Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41: 8 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 72 72 20 2106 2092 308 Max 73 73 21 2111 2103 311 Sum 2617 2617 733 75899 75515 11115 bravais-lattice index = 14 lattice parameter (alat) = 10.1535 a.u. unit-cell volume = 782.1963 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 102.00 number of Kohn-Sham states= 122 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 10.153498 celldm(2)= 1.000000 celldm(3)= 0.747255 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.747255 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.338232 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 PseudoPot. # 2 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 atomic species valence mass pseudopotential Cr 14.00 51.99610 Cr( 1.00) Ge 4.00 72.64000 Ge( 1.00) N 5.00 14.00670 N( 1.00) 8 Sym. Ops. (no inversion) found ( 4 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -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 = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 5) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 6) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 7 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 7) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 8) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_2d (-42m) there are 7 classes and 2 irreducible representations the character table: E -E 2S4 -2S4 C2 2C2' 2s_d -C2 -2C2' -2s_d G_6 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 G_7 2.00 -2.00 -1.41 1.41 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 2S4 7 8 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -7 -8 inv. 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2' -2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2s_d -2s_d 5 -5 6 -6 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1911759), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.3823519), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.5735278), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1911759), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.3823519), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.5735278), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1911759), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.3823519), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.5735278), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1911759), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.3823519), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.5735278), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1911759), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.3823519), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.5735278), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1911759), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.3823519), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.5735278), wk = 0.0457143 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0057143 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0114286 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0114286 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0114286 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0228571 k( 6) = ( 0.0000000 0.2000000 0.1428571), wk = 0.0457143 k( 7) = ( 0.0000000 0.2000000 0.2857143), wk = 0.0457143 k( 8) = ( 0.0000000 0.2000000 0.4285714), wk = 0.0457143 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0228571 k( 10) = ( 0.0000000 0.4000000 0.1428571), wk = 0.0457143 k( 11) = ( 0.0000000 0.4000000 0.2857143), wk = 0.0457143 k( 12) = ( 0.0000000 0.4000000 0.4285714), wk = 0.0457143 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0228571 k( 14) = ( 0.2000000 0.2000000 0.1428571), wk = 0.0457143 k( 15) = ( 0.2000000 0.2000000 0.2857143), wk = 0.0457143 k( 16) = ( 0.2000000 0.2000000 0.4285714), wk = 0.0457143 k( 17) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0457143 k( 18) = ( 0.2000000 0.4000000 0.1428571), wk = 0.0914286 k( 19) = ( 0.2000000 0.4000000 0.2857143), wk = 0.0914286 k( 20) = ( 0.2000000 0.4000000 0.4285714), wk = 0.0914286 k( 21) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0228571 k( 22) = ( 0.4000000 0.4000000 0.1428571), wk = 0.0457143 k( 23) = ( 0.4000000 0.4000000 0.2857143), wk = 0.0457143 k( 24) = ( 0.4000000 0.4000000 0.4285714), wk = 0.0457143 Dense grid: 75899 G-vectors FFT dimensions: ( 60, 60, 45) Smooth grid: 75515 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.00 Mb ( 538, 122) NL pseudopotentials 1.07 Mb ( 269, 260) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2111) G-vector shells 0.01 Mb ( 991) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.01 Mb ( 538, 488) Each subspace H/S matrix 0.23 Mb ( 122, 122) Each matrix 0.97 Mb ( 260, 2, 122) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 101.99008, renormalised to 102.00000 Starting wfc are 152 randomized atomic wfcs total cpu time spent up to now is 7.4 secs per-process dynamical memory: 4.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.9 total cpu time spent up to now is 22.5 secs total energy = -1087.21869142 Ry Harris-Foulkes estimate = -1094.59092622 Ry estimated scf accuracy < 9.01201012 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 5.0 total cpu time spent up to now is 45.3 secs total energy = -1083.80957691 Ry Harris-Foulkes estimate = -1101.17871857 Ry estimated scf accuracy < 51.56410065 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.84E-03, avg # of iterations = 3.7 total cpu time spent up to now is 62.1 secs total energy = -1092.32441269 Ry Harris-Foulkes estimate = -1092.63244838 Ry estimated scf accuracy < 3.15188490 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.09E-03, avg # of iterations = 1.0 total cpu time spent up to now is 73.2 secs total energy = -1092.37431913 Ry Harris-Foulkes estimate = -1092.47244931 Ry estimated scf accuracy < 0.39945205 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.92E-04, avg # of iterations = 5.1 total cpu time spent up to now is 88.5 secs total energy = -1092.40458595 Ry Harris-Foulkes estimate = -1092.43352408 Ry estimated scf accuracy < 0.18466401 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.0 total cpu time spent up to now is 100.4 secs total energy = -1092.40970494 Ry Harris-Foulkes estimate = -1092.41699574 Ry estimated scf accuracy < 0.02544822 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 6.0 total cpu time spent up to now is 120.3 secs total energy = -1092.41607185 Ry Harris-Foulkes estimate = -1092.41852653 Ry estimated scf accuracy < 0.04681726 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.49E-05, avg # of iterations = 1.0 total cpu time spent up to now is 131.3 secs total energy = -1092.41547946 Ry Harris-Foulkes estimate = -1092.41672634 Ry estimated scf accuracy < 0.01551530 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.52E-05, avg # of iterations = 1.4 total cpu time spent up to now is 142.5 secs total energy = -1092.41586066 Ry Harris-Foulkes estimate = -1092.41597809 Ry estimated scf accuracy < 0.00113499 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 5.4 total cpu time spent up to now is 160.8 secs total energy = -1092.41623198 Ry Harris-Foulkes estimate = -1092.41626374 Ry estimated scf accuracy < 0.00057627 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-07, avg # of iterations = 1.0 total cpu time spent up to now is 171.8 secs total energy = -1092.41621550 Ry Harris-Foulkes estimate = -1092.41623752 Ry estimated scf accuracy < 0.00025620 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-07, avg # of iterations = 1.2 total cpu time spent up to now is 183.1 secs total energy = -1092.41622447 Ry Harris-Foulkes estimate = -1092.41622529 Ry estimated scf accuracy < 0.00000965 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-09, avg # of iterations = 5.0 total cpu time spent up to now is 200.7 secs total energy = -1092.41622925 Ry Harris-Foulkes estimate = -1092.41623008 Ry estimated scf accuracy < 0.00000996 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.46E-09, avg # of iterations = 1.0 total cpu time spent up to now is 211.4 secs total energy = -1092.41622936 Ry Harris-Foulkes estimate = -1092.41622947 Ry estimated scf accuracy < 0.00000156 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-09, avg # of iterations = 2.3 total cpu time spent up to now is 222.9 secs total energy = -1092.41622939 Ry Harris-Foulkes estimate = -1092.41622942 Ry estimated scf accuracy < 0.00000037 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-10, avg # of iterations = 4.2 total cpu time spent up to now is 238.8 secs total energy = -1092.41622949 Ry Harris-Foulkes estimate = -1092.41622950 Ry estimated scf accuracy < 0.00000016 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.55E-10, avg # of iterations = 1.3 total cpu time spent up to now is 249.9 secs total energy = -1092.41622948 Ry Harris-Foulkes estimate = -1092.41622949 Ry estimated scf accuracy < 0.00000010 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-10, avg # of iterations = 2.2 total cpu time spent up to now is 262.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9405 PWs) bands (ev): -55.5135 -55.5135 -55.4652 -55.4652 -55.4652 -55.4652 -55.4407 -55.4407 -55.4149 -55.4149 -55.3953 -55.3953 -27.6659 -27.6659 -27.6468 -27.6468 -27.6283 -27.6283 -27.5889 -27.5889 -27.5242 -27.5242 -27.4164 -27.4164 -26.8239 -26.8239 -26.7319 -26.7319 -26.7055 -26.7055 -26.6332 -26.6332 -26.6135 -26.6135 -26.5329 -26.5329 -26.5299 -26.5299 -26.4807 -26.4807 -26.4705 -26.4705 -26.4319 -26.4319 -26.3974 -26.3974 -26.3827 -26.3827 -1.1209 -1.1209 0.0161 0.0161 5.4154 5.4154 7.0050 7.0050 8.4866 8.4866 8.4884 8.4884 10.3462 10.3462 10.7098 10.7098 10.7865 10.7865 10.8086 10.8086 11.9904 11.9904 12.0206 12.0206 12.5334 12.5334 13.3251 13.3251 13.3738 13.3738 13.4018 13.4018 13.4032 13.4032 13.7110 13.7110 14.1131 14.1131 14.4131 14.4131 14.4680 14.4680 14.5316 14.5316 14.5333 14.5333 15.5115 15.5115 15.5814 15.5814 15.6661 15.6661 15.8376 15.8376 15.8397 15.8397 16.1300 16.1300 16.1561 16.1561 16.4589 16.4589 16.9205 16.9205 17.0738 17.0738 17.1869 17.1869 17.2127 17.2127 17.2803 17.2803 17.5331 17.5331 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 0.9999 0.9999 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1912 ( 9457 PWs) bands (ev): -55.5133 -55.5133 -55.4668 -55.4668 -55.4668 -55.4668 -55.4457 -55.4457 -55.4168 -55.4168 -55.3977 -55.3977 -27.6700 -27.6700 -27.6607 -27.6607 -27.6145 -27.6145 -27.5861 -27.5861 -27.5239 -27.5239 -27.4261 -27.4261 -26.8190 -26.8190 -26.7332 -26.7332 -26.6985 -26.6985 -26.6430 -26.6430 -26.6003 -26.6003 -26.5616 -26.5616 -26.5254 -26.5254 -26.4758 -26.4758 -26.4571 -26.4571 -26.4362 -26.4362 -26.3938 -26.3938 -26.3899 -26.3899 -1.0300 -1.0300 0.1037 0.1037 5.5083 5.5083 7.0114 7.0114 8.4733 8.4733 8.4748 8.4748 9.9599 9.9599 10.3320 10.3320 10.7377 10.7377 10.7587 10.7587 12.0616 12.0616 12.0964 12.0964 12.4572 12.4572 12.8748 12.8748 13.3329 13.3329 13.3470 13.3470 13.5191 13.5191 13.7664 13.7664 14.2985 14.2985 14.4921 14.4921 14.5224 14.5224 14.6786 14.6786 14.7027 14.7027 15.2417 15.2417 15.4689 15.4689 15.6136 15.6136 15.6915 15.6915 15.7059 15.7059 15.9764 15.9764 16.1683 16.1683 16.4879 16.4879 16.8694 16.8694 17.1105 17.1105 17.2944 17.2944 17.2989 17.2989 17.3276 17.3276 17.8970 17.8970 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3984 0.3984 0.0000 0.0000 0.0000 0.0000 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 0.3824 ( 9474 PWs) bands (ev): -55.5062 -55.5062 -55.4663 -55.4663 -55.4662 -55.4662 -55.4549 -55.4549 -55.4199 -55.4199 -55.3966 -55.3966 -27.6861 -27.6861 -27.6742 -27.6742 -27.5867 -27.5867 -27.5783 -27.5783 -27.5242 -27.5242 -27.4521 -27.4521 -26.8048 -26.8048 -26.7368 -26.7368 -26.6848 -26.6848 -26.6525 -26.6525 -26.5932 -26.5932 -26.5767 -26.5767 -26.5284 -26.5284 -26.4755 -26.4755 -26.4508 -26.4508 -26.4308 -26.4308 -26.4175 -26.4175 -26.3741 -26.3741 -0.8124 -0.8124 0.3140 0.3140 5.7135 5.7135 7.0213 7.0213 8.4381 8.4381 8.4389 8.4389 9.1707 9.1707 9.6939 9.6939 10.6299 10.6299 10.6503 10.6503 11.6466 11.6466 12.2874 12.2874 12.3302 12.3302 12.6487 12.6487 13.2632 13.2632 13.2955 13.2955 13.7943 13.7943 13.9186 13.9186 14.6192 14.6192 14.6435 14.6435 14.6900 14.6900 14.9171 14.9171 14.9405 14.9405 14.9637 14.9637 15.0599 15.0599 15.4543 15.4543 15.4698 15.4698 15.7347 15.7347 15.7552 15.7552 15.8386 15.8386 16.6622 16.6622 16.6950 16.6950 16.9517 16.9517 17.3009 17.3009 17.3195 17.3195 17.3806 17.3806 17.7948 17.7948 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 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 0.5735 ( 9514 PWs) bands (ev): -55.5008 -55.5008 -55.4687 -55.4687 -55.4687 -55.4687 -55.4637 -55.4637 -55.4199 -55.4199 -55.3981 -55.3981 -27.7044 -27.7044 -27.6759 -27.6759 -27.5837 -27.5837 -27.5404 -27.5404 -27.5249 -27.5249 -27.4899 -27.4899 -26.7879 -26.7879 -26.7463 -26.7463 -26.6776 -26.6776 -26.6525 -26.6525 -26.6126 -26.6126 -26.5585 -26.5585 -26.5186 -26.5186 -26.4887 -26.4887 -26.4636 -26.4636 -26.4386 -26.4386 -26.4153 -26.4153 -26.3613 -26.3613 -0.6226 -0.6226 0.4983 0.4983 5.8526 5.8526 7.0271 7.0271 8.4040 8.4040 8.4043 8.4043 8.5863 8.5863 9.4496 9.4496 10.5449 10.5449 10.5652 10.5652 10.7083 10.7083 12.5214 12.5214 12.5624 12.5624 12.7275 12.7275 13.3591 13.3591 13.3863 13.3863 13.9912 13.9912 14.0741 14.0741 14.5578 14.5578 14.5918 14.5918 14.7746 14.7746 14.8074 14.8074 14.9607 14.9607 14.9825 14.9825 15.1616 15.1616 15.3621 15.3621 15.3760 15.3760 15.5465 15.5465 15.5494 15.5494 15.9320 15.9320 16.1713 16.1713 16.4230 16.4230 17.1623 17.1623 17.1733 17.1733 17.2279 17.2279 17.4140 17.4140 17.7396 17.7396 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9456 0.9456 0.0000 0.0000 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 0.2000-0.0000 ( 9453 PWs) bands (ev): -55.5098 -55.5098 -55.4736 -55.4736 -55.4651 -55.4651 -55.4452 -55.4452 -55.4149 -55.4149 -55.3985 -55.3985 -27.6637 -27.6594 -27.6491 -27.6434 -27.6329 -27.6201 -27.6038 -27.5825 -27.5240 -27.5061 -27.4301 -27.4223 -26.8272 -26.8033 -26.7520 -26.7225 -26.7104 -26.6909 -26.6530 -26.6321 -26.6205 -26.5943 -26.5564 -26.5418 -26.5227 -26.5202 -26.4775 -26.4759 -26.4721 -26.4707 -26.4449 -26.4257 -26.4063 -26.3914 -26.3870 -26.3864 -1.0214 -1.0200 -0.1032 -0.1015 5.5278 5.5293 6.7445 6.7448 8.6644 8.6666 8.9004 8.9016 10.3249 10.3349 10.3673 10.3754 10.7155 10.7204 10.9178 10.9262 11.7627 11.7676 11.9636 11.9867 12.5797 12.6045 13.0572 13.0694 13.1838 13.1865 13.2535 13.2669 13.3787 13.3868 13.5860 13.5959 14.1547 14.1606 14.3093 14.3109 14.4071 14.4123 14.4947 14.4947 14.7333 14.7416 15.5374 15.5495 15.6435 15.6544 15.7099 15.7183 15.8561 15.8576 16.1158 16.1451 16.2875 16.3013 16.3065 16.3204 16.4127 16.4239 16.7573 16.7792 16.9066 16.9181 17.1776 17.1842 17.2281 17.2283 17.4021 17.4379 17.4645 17.4653 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 0.9998 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 0.2000 0.1912 ( 9446 PWs) bands (ev): -55.5073 -55.5073 -55.4721 -55.4721 -55.4641 -55.4641 -55.4483 -55.4483 -55.4148 -55.4148 -55.3984 -55.3984 -27.6671 -27.6648 -27.6587 -27.6569 -27.6166 -27.6100 -27.5960 -27.5823 -27.5246 -27.5075 -27.4392 -27.4310 -26.8207 -26.8009 -26.7472 -26.7279 -26.6985 -26.6902 -26.6526 -26.6384 -26.6204 -26.5805 -26.5653 -26.5578 -26.5399 -26.5115 -26.4836 -26.4775 -26.4684 -26.4486 -26.4450 -26.4288 -26.3994 -26.3975 -26.3898 -26.3846 -0.9310 -0.9296 -0.0157 -0.0139 5.6229 5.6243 6.7894 6.7902 8.6425 8.6447 8.8377 8.8389 9.9709 9.9782 10.0958 10.1021 10.5856 10.6019 10.7663 10.7787 11.8487 11.8661 12.0415 12.0697 12.5213 12.5424 12.7023 12.7083 13.1001 13.1112 13.1678 13.1830 13.6146 13.6223 13.6430 13.6524 14.2771 14.2833 14.4307 14.4393 14.4713 14.4754 14.6043 14.6066 14.8414 14.8470 15.4370 15.4401 15.5227 15.5366 15.5690 15.5703 15.6087 15.6190 16.0468 16.0716 16.1780 16.2045 16.2153 16.2213 16.6042 16.6274 16.7406 16.7570 16.9436 16.9517 17.1791 17.1867 17.3737 17.3857 17.4091 17.4284 17.6565 17.6750 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 0.0037 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2000 0.3824 ( 9475 PWs) bands (ev): -55.5028 -55.5028 -55.4713 -55.4713 -55.4653 -55.4653 -55.4558 -55.4558 -55.4155 -55.4155 -55.4001 -55.4001 -27.6841 -27.6752 -27.6749 -27.6654 -27.5892 -27.5886 -27.5820 -27.5788 -27.5267 -27.5112 -27.4649 -27.4556 -26.8037 -26.7922 -26.7427 -26.7325 -26.6882 -26.6811 -26.6567 -26.6481 -26.6067 -26.5896 -26.5866 -26.5515 -26.5451 -26.5138 -26.4966 -26.4767 -26.4681 -26.4459 -26.4343 -26.4256 -26.4195 -26.4008 -26.3841 -26.3702 -0.7153 -0.7136 0.1938 0.1958 5.8356 5.8370 6.8920 6.8936 8.5679 8.5703 8.6930 8.6939 9.2061 9.2111 9.5378 9.5408 10.3860 10.4045 10.5437 10.5588 11.6611 11.6715 12.1349 12.1414 12.3465 12.3485 12.5556 12.5614 13.0742 13.0889 13.1045 13.1229 13.8410 13.8438 13.8922 13.8951 14.3925 14.3990 14.6442 14.6496 14.7211 14.7252 14.7864 14.7906 14.9731 14.9887 15.1586 15.1739 15.2813 15.2892 15.3547 15.3588 15.4816 15.4989 15.9030 15.9172 15.9865 16.0079 16.0812 16.0895 16.4896 16.5080 16.6778 16.6838 17.0726 17.0786 17.2334 17.2423 17.3124 17.3228 17.4691 17.4874 17.6730 17.6968 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 0.9932 0.9809 0.2403 0.0614 0.0003 0.0002 0.0000 0.0000 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 0.2000 0.5735 ( 9471 PWs) bands (ev): -55.4956 -55.4956 -55.4698 -55.4698 -55.4666 -55.4666 -55.4623 -55.4623 -55.4152 -55.4152 -55.3998 -55.3998 -27.7007 -27.6881 -27.6786 -27.6656 -27.5842 -27.5838 -27.5511 -27.5460 -27.5289 -27.5143 -27.4988 -27.4877 -26.7839 -26.7808 -26.7469 -26.7404 -26.6803 -26.6750 -26.6650 -26.6409 -26.6142 -26.6063 -26.5785 -26.5416 -26.5367 -26.5194 -26.5015 -26.4830 -26.4718 -26.4568 -26.4387 -26.4299 -26.4120 -26.4091 -26.3733 -26.3580 -0.5269 -0.5250 0.3772 0.3794 5.9851 5.9862 6.9770 6.9796 8.4121 8.4129 8.5736 8.5753 8.7326 8.7356 9.2784 9.2799 10.1672 10.1770 10.3639 10.3718 11.0331 11.0404 12.3013 12.3216 12.4357 12.4652 12.6308 12.6785 13.1698 13.1875 13.1994 13.2206 13.9371 13.9378 14.1177 14.1188 14.4391 14.4462 14.7174 14.7232 14.8113 14.8289 14.8717 14.8811 14.9244 14.9451 15.0667 15.0874 15.1765 15.1867 15.2771 15.2828 15.5436 15.5570 15.7235 15.7601 15.7800 15.7915 16.1116 16.1274 16.2056 16.2130 16.4466 16.4491 17.1338 17.1430 17.1630 17.1816 17.2881 17.2939 17.4266 17.4501 17.6888 17.7004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 0.4000-0.0000 ( 9429 PWs) bands (ev): -55.4993 -55.4993 -55.4861 -55.4861 -55.4577 -55.4577 -55.4500 -55.4500 -55.4077 -55.4077 -55.4008 -55.4008 -27.6536 -27.6494 -27.6484 -27.6433 -27.6324 -27.6209 -27.6058 -27.5902 -27.4978 -27.4767 -27.4605 -27.4450 -26.8114 -26.7827 -26.7693 -26.7346 -26.6966 -26.6754 -26.6697 -26.6479 -26.6084 -26.5846 -26.5736 -26.5553 -26.5142 -26.5029 -26.4939 -26.4843 -26.4678 -26.4589 -26.4495 -26.4308 -26.4070 -26.3968 -26.3905 -26.3892 -0.7521 -0.7497 -0.4023 -0.3998 5.8419 5.8440 6.2827 6.2843 9.1459 9.1508 9.6601 9.6611 9.8052 9.8111 10.3101 10.3141 10.5570 10.5586 10.7357 10.7419 11.6882 11.6926 12.0848 12.1106 12.2668 12.2668 12.5452 12.5686 12.8073 12.8347 12.9623 12.9928 13.5036 13.5110 13.8344 13.8441 13.8818 13.8874 14.0768 14.0831 14.4265 14.4271 14.4650 14.4654 15.2083 15.2132 15.5754 15.5831 15.6961 15.7121 15.7970 15.8035 16.2111 16.2161 16.3229 16.3346 16.3550 16.3738 16.5171 16.5249 16.5521 16.5693 16.6398 16.6420 16.7792 16.7881 17.0364 17.0452 17.2151 17.2234 17.2950 17.3062 17.4953 17.5141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.1912 ( 9440 PWs) bands (ev): -55.4975 -55.4975 -55.4845 -55.4845 -55.4592 -55.4592 -55.4526 -55.4526 -55.4081 -55.4081 -55.4021 -55.4021 -27.6612 -27.6585 -27.6528 -27.6506 -27.6177 -27.6098 -27.5997 -27.5879 -27.5026 -27.4814 -27.4684 -27.4524 -26.8052 -26.7818 -26.7629 -26.7355 -26.6904 -26.6793 -26.6628 -26.6515 -26.6131 -26.5891 -26.5611 -26.5539 -26.5316 -26.5079 -26.5010 -26.4826 -26.4754 -26.4663 -26.4318 -26.4243 -26.4064 -26.4037 -26.3864 -26.3841 -0.6632 -0.6608 -0.3147 -0.3120 5.9384 5.9407 6.3672 6.3692 9.0907 9.0958 9.5465 9.5483 9.6305 9.6380 10.0532 10.0606 10.2491 10.2539 10.5375 10.5452 11.7150 11.7352 12.0502 12.0723 12.2219 12.2533 12.6334 12.6524 12.7261 12.7547 12.8686 12.8836 13.7223 13.7292 13.7917 13.8020 14.0398 14.0459 14.0754 14.0822 14.5374 14.5414 14.5847 14.5853 15.2108 15.2181 15.4874 15.4959 15.6515 15.6615 15.7516 15.7624 15.9173 15.9294 16.1026 16.1095 16.2717 16.2863 16.4113 16.4279 16.4870 16.4956 16.6908 16.7001 16.9982 17.0087 17.2113 17.2280 17.3390 17.3543 17.3632 17.3768 17.4918 17.5123 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 0.9808 0.9546 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 k = 0.0000 0.4000 0.3824 ( 9449 PWs) bands (ev): -55.4930 -55.4930 -55.4813 -55.4813 -55.4614 -55.4614 -55.4564 -55.4564 -55.4092 -55.4092 -55.4036 -55.4036 -27.6763 -27.6732 -27.6569 -27.6533 -27.5967 -27.5963 -27.5832 -27.5806 -27.5139 -27.4932 -27.4885 -27.4716 -26.7892 -26.7749 -26.7532 -26.7368 -26.6852 -26.6762 -26.6622 -26.6529 -26.6117 -26.5921 -26.5726 -26.5504 -26.5366 -26.5246 -26.5085 -26.4995 -26.4694 -26.4599 -26.4226 -26.4205 -26.4136 -26.3985 -26.3846 -26.3739 -0.4511 -0.4482 -0.1052 -0.1022 6.1631 6.1655 6.5699 6.5726 8.8533 8.8570 9.1180 9.1194 9.3236 9.3277 9.5158 9.5227 9.8591 9.8724 10.1422 10.1514 11.6796 11.6931 11.8551 11.8647 12.4561 12.4747 12.5213 12.5519 12.7487 12.7658 12.8003 12.8342 13.8559 13.8611 13.9904 13.9949 14.1622 14.1679 14.3375 14.3421 14.7754 14.7819 14.7961 14.7998 15.1167 15.1367 15.2335 15.2537 15.5058 15.5122 15.7010 15.7130 15.7647 15.7720 15.9788 15.9931 16.0799 16.0864 16.2276 16.2416 16.3869 16.4032 16.5480 16.5574 17.2021 17.2055 17.2885 17.2995 17.3417 17.3564 17.4755 17.5052 17.6191 17.6432 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3576 0.1631 0.0003 0.0002 0.0000 0.0000 0.0000 0.0000 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 0.4000 0.5735 ( 9443 PWs) bands (ev): -55.4874 -55.4874 -55.4767 -55.4767 -55.4639 -55.4639 -55.4612 -55.4612 -55.4093 -55.4093 -55.4038 -55.4038 -27.6874 -27.6794 -27.6615 -27.6535 -27.5876 -27.5782 -27.5745 -27.5622 -27.5233 -27.5116 -27.5028 -27.4931 -26.7701 -26.7647 -26.7506 -26.7431 -26.6827 -26.6782 -26.6640 -26.6435 -26.6054 -26.5947 -26.5865 -26.5650 -26.5437 -26.5197 -26.5129 -26.5003 -26.4641 -26.4499 -26.4365 -26.4218 -26.4116 -26.3919 -26.3852 -26.3664 -0.2659 -0.2627 0.0779 0.0813 6.3352 6.3374 6.7410 6.7442 8.5154 8.5164 8.7947 8.7971 9.1121 9.1151 9.2043 9.2083 9.6347 9.6427 9.8503 9.8564 11.4302 11.4406 11.8516 11.8659 12.3490 12.3673 12.5377 12.5673 12.9064 12.9137 12.9603 12.9768 13.9601 13.9630 14.1752 14.1811 14.3532 14.3582 14.5801 14.5861 14.8855 14.8914 14.9511 14.9594 14.9899 14.9989 15.0429 15.0570 15.2420 15.2555 15.5082 15.5258 15.8023 15.8072 15.9189 15.9291 15.9978 16.0333 16.2916 16.3031 16.3697 16.3852 16.4643 16.4680 17.0773 17.0862 17.1132 17.1182 17.2928 17.3159 17.4642 17.4838 17.7238 17.7534 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 0.9784 0.9554 0.1206 0.0100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.0000 ( 9457 PWs) bands (ev): -55.5064 -55.5064 -55.4729 -55.4729 -55.4682 -55.4682 -55.4488 -55.4488 -55.4121 -55.4121 -55.3995 -55.3995 -27.6624 -27.6518 -27.6501 -27.6405 -27.6341 -27.6147 -27.6057 -27.5833 -27.5178 -27.4997 -27.4404 -27.4302 -26.8222 -26.7916 -26.7496 -26.7356 -26.7037 -26.6853 -26.6646 -26.6282 -26.6261 -26.5875 -26.5642 -26.5476 -26.5213 -26.5204 -26.4809 -26.4794 -26.4643 -26.4635 -26.4530 -26.4214 -26.4126 -26.3936 -26.3899 -26.3879 -0.9358 -0.9342 -0.1924 -0.1905 5.6230 5.6250 6.5689 6.5691 8.9838 8.9870 9.0462 9.0480 10.1204 10.1246 10.3542 10.3641 10.7192 10.7217 10.7893 10.7954 11.5626 11.5638 12.0137 12.0437 12.5857 12.6088 12.6759 12.6945 12.9200 12.9305 13.1517 13.1523 13.5308 13.5336 13.6885 13.6934 14.1511 14.1582 14.2549 14.2581 14.3642 14.3677 14.6581 14.6695 15.0314 15.0487 15.3265 15.3331 15.4460 15.4572 15.7533 15.7548 16.1864 16.1891 16.2087 16.2149 16.3504 16.3536 16.4140 16.4167 16.4336 16.4354 16.6953 16.7080 16.8537 16.8747 17.1015 17.1097 17.2370 17.2426 17.4160 17.4174 17.5541 17.5814 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.1912 ( 9448 PWs) bands (ev): -55.5044 -55.5044 -55.4718 -55.4718 -55.4677 -55.4677 -55.4499 -55.4499 -55.4116 -55.4116 -55.4001 -55.4001 -27.6619 -27.6616 -27.6551 -27.6548 -27.6158 -27.6080 -27.5974 -27.5843 -27.5195 -27.5016 -27.4491 -27.4387 -26.8153 -26.7904 -26.7428 -26.7377 -26.6958 -26.6882 -26.6586 -26.6393 -26.6236 -26.5766 -26.5666 -26.5587 -26.5397 -26.5148 -26.4865 -26.4857 -26.4639 -26.4490 -26.4439 -26.4286 -26.4048 -26.3966 -26.3931 -26.3837 -0.8460 -0.8443 -0.1050 -0.1031 5.7211 5.7231 6.6363 6.6368 8.8799 8.8832 9.0273 9.0293 9.8897 9.8932 9.9653 9.9741 10.5851 10.5897 10.6553 10.6554 11.6564 11.6572 12.0749 12.1072 12.3001 12.3091 12.6497 12.6855 12.8936 12.9049 13.1051 13.1053 13.6735 13.6760 13.7146 13.7184 14.2677 14.2737 14.3148 14.3155 14.5152 14.5164 14.7389 14.7486 14.9717 14.9792 15.3224 15.3247 15.4367 15.4367 15.5102 15.5180 15.9354 15.9374 16.0975 16.1156 16.2966 16.3134 16.3573 16.3657 16.6300 16.6407 16.7450 16.7525 16.8998 16.9133 17.1367 17.1455 17.2589 17.2818 17.4685 17.4843 17.7026 17.7068 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 0.9312 0.9211 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 k = 0.2000 0.2000 0.3824 ( 9469 PWs) bands (ev): -55.4996 -55.4996 -55.4710 -55.4710 -55.4676 -55.4676 -55.4566 -55.4566 -55.4134 -55.4134 -55.4015 -55.4015 -27.6777 -27.6712 -27.6675 -27.6598 -27.5916 -27.5889 -27.5838 -27.5832 -27.5243 -27.5063 -27.4729 -27.4618 -26.7974 -26.7847 -26.7405 -26.7335 -26.6891 -26.6835 -26.6594 -26.6485 -26.6109 -26.5874 -26.5846 -26.5519 -26.5443 -26.5150 -26.5027 -26.4923 -26.4588 -26.4469 -26.4436 -26.4223 -26.4152 -26.3954 -26.3885 -26.3717 -0.6317 -0.6297 0.1039 0.1061 5.9463 5.9480 6.8025 6.8042 8.6315 8.6345 8.9030 8.9076 9.2545 9.2655 9.3724 9.3741 10.2089 10.2121 10.5202 10.5203 11.6790 11.6866 11.9097 11.9104 12.2599 12.2643 12.5804 12.5860 12.8166 12.8247 13.0846 13.0851 13.8538 13.8555 13.9409 13.9411 14.4012 14.4052 14.4977 14.5020 14.7183 14.7215 14.8672 14.8680 15.0071 15.0076 15.1704 15.1726 15.3491 15.3663 15.3888 15.3909 15.6119 15.6202 16.0020 16.0292 16.1729 16.1730 16.2747 16.2843 16.4330 16.4477 16.6947 16.6968 17.0943 17.1002 17.1805 17.1842 17.3665 17.3706 17.3812 17.4043 17.7437 17.7592 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 0.0917 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.5735 ( 9458 PWs) bands (ev): -55.4926 -55.4926 -55.4701 -55.4701 -55.4673 -55.4673 -55.4615 -55.4615 -55.4136 -55.4136 -55.4013 -55.4013 -27.6924 -27.6769 -27.6757 -27.6589 -27.5884 -27.5831 -27.5611 -27.5524 -27.5284 -27.5103 -27.5018 -27.4907 -26.7767 -26.7765 -26.7458 -26.7337 -26.6844 -26.6800 -26.6694 -26.6399 -26.6106 -26.5992 -26.5870 -26.5489 -26.5300 -26.5253 -26.5120 -26.4935 -26.4606 -26.4529 -26.4429 -26.4323 -26.4129 -26.3977 -26.3775 -26.3607 -0.4447 -0.4424 0.2866 0.2891 6.1129 6.1142 6.9598 6.9630 8.4163 8.4182 8.4961 8.4967 9.0446 9.0519 9.0936 9.0949 9.8349 9.8366 10.4206 10.4208 11.1819 11.1872 12.1760 12.1830 12.2153 12.2343 12.6009 12.6367 12.9720 12.9857 13.1263 13.1278 13.8936 13.8937 14.1513 14.1517 14.4777 14.4792 14.6538 14.6565 14.8159 14.8273 14.8882 14.8930 14.9843 14.9854 15.0247 15.0627 15.1964 15.1972 15.5307 15.5331 15.5894 15.6105 15.8599 15.8698 16.0381 16.0487 16.1601 16.1677 16.3049 16.3079 16.4816 16.4839 17.0356 17.0440 17.1978 17.2042 17.3263 17.3385 17.4449 17.4484 17.5957 17.6189 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 0.9997 0.9994 0.0071 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 9448 PWs) bands (ev): -55.4962 -55.4962 -55.4833 -55.4833 -55.4633 -55.4633 -55.4548 -55.4548 -55.4069 -55.4069 -55.4018 -55.4018 -27.6556 -27.6506 -27.6428 -27.6397 -27.6298 -27.6153 -27.6014 -27.5886 -27.4974 -27.4792 -27.4665 -27.4517 -26.8041 -26.7765 -26.7602 -26.7359 -26.7010 -26.6865 -26.6690 -26.6450 -26.6111 -26.5858 -26.5731 -26.5593 -26.5155 -26.5093 -26.4961 -26.4879 -26.4666 -26.4595 -26.4399 -26.4228 -26.4154 -26.4052 -26.3924 -26.3893 -0.7091 -0.7071 -0.4248 -0.4227 5.8811 5.8833 6.2272 6.2285 9.2973 9.3016 9.6832 9.6866 9.8214 9.8232 10.3195 10.3270 10.5158 10.5195 10.6060 10.6162 11.3952 11.3990 11.7783 11.7814 12.2779 12.3134 12.5658 12.5978 12.7329 12.7664 12.8597 12.8933 13.6409 13.6436 13.8747 13.8794 13.9794 13.9847 14.2224 14.2233 14.5528 14.5545 14.6710 14.6808 15.2382 15.2555 15.4289 15.4384 15.5973 15.6008 15.6603 15.6705 16.1239 16.1380 16.3532 16.3676 16.4324 16.4457 16.4993 16.5237 16.6218 16.6278 16.6880 16.7152 16.8559 16.8561 17.1259 17.1362 17.1717 17.1825 17.2769 17.2844 17.6030 17.6241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.1912 ( 9459 PWs) bands (ev): -55.4953 -55.4953 -55.4828 -55.4828 -55.4631 -55.4631 -55.4562 -55.4562 -55.4073 -55.4073 -55.4037 -55.4037 -27.6564 -27.6542 -27.6501 -27.6483 -27.6152 -27.6070 -27.5988 -27.5889 -27.5019 -27.4837 -27.4738 -27.4589 -26.7978 -26.7747 -26.7563 -26.7367 -26.6945 -26.6843 -26.6681 -26.6522 -26.6112 -26.5870 -26.5656 -26.5576 -26.5301 -26.5148 -26.5061 -26.4957 -26.4625 -26.4551 -26.4325 -26.4255 -26.4104 -26.4048 -26.3907 -26.3859 -0.6208 -0.6186 -0.3374 -0.3352 5.9838 5.9860 6.3224 6.3239 9.1741 9.1784 9.5156 9.5192 9.7062 9.7109 10.0256 10.0373 10.2656 10.2716 10.4587 10.4665 11.4617 11.4678 11.6969 11.7040 12.2718 12.2993 12.5728 12.5898 12.7063 12.7365 12.8432 12.8608 13.7837 13.7868 13.9446 13.9490 14.0313 14.0352 14.2282 14.2304 14.6206 14.6234 14.6992 14.7058 15.1724 15.1825 15.4008 15.4105 15.5002 15.5052 15.6777 15.6877 16.0134 16.0326 16.2456 16.2570 16.3681 16.3892 16.5103 16.5133 16.5400 16.5472 16.6976 16.7128 17.0111 17.0201 17.1524 17.1636 17.2238 17.2340 17.3720 17.3783 17.6331 17.6493 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 0.0419 0.0105 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.3824 ( 9442 PWs) bands (ev): -55.4896 -55.4896 -55.4788 -55.4788 -55.4637 -55.4637 -55.4585 -55.4585 -55.4077 -55.4077 -55.4049 -55.4049 -27.6676 -27.6656 -27.6511 -27.6482 -27.5983 -27.5965 -27.5874 -27.5856 -27.5126 -27.4946 -27.4915 -27.4769 -26.7809 -26.7685 -26.7487 -26.7356 -26.6883 -26.6804 -26.6676 -26.6596 -26.6060 -26.5888 -26.5711 -26.5540 -26.5413 -26.5302 -26.5138 -26.5035 -26.4597 -26.4560 -26.4319 -26.4238 -26.4071 -26.3977 -26.3857 -26.3769 -0.4096 -0.4071 -0.1285 -0.1260 6.2328 6.2351 6.5641 6.5663 8.7984 8.8016 9.0166 9.0192 9.2740 9.2776 9.6735 9.6822 9.7613 9.7662 10.2435 10.2482 11.6058 11.6158 11.6833 11.6903 12.2032 12.2078 12.4304 12.4401 12.7318 12.7415 12.8827 12.8869 13.9262 13.9306 14.0201 14.0226 14.2781 14.2833 14.3693 14.3751 14.7027 14.7062 14.7331 14.7378 15.1194 15.1374 15.1882 15.2036 15.5559 15.5671 15.8009 15.8138 15.8780 15.8847 16.0667 16.0835 16.2428 16.2512 16.3784 16.3941 16.4423 16.4538 16.5999 16.6096 17.0958 17.1003 17.2220 17.2289 17.3465 17.3537 17.3774 17.3900 17.7148 17.7245 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 0.9989 0.9982 0.0009 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.5735 ( 9459 PWs) bands (ev): -55.4852 -55.4852 -55.4769 -55.4769 -55.4657 -55.4657 -55.4629 -55.4629 -55.4100 -55.4100 -55.4058 -55.4058 -27.6771 -27.6715 -27.6526 -27.6460 -27.5945 -27.5847 -27.5814 -27.5683 -27.5220 -27.5111 -27.5032 -27.4966 -26.7641 -26.7586 -26.7463 -26.7341 -26.6918 -26.6879 -26.6686 -26.6486 -26.6000 -26.5889 -26.5879 -26.5606 -26.5508 -26.5326 -26.5116 -26.4943 -26.4692 -26.4597 -26.4373 -26.4215 -26.4085 -26.3895 -26.3825 -26.3693 -0.2254 -0.2227 0.0538 0.0566 6.4429 6.4450 6.7976 6.8007 8.4310 8.4320 8.6213 8.6242 8.8504 8.8509 9.3031 9.3067 9.5876 9.5948 10.1171 10.1209 11.5186 11.5289 11.8276 11.8427 12.1057 12.1142 12.3506 12.3641 12.8587 12.8613 12.9446 12.9491 13.9403 13.9418 14.1007 14.1028 14.4901 14.4945 14.6130 14.6231 14.7576 14.7594 14.8222 14.8321 14.9729 14.9887 15.0104 15.0224 15.4962 15.5070 15.7215 15.7308 15.9023 15.9221 16.0064 16.0151 16.1322 16.1622 16.3796 16.3899 16.4144 16.4251 16.5308 16.5346 16.9663 16.9700 17.0505 17.0568 17.3232 17.3425 17.4218 17.4406 17.6999 17.7229 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 0.9935 0.9728 0.0684 0.0370 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 9468 PWs) bands (ev): -55.4889 -55.4889 -55.4808 -55.4808 -55.4698 -55.4698 -55.4640 -55.4640 -55.4044 -55.4044 -55.4034 -55.4034 -27.6524 -27.6493 -27.6445 -27.6424 -27.6126 -27.6024 -27.5948 -27.5901 -27.4905 -27.4816 -27.4793 -27.4687 -26.7842 -26.7614 -26.7536 -26.7453 -26.7000 -26.6896 -26.6812 -26.6588 -26.5994 -26.5832 -26.5736 -26.5709 -26.5157 -26.5142 -26.5052 -26.5029 -26.4574 -26.4473 -26.4344 -26.4222 -26.4192 -26.4105 -26.4000 -26.3946 -0.6049 -0.6038 -0.4954 -0.4943 5.9801 5.9817 6.1065 6.1067 9.5666 9.5692 9.6653 9.6670 10.0710 10.0748 10.2905 10.2984 10.3131 10.3143 10.5785 10.5794 11.0436 11.0523 11.0879 11.0887 12.3930 12.4346 12.5239 12.5259 12.6500 12.6920 12.7085 12.7087 13.7825 13.7850 13.8438 13.8491 14.2886 14.2890 14.4263 14.4274 14.7618 14.7697 14.8789 14.8869 15.2407 15.2473 15.3963 15.4108 15.6188 15.6194 15.7807 15.7999 15.8155 15.8331 16.1374 16.1471 16.4729 16.4757 16.5569 16.5738 16.6422 16.6480 16.7677 16.7680 17.0080 17.0080 17.1041 17.1168 17.2356 17.2357 17.2483 17.2520 17.7335 17.7444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.1912 ( 9452 PWs) bands (ev): -55.4867 -55.4867 -55.4782 -55.4782 -55.4693 -55.4693 -55.4635 -55.4635 -55.4054 -55.4054 -55.4037 -55.4037 -27.6487 -27.6467 -27.6463 -27.6446 -27.6079 -27.6011 -27.5969 -27.5927 -27.4951 -27.4857 -27.4847 -27.4746 -26.7778 -26.7585 -26.7510 -26.7439 -26.6943 -26.6880 -26.6822 -26.6651 -26.5968 -26.5809 -26.5733 -26.5661 -26.5274 -26.5215 -26.5141 -26.5115 -26.4498 -26.4381 -26.4366 -26.4274 -26.4128 -26.4027 -26.4008 -26.3926 -0.5173 -0.5161 -0.4081 -0.4071 6.0928 6.0943 6.2173 6.2177 9.3655 9.3689 9.4650 9.4650 9.7968 9.7982 10.0293 10.0313 10.1895 10.1913 10.4957 10.4958 11.1195 11.1227 11.1285 11.1306 12.3357 12.3590 12.4451 12.4498 12.6761 12.7028 12.7287 12.7288 13.9167 13.9201 13.9986 14.0028 14.2667 14.2669 14.4251 14.4268 14.6652 14.6731 14.6847 14.6903 15.2849 15.2963 15.3882 15.3904 15.4381 15.4435 15.7673 15.7863 15.9718 15.9734 16.2750 16.2790 16.5360 16.5369 16.6374 16.6434 16.6906 16.7035 16.7491 16.7511 16.9678 16.9682 17.1277 17.1371 17.2511 17.2529 17.2730 17.2800 17.7448 17.7495 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 0.4811 0.4533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.3824 ( 9416 PWs) bands (ev): -55.4814 -55.4814 -55.4750 -55.4750 -55.4675 -55.4675 -55.4624 -55.4624 -55.4058 -55.4058 -55.4050 -55.4050 -27.6503 -27.6492 -27.6406 -27.6387 -27.6020 -27.5990 -27.5975 -27.5962 -27.5063 -27.4977 -27.4957 -27.4893 -26.7611 -26.7527 -26.7435 -26.7363 -26.6920 -26.6873 -26.6794 -26.6766 -26.5921 -26.5766 -26.5753 -26.5558 -26.5500 -26.5316 -26.5287 -26.5150 -26.4502 -26.4445 -26.4386 -26.4307 -26.3999 -26.3955 -26.3888 -26.3845 -0.3082 -0.3068 -0.1999 -0.1987 6.3870 6.3884 6.5143 6.5153 8.8482 8.8512 8.9980 8.9985 9.0498 9.0505 9.3909 9.3932 10.0892 10.0939 10.3361 10.3363 11.3896 11.3917 11.4129 11.4136 12.1273 12.1296 12.2262 12.2313 12.7478 12.7547 12.7866 12.7867 14.0928 14.0958 14.1501 14.1501 14.3325 14.3339 14.4714 14.4746 14.4898 14.4909 14.6143 14.6198 15.1346 15.1476 15.1487 15.1530 15.7620 15.7704 15.9856 16.0011 16.1914 16.1990 16.2546 16.2580 16.4197 16.4234 16.4555 16.4584 16.5843 16.5939 16.7498 16.7620 16.8688 16.8695 17.0392 17.0424 17.4053 17.4397 17.4583 17.4640 17.7561 17.7572 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 0.2525 0.0976 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.5735 ( 9453 PWs) bands (ev): -55.4789 -55.4789 -55.4745 -55.4745 -55.4686 -55.4686 -55.4652 -55.4652 -55.4097 -55.4097 -55.4084 -55.4084 -27.6539 -27.6534 -27.6344 -27.6293 -27.6068 -27.6055 -27.5934 -27.5854 -27.5160 -27.5097 -27.5049 -27.5039 -26.7494 -26.7432 -26.7336 -26.7241 -26.7028 -26.7003 -26.6849 -26.6674 -26.5910 -26.5815 -26.5756 -26.5601 -26.5575 -26.5373 -26.5282 -26.5065 -26.4662 -26.4511 -26.4490 -26.4316 -26.3943 -26.3855 -26.3798 -26.3766 -0.1260 -0.1245 -0.0186 -0.0173 6.6879 6.6891 6.8448 6.8469 8.4040 8.4057 8.4787 8.4788 8.5699 8.5701 8.8566 8.8580 10.0054 10.0104 10.2229 10.2230 11.6743 11.6792 11.7517 11.7530 11.8757 11.8878 12.0722 12.0784 12.8192 12.8196 12.8471 12.8472 13.9525 13.9529 14.0158 14.0164 14.5929 14.5932 14.6195 14.6242 14.6430 14.6448 14.6775 14.6827 14.9859 15.0097 15.0211 15.0212 15.8370 15.8469 15.9353 15.9474 16.1011 16.1039 16.2166 16.2188 16.3220 16.3334 16.4937 16.4967 16.5142 16.5182 16.7441 16.7457 16.7541 16.7652 16.8824 16.8836 17.3873 17.4277 17.4961 17.4997 17.6705 17.6744 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 0.9999 0.9999 0.9315 0.8486 0.0001 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 the Fermi energy is 15.9708 ev ! total energy = -1092.41622948 Ry Harris-Foulkes estimate = -1092.41622949 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -486.65365263 Ry hartree contribution = 293.57908665 Ry xc contribution = -143.90665057 Ry ewald contribution = -755.43459775 Ry smearing contrib. (-TS) = -0.00041519 Ry convergence has been achieved in 18 iterations Writing output data file Cr3GeN.save init_run : 12.30s CPU 6.46s WALL ( 1 calls) electrons : 424.59s CPU 254.58s WALL ( 1 calls) Called by init_run: wfcinit : 11.42s CPU 5.97s WALL ( 1 calls) potinit : 0.18s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 345.92s CPU 213.91s WALL ( 18 calls) sum_band : 73.10s CPU 37.80s WALL ( 18 calls) v_of_rho : 0.20s CPU 0.11s WALL ( 19 calls) v_h : 0.00s CPU 0.01s WALL ( 19 calls) v_xc : 0.20s CPU 0.10s WALL ( 19 calls) newd : 5.12s CPU 2.61s WALL ( 19 calls) mix_rho : 0.24s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 1.36s CPU 0.68s WALL ( 888 calls) cegterg : 329.45s CPU 205.43s WALL ( 432 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.50s WALL ( 432 calls) addusdens : 0.36s CPU 0.20s WALL ( 18 calls) Called by *egterg: h_psi : 233.18s CPU 131.12s WALL ( 1698 calls) s_psi : 12.92s CPU 7.73s WALL ( 1698 calls) g_psi : 0.43s CPU 0.28s WALL ( 1242 calls) cdiaghg : 48.85s CPU 41.86s WALL ( 1674 calls) cegterg:over : 11.91s CPU 9.27s WALL ( 1242 calls) cegterg:upda : 12.32s CPU 8.31s WALL ( 1242 calls) cegterg:last : 3.60s CPU 3.34s WALL ( 452 calls) cdiaghg:chol : 2.96s CPU 2.54s WALL ( 1674 calls) cdiaghg:inve : 2.11s CPU 1.83s WALL ( 1674 calls) cdiaghg:para : 3.57s CPU 3.32s WALL ( 3348 calls) Called by h_psi: h_psi:vloc : 187.85s CPU 104.26s WALL ( 1698 calls) h_psi:vnl : 44.67s CPU 26.45s WALL ( 1698 calls) add_vuspsi : 24.54s CPU 14.47s WALL ( 1698 calls) General routines calbec : 30.31s CPU 17.17s WALL ( 2130 calls) fft : 0.45s CPU 0.24s WALL ( 573 calls) ffts : 0.13s CPU 0.05s WALL ( 148 calls) fftw : 231.62s CPU 126.74s WALL ( 635844 calls) interpolate : 0.22s CPU 0.11s WALL ( 148 calls) Parallel routines fft_scatter : 93.39s CPU 53.44s WALL ( 636565 calls) PWSCF : 7m22.27s CPU 4m28.10s WALL This run was terminated on: 15:45:36 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=