.0665 7.0797 7.6498 7.6565 7.8818 7.9016 10.5629 10.6018 11.7715 11.8184 11.8730 12.0453 12.3781 12.3946 12.7172 12.7361 13.2729 13.4248 13.5019 13.5831 13.8250 13.8591 13.8917 13.9406 14.3022 14.3822 14.4630 14.5572 14.5649 14.6567 14.8936 14.9124 14.9354 15.1464 15.3144 15.3163 15.5254 15.5622 15.5896 15.7863 15.8216 15.9191 16.2509 16.3477 16.4671 16.6426 17.1089 17.2512 17.9278 18.0217 18.0374 18.2127 18.5032 18.5290 19.3731 19.3939 19.6073 19.8221 20.0279 20.0530 20.1550 20.1780 20.5707 20.6716 20.7739 20.8570 21.2932 21.3998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774-0.9003 ( 6788 PWs) bands (ev): -68.1514 -68.1514 -68.1417 -68.1417 -68.1416 -68.1416 -44.4706 -44.4706 -44.4677 -44.4677 -44.4648 -44.4648 -36.5809 -36.5809 -36.5790 -36.5790 -36.5491 -36.5491 -24.5703 -24.5703 -24.5135 -24.5135 -24.3995 -24.3995 -24.3870 -24.3870 -24.3783 -24.3783 -24.3430 -24.3430 -18.8301 -18.8301 -18.8169 -18.8169 -18.8039 -18.8039 -11.2182 -11.2182 -11.1892 -11.1892 -11.1819 -11.1819 -11.1206 -11.1206 -11.0880 -11.0880 -11.0380 -11.0380 7.4517 7.4517 7.9150 7.9150 8.0408 8.0408 10.2104 10.2104 11.4726 11.4726 11.9093 11.9093 12.8775 12.8775 12.9353 12.9353 13.3017 13.3017 13.4061 13.4061 13.8569 13.8569 14.0072 14.0072 14.5778 14.5778 14.6676 14.6676 14.7423 14.7423 14.8789 14.8789 15.2191 15.2191 15.2790 15.2790 15.4095 15.4095 15.6737 15.6737 15.9454 15.9454 16.2527 16.2527 16.6070 16.6070 16.6978 16.6978 17.0247 17.0247 17.0862 17.0862 18.5787 18.5787 19.5525 19.5525 20.2571 20.2571 20.4170 20.4170 20.5256 20.5256 20.6436 20.6436 20.8117 20.8117 21.3190 21.3190 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 ( 6795 PWs) bands (ev): -68.1517 -68.1517 -68.1419 -68.1419 -68.1419 -68.1419 -44.4728 -44.4728 -44.4700 -44.4700 -44.4671 -44.4671 -36.5790 -36.5790 -36.5772 -36.5772 -36.5469 -36.5469 -24.5683 -24.5683 -24.5173 -24.5173 -24.3962 -24.3962 -24.3741 -24.3741 -24.3581 -24.3581 -24.3305 -24.3305 -18.8175 -18.8175 -18.8066 -18.8066 -18.7940 -18.7940 -11.1943 -11.1943 -11.1451 -11.1451 -11.1058 -11.1058 -11.0873 -11.0873 -11.0633 -11.0633 -11.0436 -11.0436 6.2168 6.2168 7.0661 7.0661 7.4728 7.4728 10.8643 10.8643 11.0725 11.0725 11.5084 11.5084 12.6837 12.6837 13.0060 13.0060 13.1429 13.1429 13.6329 13.6329 13.8783 13.8783 14.0707 14.0707 14.3712 14.3712 14.7235 14.7235 14.9549 14.9549 15.2400 15.2400 15.3402 15.3402 15.5961 15.5961 15.7788 15.7788 16.0624 16.0624 16.3856 16.3856 16.7989 16.7989 17.1883 17.1883 17.3117 17.3117 17.8754 17.8754 18.2085 18.2085 18.2887 18.2887 18.7339 18.7339 18.9245 18.9245 19.5458 19.5458 20.2589 20.2589 20.4789 20.4789 20.5731 20.5731 21.0331 21.0331 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3001 ( 6808 PWs) bands (ev): -68.1516 -68.1516 -68.1419 -68.1419 -68.1419 -68.1419 -44.4723 -44.4723 -44.4694 -44.4694 -44.4665 -44.4665 -36.5795 -36.5794 -36.5779 -36.5774 -36.5475 -36.5474 -24.5689 -24.5685 -24.5164 -24.5163 -24.3967 -24.3963 -24.3781 -24.3775 -24.3632 -24.3631 -24.3337 -24.3337 -18.8210 -18.8206 -18.8090 -18.8089 -18.7967 -18.7963 -11.1969 -11.1960 -11.1513 -11.1497 -11.1238 -11.1220 -11.1024 -11.0999 -11.0731 -11.0728 -11.0462 -11.0449 6.4627 6.4650 7.2582 7.2644 7.5980 7.6055 10.9971 11.0344 11.2673 11.2769 11.5821 11.6001 12.4129 12.4810 13.1678 13.1822 13.2640 13.2945 13.5971 13.6542 13.7582 13.7754 13.9093 14.0164 14.1092 14.1468 14.4992 14.6150 14.8038 14.8525 14.9632 15.0174 15.0644 15.1282 15.4599 15.5459 15.5841 15.6167 15.8579 15.9815 16.1170 16.2156 16.5652 16.5977 16.7636 16.9574 17.6580 17.6928 18.2434 18.2713 18.3999 18.4170 18.6317 18.6436 18.8231 18.8390 19.1887 19.2529 19.4649 19.6179 19.9134 19.9376 20.6682 20.6695 20.7249 20.8797 21.0565 21.1130 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 0.5714 0.0937 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6002 ( 6787 PWs) bands (ev): -68.1515 -68.1515 -68.1417 -68.1417 -68.1417 -68.1417 -44.4712 -44.4712 -44.4683 -44.4683 -44.4654 -44.4654 -36.5804 -36.5804 -36.5788 -36.5783 -36.5486 -36.5485 -24.5699 -24.5695 -24.5145 -24.5144 -24.3985 -24.3976 -24.3844 -24.3843 -24.3733 -24.3733 -24.3400 -24.3400 -18.8274 -18.8271 -18.8138 -18.8137 -18.8018 -18.8015 -11.2081 -11.2068 -11.1755 -11.1733 -11.1624 -11.1611 -11.1204 -11.1174 -11.0830 -11.0815 -11.0435 -11.0422 7.0539 7.0603 7.7132 7.7150 7.8466 7.8544 10.6163 10.6280 11.6786 11.6835 11.7388 11.7392 12.6814 12.7344 12.9216 12.9602 13.1941 13.2243 13.5380 13.5669 13.5987 13.6312 13.9786 14.0474 14.3107 14.3633 14.4618 14.6767 14.7158 14.7754 14.8908 14.9040 15.0302 15.1030 15.1390 15.2385 15.3479 15.3777 15.6293 15.7265 15.9299 15.9816 16.2707 16.3029 16.4637 16.6308 17.2310 17.2546 17.9221 17.9629 18.0478 18.1365 18.5949 18.6069 19.4331 19.4645 19.6588 19.7037 19.8798 19.9460 20.1825 20.2098 20.5313 20.5375 20.6058 20.7886 21.1790 21.2673 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.4330-0.9003 ( 6780 PWs) bands (ev): -68.1514 -68.1514 -68.1416 -68.1416 -68.1416 -68.1416 -44.4706 -44.4706 -44.4677 -44.4677 -44.4648 -44.4648 -36.5809 -36.5809 -36.5790 -36.5790 -36.5491 -36.5491 -24.5702 -24.5702 -24.5135 -24.5135 -24.3996 -24.3996 -24.3869 -24.3869 -24.3783 -24.3783 -24.3430 -24.3430 -18.8304 -18.8304 -18.8162 -18.8162 -18.8042 -18.8042 -11.2168 -11.2168 -11.1908 -11.1908 -11.1820 -11.1820 -11.1234 -11.1234 -11.0828 -11.0828 -11.0401 -11.0401 7.4515 7.4515 7.9645 7.9645 7.9873 7.9873 10.2191 10.2191 11.4740 11.4740 11.9210 11.9210 12.9142 12.9142 12.9989 12.9989 13.1395 13.1395 13.3926 13.3926 13.8328 13.8328 13.9244 13.9244 14.6355 14.6355 14.7295 14.7295 14.9586 14.9586 15.0165 15.0165 15.1431 15.1431 15.1943 15.1943 15.3386 15.3386 15.5781 15.5781 15.9564 15.9564 16.2239 16.2239 16.5967 16.5967 16.7696 16.7696 17.0093 17.0093 17.0742 17.0742 18.5685 18.5685 19.6649 19.6649 20.1802 20.1802 20.3888 20.3888 20.5477 20.5477 20.6527 20.6527 20.8512 20.8512 21.2022 21.2022 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 17.6619 ev ! total energy = -1010.71628382 Ry Harris-Foulkes estimate = -1010.71628382 Ry estimated scf accuracy < 4.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -218.37549254 Ry hartree contribution = 156.19210668 Ry xc contribution = -260.08730426 Ry ewald contribution = -688.44535830 Ry smearing contrib. (-TS) = -0.00023539 Ry convergence has been achieved in 9 iterations Writing output data file HfGeOs.save init_run : 3.99s CPU 4.57s WALL ( 1 calls) electrons : 142.36s CPU 149.84s WALL ( 1 calls) Called by init_run: wfcinit : 3.30s CPU 3.54s WALL ( 1 calls) potinit : 0.03s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 123.48s CPU 130.09s WALL ( 10 calls) sum_band : 17.13s CPU 17.58s WALL ( 10 calls) v_of_rho : 0.06s CPU 0.08s WALL ( 10 calls) v_h : 0.00s CPU 0.01s WALL ( 10 calls) v_xc : 0.06s CPU 0.07s WALL ( 10 calls) newd : 1.16s CPU 1.17s WALL ( 10 calls) mix_rho : 0.07s CPU 0.07s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 336 calls) cegterg : 121.71s CPU 128.27s WALL ( 160 calls) Called by sum_band: sum_band:bec : 1.26s CPU 1.33s WALL ( 160 calls) addusdens : 0.40s CPU 0.40s WALL ( 10 calls) Called by *egterg: h_psi : 83.79s CPU 89.18s WALL ( 713 calls) s_psi : 3.39s CPU 3.48s WALL ( 713 calls) g_psi : 0.05s CPU 0.05s WALL ( 537 calls) cdiaghg : 25.03s CPU 25.39s WALL ( 681 calls) cegterg:over : 5.23s CPU 5.68s WALL ( 537 calls) cegterg:upda : 1.05s CPU 1.17s WALL ( 537 calls) cegterg:last : 0.52s CPU 0.56s WALL ( 160 calls) Called by h_psi: h_psi:vloc : 77.66s CPU 82.31s WALL ( 713 calls) h_psi:vnl : 6.10s CPU 6.83s WALL ( 713 calls) add_vuspsi : 3.07s CPU 3.27s WALL ( 713 calls) General routines calbec : 4.08s CPU 4.77s WALL ( 873 calls) fft : 0.25s CPU 0.28s WALL ( 304 calls) ffts : 0.05s CPU 0.06s WALL ( 80 calls) fftw : 91.78s CPU 95.37s WALL ( 235680 calls) interpolate : 0.09s CPU 0.10s WALL ( 80 calls) Parallel routines fft_scatter : 90.26s CPU 79.02s WALL ( 236064 calls) PWSCF : 2m35.99s CPU 2m47.29s WALL This run was terminated on: 2:57:22 4Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=