Program PWSCF v.5.4.0 starts on 10Apr2017 at 16:59:20 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 66 25 7 1944 443 70 Max 67 26 9 1947 460 72 Sum 4753 1801 517 140061 32691 5115 bravais-lattice index = 14 lattice parameter (alat) = 12.6234 a.u. unit-cell volume = 920.5657 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 2 number of electrons = 72.00 number of Kohn-Sham states= 86 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 433.0000 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)= 12.623370 celldm(2)= 1.000000 celldm(3)= 0.528443 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 0.528443 ) 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 1.892351 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 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 = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.2703359), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.5406718), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.8110077), wk = 0.0178571 k( 5) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2886751 0.2703359), wk = 0.1071429 k( 7) = ( 0.0000000 0.2886751 0.5406718), wk = 0.1071429 k( 8) = ( 0.0000000 0.2886751 0.8110077), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5773503 0.2703359), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5773503 0.5406718), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5773503 0.8110077), wk = 0.0535714 k( 13) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.4330127 0.2703359), wk = 0.1071429 k( 15) = ( 0.2500000 0.4330127 0.5406718), wk = 0.1071429 k( 16) = ( 0.2500000 0.4330127 0.8110077), wk = 0.1071429 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0089286 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0178571 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0178571 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0178571 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0535714 k( 6) = ( 0.0000000 0.2500000 0.1428571), wk = 0.1071429 k( 7) = ( 0.0000000 0.2500000 0.2857143), wk = 0.1071429 k( 8) = ( 0.0000000 0.2500000 0.4285714), wk = 0.1071429 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0267857 k( 10) = ( 0.0000000 -0.5000000 0.1428571), wk = 0.0535714 k( 11) = ( 0.0000000 -0.5000000 0.2857143), wk = 0.0535714 k( 12) = ( 0.0000000 -0.5000000 0.4285714), wk = 0.0535714 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0535714 k( 14) = ( 0.2500000 0.2500000 0.1428571), wk = 0.1071429 k( 15) = ( 0.2500000 0.2500000 0.2857143), wk = 0.1071429 k( 16) = ( 0.2500000 0.2500000 0.4285714), wk = 0.1071429 Dense grid: 140061 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 32691 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 120, 86) NL pseudopotentials 0.23 Mb ( 60, 246) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.01 Mb ( 1946) G-vector shells 0.01 Mb ( 971) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 120, 344) Each subspace H/S matrix 0.05 Mb ( 57, 57) Each matrix 0.65 Mb ( 246, 2, 86) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 71.99685, renormalised to 72.00000 Starting wfc are 132 randomized atomic wfcs total cpu time spent up to now is 5.7 secs per-process dynamical memory: 9.1 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.49E-04, avg # of iterations = 4.0 total cpu time spent up to now is 19.8 secs total energy = -426.39934750 Ry Harris-Foulkes estimate = -426.69287684 Ry estimated scf accuracy < 0.44776463 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.22E-04, avg # of iterations = 3.1 total cpu time spent up to now is 26.9 secs total energy = -426.44919533 Ry Harris-Foulkes estimate = -426.68240065 Ry estimated scf accuracy < 0.44290027 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.15E-04, avg # of iterations = 2.4 total cpu time spent up to now is 33.4 secs total energy = -426.53554781 Ry Harris-Foulkes estimate = -426.58463674 Ry estimated scf accuracy < 0.12531760 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 2.2 total cpu time spent up to now is 39.2 secs total energy = -426.56263873 Ry Harris-Foulkes estimate = -426.56889600 Ry estimated scf accuracy < 0.01873140 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-05, avg # of iterations = 2.1 total cpu time spent up to now is 44.7 secs total energy = -426.56575685 Ry Harris-Foulkes estimate = -426.56624396 Ry estimated scf accuracy < 0.00086226 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-06, avg # of iterations = 5.7 total cpu time spent up to now is 55.1 secs total energy = -426.56631742 Ry Harris-Foulkes estimate = -426.56643651 Ry estimated scf accuracy < 0.00027225 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.78E-07, avg # of iterations = 2.0 total cpu time spent up to now is 61.3 secs total energy = -426.56636503 Ry Harris-Foulkes estimate = -426.56637270 Ry estimated scf accuracy < 0.00001685 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-08, avg # of iterations = 3.1 total cpu time spent up to now is 68.4 secs total energy = -426.56637108 Ry Harris-Foulkes estimate = -426.56637123 Ry estimated scf accuracy < 0.00000105 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.46E-09, avg # of iterations = 4.0 total cpu time spent up to now is 77.3 secs total energy = -426.56637137 Ry Harris-Foulkes estimate = -426.56637171 Ry estimated scf accuracy < 0.00000081 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-09, avg # of iterations = 1.4 total cpu time spent up to now is 82.4 secs total energy = -426.56637142 Ry Harris-Foulkes estimate = -426.56637145 Ry estimated scf accuracy < 0.00000006 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.51E-11, avg # of iterations = 3.4 total cpu time spent up to now is 90.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4087 PWs) bands (ev): 2.5704 2.5704 4.6997 4.6997 5.4352 5.4352 8.2614 8.2614 8.4440 8.4440 8.5085 8.5085 8.5761 8.5761 9.2938 9.2938 9.5980 9.5980 9.8312 9.8312 9.9243 9.9243 10.0881 10.0881 10.6884 10.6884 10.7555 10.7555 10.9451 10.9451 10.9545 10.9545 10.9558 10.9558 11.1522 11.1522 11.2166 11.2166 11.7445 11.7445 11.7449 11.7449 12.3964 12.3964 12.4176 12.4176 12.6810 12.6810 12.6985 12.6985 12.9728 12.9728 13.1971 13.1971 13.4660 13.4660 13.6428 13.6428 13.9346 13.9346 13.9456 13.9456 13.9685 13.9685 14.0950 14.0950 14.2181 14.2181 14.2522 14.2522 14.2620 14.2620 14.6906 14.6906 15.6853 15.6853 17.6264 17.6264 20.0193 20.0193 20.1565 20.1565 20.6023 20.6023 21.1650 21.1650 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 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 0.2703 ( 4093 PWs) bands (ev): 2.8242 2.8242 4.8212 4.8212 5.4627 5.4627 8.4515 8.4583 8.6215 8.6215 8.6708 8.6935 8.7647 8.7647 9.1785 9.1785 9.5402 9.5402 9.7884 9.7942 9.9798 9.9798 10.0802 10.0802 10.4753 10.4996 10.5295 10.5295 10.6585 10.7602 10.7602 10.8202 10.8430 10.8430 11.0105 11.0105 11.0560 11.1657 11.8684 11.8758 11.8758 11.9141 12.0458 12.0458 12.7385 12.7385 12.7385 12.8422 12.8923 12.9188 12.9188 12.9693 13.2232 13.2232 13.5446 13.5446 13.6700 13.6700 13.8308 13.8308 13.9338 14.0149 14.1229 14.1229 14.1995 14.2698 14.2698 14.2733 14.4366 14.4366 14.5955 14.7305 14.7305 14.7799 14.8659 14.8659 17.4652 17.4652 19.2211 19.2211 20.0261 20.0982 20.1766 20.1766 20.4621 20.4621 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 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 0.5407 ( 4064 PWs) bands (ev): 3.5352 3.5352 5.0941 5.0941 5.5245 5.5245 8.7217 8.7217 8.8046 8.8049 8.9057 8.9529 8.9658 8.9658 9.1193 9.1193 9.1314 9.1314 9.5615 9.5750 9.8948 9.8948 10.1591 10.1591 10.4709 10.4709 10.5191 10.5191 10.5339 10.5791 10.7750 10.7750 10.8068 10.8665 11.0626 11.0626 11.1087 11.1226 11.5008 11.5008 11.6621 11.6621 11.9122 12.1678 12.4028 12.4028 13.1675 13.1801 13.1801 13.2032 13.2032 13.2742 13.3414 13.3745 13.3833 13.3833 13.6062 13.6062 13.8045 13.8045 13.8696 13.8947 13.9284 13.9284 14.2470 14.3567 14.4274 14.4274 14.6759 14.7896 14.7896 15.0768 15.3410 15.3410 15.4976 15.4976 17.1453 17.1453 17.7117 17.7117 19.1870 19.1917 19.3774 19.4025 19.4450 19.4450 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 0.9854 0.9854 0.0007 0.0007 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 0.8110 ( 4064 PWs) bands (ev): 4.4831 4.4831 5.1679 5.1679 5.5736 5.5736 8.2672 8.2672 8.4952 8.4952 8.8420 8.8683 8.9201 8.9721 8.9892 8.9892 9.0611 9.0611 9.5367 9.5732 9.9376 9.9376 10.2157 10.2157 10.3041 10.3041 10.4579 10.5395 10.6341 10.6341 10.8612 10.8612 11.2998 11.2998 11.3512 11.3612 11.5757 11.5757 11.8244 11.8896 11.8896 11.8924 12.2737 12.2839 12.2839 12.4725 12.9319 12.9319 13.0672 13.1171 13.1535 13.1535 13.1635 13.1635 13.3536 13.3813 13.5682 13.5709 13.5709 13.6535 13.7253 13.7253 13.7777 13.7777 14.4567 14.4631 14.7483 14.7483 15.2591 15.2921 15.2921 15.4965 15.7939 15.7939 16.1003 16.1003 16.7627 16.7627 17.2565 17.2565 17.4441 17.5331 17.6548 17.6839 17.7990 17.7990 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 0.9996 0.9996 0.0007 0.0000 0.0000 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 ( 4086 PWs) bands (ev): 2.8527 2.8531 4.5045 4.5086 5.1102 5.1152 7.7071 7.7091 7.9201 7.9325 8.6295 8.6585 9.0776 9.1106 9.4301 9.4539 9.6426 9.6452 9.9700 9.9955 10.0492 10.0837 10.2044 10.2165 10.5420 10.5521 10.7146 10.7546 10.8468 10.8785 10.9059 11.0560 11.1314 11.1609 11.1999 11.2741 11.4635 11.6027 11.7758 11.8279 11.9462 11.9692 12.2312 12.3832 12.4624 12.4695 12.5604 12.6877 12.7245 12.7821 12.8464 12.9643 13.0710 13.1409 13.3256 13.3479 13.5504 13.5707 13.6371 13.7517 13.8020 13.8469 13.9044 13.9733 14.0237 14.1002 14.1842 14.2239 14.3991 14.4133 14.5527 14.6444 15.1519 15.1790 16.8742 16.8824 17.5834 17.6056 18.3899 18.4859 19.3275 19.3517 20.3141 20.3400 20.3930 20.5016 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 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 0.2703 ( 4078 PWs) bands (ev): 3.0915 3.0920 4.6419 4.6461 5.1859 5.1907 7.8917 7.9102 8.1147 8.1193 8.7250 8.7871 9.0479 9.2397 9.3062 9.3698 9.6628 9.6906 10.0057 10.0566 10.1043 10.1229 10.1831 10.2974 10.3349 10.3974 10.4488 10.5384 10.5693 10.6525 10.7930 10.8541 11.0316 11.0366 11.0564 11.2078 11.3382 11.4772 11.6007 11.7295 11.8591 11.9892 12.1838 12.2933 12.5495 12.6240 12.6936 12.7510 12.8236 12.8865 12.9614 12.9964 13.1536 13.2133 13.3550 13.4179 13.5255 13.6318 13.6647 13.6967 13.7559 13.8160 13.8675 14.0251 14.1548 14.1947 14.2656 14.3698 14.5862 14.6955 15.0759 15.2019 15.5051 15.5679 15.8269 15.8980 17.5265 17.5924 18.5042 18.6064 18.7285 18.7685 19.1189 19.1994 20.3643 20.5188 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 0.0004 0.0000 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 0.5407 ( 4076 PWs) bands (ev): 3.7498 3.7507 4.9739 4.9773 5.3539 5.3575 8.0290 8.0837 8.5439 8.5729 8.7470 8.8951 9.0354 9.0694 9.2715 9.3812 9.4996 9.5855 9.7960 9.8573 9.9483 9.9647 10.2645 10.3337 10.3934 10.4014 10.5557 10.5892 10.6554 10.6982 10.7154 10.7371 10.7747 10.8596 10.9860 11.0295 11.1323 11.2102 11.3182 11.4645 11.7127 11.7791 12.1056 12.1843 12.4122 12.5762 12.8890 12.9641 13.0285 13.0839 13.1593 13.2047 13.2631 13.2916 13.3437 13.4271 13.5229 13.6199 13.6336 13.6556 13.7496 13.9025 13.9869 14.1673 14.2814 14.4329 14.4497 14.5740 14.6859 14.7572 15.0489 15.2348 15.8093 16.0560 16.3784 16.5968 17.0754 17.2064 17.2978 17.3928 18.4020 18.4516 18.8286 18.8884 19.1802 19.2529 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 0.0000 0.0000 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 0.8110 ( 4088 PWs) bands (ev): 4.5722 4.5740 5.1944 5.1965 5.4868 5.4894 7.7632 7.7800 8.2479 8.2634 8.7091 8.7669 9.1276 9.1828 9.4049 9.4209 9.4464 9.5663 9.6274 9.6962 9.9458 10.0251 10.2951 10.3144 10.3294 10.3514 10.4782 10.5290 10.6514 10.7139 10.8282 10.9240 11.0995 11.1191 11.2665 11.3019 11.4636 11.5194 11.5563 11.6149 11.6802 11.7642 12.2503 12.3014 12.3283 12.4054 12.8689 12.9492 12.9623 13.0533 13.1005 13.1452 13.1779 13.1944 13.3106 13.3371 13.4018 13.4479 13.5817 13.6325 13.6669 13.8023 13.8321 13.9028 14.3288 14.5564 14.5693 14.7017 14.8038 14.8111 14.9339 15.0445 16.2839 16.4550 16.6246 16.7974 16.9020 17.1042 17.4191 17.4887 17.7435 17.8671 17.9776 17.9918 18.5758 18.6455 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 0.0000 0.0000 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 ( 4074 PWs) bands (ev): 3.4091 3.4091 3.9537 3.9537 4.8606 4.8606 7.4062 7.4062 7.9788 7.9788 8.2933 8.2933 9.3390 9.3390 9.6549 9.6549 9.7965 9.7965 10.0333 10.0333 10.1824 10.1824 10.2945 10.2945 10.3932 10.3932 10.6402 10.6402 10.8611 10.8611 11.0884 11.0884 11.1782 11.1782 11.4142 11.4142 11.5581 11.5581 11.8492 11.8492 12.0679 12.0679 12.2555 12.2555 12.5244 12.5244 12.6759 12.6759 12.7717 12.7717 12.8912 12.8912 13.1088 13.1088 13.2220 13.2220 13.4496 13.4496 13.5340 13.5340 13.7550 13.7550 14.0018 14.0018 14.2848 14.2848 14.3600 14.3600 14.6810 14.6810 14.9353 14.9353 15.9488 15.9488 16.8220 16.8220 17.1887 17.1887 18.5796 18.5796 18.8890 18.8890 19.0191 19.0191 20.3228 20.3228 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 0.0000 0.0000 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 0.2703 ( 4080 PWs) bands (ev): 3.6013 3.6022 4.1567 4.1576 4.9604 4.9622 7.5937 7.6094 8.1710 8.1790 8.3441 8.3727 9.1472 9.3370 9.6425 9.8047 9.8181 9.8620 9.9506 10.0912 10.1202 10.1363 10.2884 10.2935 10.3307 10.3492 10.4759 10.5385 10.6579 10.6676 10.9136 10.9167 10.9619 11.0062 11.1436 11.2751 11.3696 11.4002 11.6809 11.7482 11.9523 12.2054 12.3154 12.3692 12.5209 12.6304 12.6589 12.7311 12.8668 12.8773 12.9487 13.0019 13.1481 13.2007 13.2256 13.2541 13.3535 13.3858 13.5596 13.6415 13.7922 13.7958 13.9962 14.0185 14.1654 14.2080 14.2299 14.3206 15.1826 15.3309 15.3493 15.7332 16.4379 16.4648 17.0220 17.0375 17.1117 17.2692 17.3952 17.5271 17.6101 17.6569 18.7831 18.8326 19.2117 19.3195 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 0.9930 0.9735 0.0000 0.0000 0.0000 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 0.5407 ( 4072 PWs) bands (ev): 4.1069 4.1104 4.6989 4.6991 5.1898 5.1946 7.6673 7.7142 8.5650 8.6131 8.6725 8.7365 8.8602 8.9305 9.3593 9.5038 9.9270 9.9446 9.9853 10.0178 10.1123 10.1605 10.2352 10.2954 10.3864 10.3890 10.4452 10.4755 10.5217 10.5819 10.7402 10.7525 10.8083 10.8353 10.9386 11.1196 11.1734 11.3309 11.4523 11.4909 11.6781 11.8751 12.2365 12.2456 12.2841 12.5384 12.7974 12.9224 12.9315 13.0354 13.0544 13.1483 13.2325 13.3252 13.3408 13.3434 13.4186 13.5582 13.5918 13.6878 13.8802 13.9662 13.9860 14.2011 14.2215 14.2871 14.3742 14.4050 15.1808 15.2722 15.3825 15.4343 16.4738 16.6250 16.9620 17.0848 17.1535 17.2945 17.4836 17.6990 17.7613 17.8566 17.9857 18.1599 18.4832 18.4886 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 0.9999 0.7621 0.0664 0.0000 0.0000 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 0.8110 ( 4088 PWs) bands (ev): 4.6587 4.6631 5.2920 5.2937 5.3576 5.3638 7.3374 7.3542 8.3466 8.3581 8.4699 8.5202 9.3437 9.3920 9.5320 9.5471 9.8179 9.8882 10.0525 10.0664 10.1092 10.1438 10.2649 10.3086 10.4023 10.4503 10.5173 10.5933 10.6808 10.7226 10.7978 10.8001 10.9427 10.9579 10.9948 11.1537 11.1812 11.3200 11.3327 11.4011 11.4605 11.6051 12.1465 12.1750 12.2133 12.3726 12.8742 12.8996 12.9703 13.0115 13.1221 13.1426 13.2178 13.2676 13.3111 13.3326 13.4142 13.4751 13.5922 13.6279 13.8082 13.9238 14.1274 14.1844 14.2669 14.2691 14.3564 14.4980 14.5383 14.5932 14.7451 14.8344 16.6407 16.6601 16.8819 16.9871 17.3793 17.5105 17.5867 17.6537 17.9527 18.0199 18.5626 18.5763 19.2178 19.3054 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 0.0000 0.0000 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 ( 4081 PWs) bands (ev): 3.3322 3.3322 4.2359 4.2359 4.6042 4.6042 7.6462 7.6462 7.8149 7.8149 8.2075 8.2075 9.4411 9.4411 9.6371 9.6371 9.7149 9.7149 10.0855 10.0855 10.2650 10.2650 10.3184 10.3184 10.4235 10.4235 10.7574 10.7574 10.8447 10.8447 10.9557 10.9557 11.1530 11.1530 11.2979 11.2979 11.5284 11.5284 11.9624 11.9624 12.1781 12.1781 12.2742 12.2742 12.3521 12.3521 12.5912 12.5912 12.8522 12.8522 12.9738 12.9738 13.0403 13.0403 13.2152 13.2152 13.3877 13.3877 13.5367 13.5367 13.9028 13.9028 13.9928 13.9928 14.2074 14.2074 14.3531 14.3531 14.4604 14.4604 14.8085 14.8085 16.1674 16.1674 16.9813 16.9813 17.7987 17.7987 18.2171 18.2171 18.8195 18.8195 19.6680 19.6680 19.7244 19.7244 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 0.0000 0.0000 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 0.2703 ( 4071 PWs) bands (ev): 3.5361 3.5364 4.4017 4.4036 4.7442 4.7462 7.8029 7.8183 7.9697 7.9727 8.3321 8.3330 9.2574 9.3592 9.6472 9.6511 9.7824 9.8375 10.0296 10.0741 10.1837 10.2221 10.2612 10.3110 10.4056 10.4081 10.5910 10.6161 10.6775 10.6777 10.7714 10.8795 10.9538 10.9865 11.1138 11.1745 11.3610 11.3962 11.7651 11.8465 11.9739 12.0488 12.2962 12.3510 12.5447 12.5564 12.6286 12.8467 12.8536 12.8889 12.9751 12.9900 13.0597 13.1852 13.1995 13.2782 13.3919 13.4785 13.5003 13.5957 13.7645 13.8506 14.0304 14.0580 14.1147 14.1823 14.4498 14.4613 14.7699 14.7753 15.3714 15.4149 16.6162 16.6517 16.8042 16.9360 17.3557 17.4090 17.9787 17.9905 18.1847 18.2182 18.3664 18.3736 19.3062 19.4891 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 0.8784 0.2284 0.0000 0.0000 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 0.5407 ( 4098 PWs) bands (ev): 4.0744 4.0759 4.8336 4.8340 5.0845 5.0863 7.7961 7.8260 8.2850 8.3044 8.5193 8.5534 9.1923 9.2657 9.5974 9.6650 9.7952 9.8092 9.9207 10.0395 10.0418 10.0798 10.2552 10.3295 10.4017 10.4107 10.5164 10.5499 10.6178 10.6481 10.6883 10.7342 10.8310 10.8351 10.9900 11.0311 11.1013 11.1387 11.4524 11.5202 11.6914 11.7455 12.2644 12.2796 12.3463 12.6619 12.7875 12.8376 13.0058 13.0704 13.1204 13.1841 13.2412 13.2425 13.3223 13.3274 13.4252 13.5000 13.6050 13.6381 13.8640 13.8701 14.0397 14.0961 14.2901 14.2927 14.5853 14.6694 15.0237 15.0550 15.1710 15.1890 16.5803 16.6392 16.7854 16.8396 17.0233 17.0353 17.6275 17.6492 18.0140 18.0385 18.8233 18.8544 19.0233 19.0931 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 0.0000 0.0000 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 0.8110 ( 4094 PWs) bands (ev): 4.6568 4.6590 5.2702 5.2726 5.3879 5.3884 7.3591 7.3659 8.3080 8.3123 8.4681 8.4861 9.4863 9.5064 9.6094 9.6617 9.7424 9.7659 9.9041 9.9712 10.0748 10.0923 10.2555 10.2793 10.4395 10.4704 10.4782 10.5111 10.6917 10.6995 10.7821 10.8249 10.9986 11.0092 11.0798 11.1086 11.2544 11.2906 11.3786 11.3840 11.5712 11.5867 12.1221 12.1284 12.2717 12.4293 12.9103 12.9299 12.9778 13.0218 13.1341 13.1836 13.2226 13.2273 13.3347 13.3425 13.4332 13.4375 13.5135 13.6008 13.8374 13.8602 13.9739 14.0441 14.2686 14.3365 14.4508 14.4877 14.6064 14.6382 14.7858 14.8580 16.6321 16.6959 16.8098 16.8200 17.3536 17.4201 17.5735 17.6750 17.8596 17.8617 18.8929 18.8941 19.0365 19.0959 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 0.0000 0.0000 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 15.3983 ev ! total energy = -426.56637145 Ry Harris-Foulkes estimate = -426.56637146 Ry estimated scf accuracy < 7.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 77.82044434 Ry hartree contribution = 38.38798668 Ry xc contribution = -162.90305780 Ry ewald contribution = -379.87159259 Ry smearing contrib. (-TS) = -0.00015208 Ry convergence has been achieved in 11 iterations Writing output data file GePt2.save init_run : 7.10s CPU 3.76s WALL ( 1 calls) electrons : 144.86s CPU 85.01s WALL ( 1 calls) Called by init_run: wfcinit : 5.73s CPU 2.98s WALL ( 1 calls) potinit : 0.19s CPU 0.10s WALL ( 1 calls) Called by electrons: c_bands : 119.35s CPU 71.22s WALL ( 12 calls) sum_band : 21.41s CPU 11.54s WALL ( 12 calls) v_of_rho : 0.18s CPU 0.10s WALL ( 12 calls) v_h : 0.02s CPU 0.01s WALL ( 12 calls) v_xc : 0.16s CPU 0.09s WALL ( 12 calls) newd : 3.95s CPU 2.15s WALL ( 12 calls) mix_rho : 0.14s CPU 0.07s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.10s CPU 0.07s WALL ( 400 calls) cegterg : 117.77s CPU 70.40s WALL ( 192 calls) Called by sum_band: sum_band:bec : 4.52s CPU 2.29s WALL ( 192 calls) addusdens : 0.84s CPU 0.55s WALL ( 12 calls) Called by *egterg: h_psi : 85.06s CPU 48.70s WALL ( 784 calls) s_psi : 4.59s CPU 2.57s WALL ( 784 calls) g_psi : 0.05s CPU 0.02s WALL ( 576 calls) cdiaghg : 26.22s CPU 17.56s WALL ( 752 calls) cegterg:over : 3.14s CPU 1.93s WALL ( 576 calls) cegterg:upda : 1.61s CPU 0.95s WALL ( 576 calls) cegterg:last : 0.40s CPU 0.33s WALL ( 194 calls) cdiaghg:chol : 1.12s CPU 0.77s WALL ( 752 calls) cdiaghg:inve : 0.65s CPU 0.51s WALL ( 752 calls) cdiaghg:para : 1.46s CPU 1.03s WALL ( 1504 calls) Called by h_psi: h_psi:vloc : 74.21s CPU 42.72s WALL ( 784 calls) h_psi:vnl : 10.78s CPU 5.95s WALL ( 784 calls) add_vuspsi : 6.55s CPU 3.57s WALL ( 784 calls) General routines calbec : 5.81s CPU 3.18s WALL ( 976 calls) fft : 0.60s CPU 0.31s WALL ( 366 calls) ffts : 0.11s CPU 0.05s WALL ( 96 calls) fftw : 84.34s CPU 48.23s WALL ( 232248 calls) interpolate : 0.21s CPU 0.11s WALL ( 96 calls) Parallel routines fft_scatter : 53.83s CPU 30.84s WALL ( 232710 calls) PWSCF : 2m35.72s CPU 1m33.48s WALL This run was terminated on: 17: 0:53 10Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=