Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:52:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors 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 file Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 34 21 6 1196 577 94 Max 35 22 7 1200 585 99 Sum 1235 763 231 43147 20935 3409 bravais-lattice index = 14 lattice parameter (alat) = 5.2761 a.u. unit-cell volume = 438.7047 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 324.0000 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)= 5.276115 celldm(2)= 1.722345 celldm(3)= 1.734241 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 1.722345 0.000000 ) a(3) = ( 0.000000 0.000000 1.734241 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.580604 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576621 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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 O 6.00 15.99940 O( 1.00) Mo 14.00 95.94000 Mo( 1.00) 8 Sym. Ops., with 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 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8611726 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8671203 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8611726 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8671203 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.8611726 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8671203 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.8611726 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8671203 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 0 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 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 45 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.1153242), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.2306485), wk = 0.0088889 k( 4) = ( 0.0000000 0.1161207 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.1161207 0.1153242), wk = 0.0177778 k( 6) = ( 0.0000000 0.1161207 0.2306485), wk = 0.0177778 k( 7) = ( 0.0000000 0.2322415 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.2322415 0.1153242), wk = 0.0177778 k( 9) = ( 0.0000000 0.2322415 0.2306485), wk = 0.0177778 k( 10) = ( 0.1111111 -0.0000000 -0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 -0.0000000 0.1153242), wk = 0.0177778 k( 12) = ( 0.1111111 -0.0000000 0.2306485), wk = 0.0177778 k( 13) = ( 0.1111111 0.1161207 -0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.1161207 0.1153242), wk = 0.0355556 k( 15) = ( 0.1111111 0.1161207 0.2306485), wk = 0.0355556 k( 16) = ( 0.1111111 0.2322415 -0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.2322415 0.1153242), wk = 0.0355556 k( 18) = ( 0.1111111 0.2322415 0.2306485), wk = 0.0355556 k( 19) = ( 0.2222222 -0.0000000 -0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 -0.0000000 0.1153242), wk = 0.0177778 k( 21) = ( 0.2222222 -0.0000000 0.2306485), wk = 0.0177778 k( 22) = ( 0.2222222 0.1161207 -0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.1161207 0.1153242), wk = 0.0355556 k( 24) = ( 0.2222222 0.1161207 0.2306485), wk = 0.0355556 k( 25) = ( 0.2222222 0.2322415 -0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.2322415 0.1153242), wk = 0.0355556 k( 27) = ( 0.2222222 0.2322415 0.2306485), wk = 0.0355556 k( 28) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 -0.0000000 0.1153242), wk = 0.0177778 k( 30) = ( 0.3333333 -0.0000000 0.2306485), wk = 0.0177778 k( 31) = ( 0.3333333 0.1161207 -0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.1161207 0.1153242), wk = 0.0355556 k( 33) = ( 0.3333333 0.1161207 0.2306485), wk = 0.0355556 k( 34) = ( 0.3333333 0.2322415 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.2322415 0.1153242), wk = 0.0355556 k( 36) = ( 0.3333333 0.2322415 0.2306485), wk = 0.0355556 k( 37) = ( 0.4444444 -0.0000000 -0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 -0.0000000 0.1153242), wk = 0.0177778 k( 39) = ( 0.4444444 -0.0000000 0.2306485), wk = 0.0177778 k( 40) = ( 0.4444444 0.1161207 -0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.1161207 0.1153242), wk = 0.0355556 k( 42) = ( 0.4444444 0.1161207 0.2306485), wk = 0.0355556 k( 43) = ( 0.4444444 0.2322415 -0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.2322415 0.1153242), wk = 0.0355556 k( 45) = ( 0.4444444 0.2322415 0.2306485), wk = 0.0355556 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0044444 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0088889 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0088889 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0088889 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0177778 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0177778 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0088889 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0177778 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0177778 k( 10) = ( 0.1111111 0.0000000 0.0000000), wk = 0.0088889 k( 11) = ( 0.1111111 0.0000000 0.2000000), wk = 0.0177778 k( 12) = ( 0.1111111 0.0000000 0.4000000), wk = 0.0177778 k( 13) = ( 0.1111111 0.2000000 0.0000000), wk = 0.0177778 k( 14) = ( 0.1111111 0.2000000 0.2000000), wk = 0.0355556 k( 15) = ( 0.1111111 0.2000000 0.4000000), wk = 0.0355556 k( 16) = ( 0.1111111 0.4000000 0.0000000), wk = 0.0177778 k( 17) = ( 0.1111111 0.4000000 0.2000000), wk = 0.0355556 k( 18) = ( 0.1111111 0.4000000 0.4000000), wk = 0.0355556 k( 19) = ( 0.2222222 0.0000000 0.0000000), wk = 0.0088889 k( 20) = ( 0.2222222 0.0000000 0.2000000), wk = 0.0177778 k( 21) = ( 0.2222222 0.0000000 0.4000000), wk = 0.0177778 k( 22) = ( 0.2222222 0.2000000 0.0000000), wk = 0.0177778 k( 23) = ( 0.2222222 0.2000000 0.2000000), wk = 0.0355556 k( 24) = ( 0.2222222 0.2000000 0.4000000), wk = 0.0355556 k( 25) = ( 0.2222222 0.4000000 0.0000000), wk = 0.0177778 k( 26) = ( 0.2222222 0.4000000 0.2000000), wk = 0.0355556 k( 27) = ( 0.2222222 0.4000000 0.4000000), wk = 0.0355556 k( 28) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0088889 k( 29) = ( 0.3333333 0.0000000 0.2000000), wk = 0.0177778 k( 30) = ( 0.3333333 0.0000000 0.4000000), wk = 0.0177778 k( 31) = ( 0.3333333 0.2000000 0.0000000), wk = 0.0177778 k( 32) = ( 0.3333333 0.2000000 0.2000000), wk = 0.0355556 k( 33) = ( 0.3333333 0.2000000 0.4000000), wk = 0.0355556 k( 34) = ( 0.3333333 0.4000000 -0.0000000), wk = 0.0177778 k( 35) = ( 0.3333333 0.4000000 0.2000000), wk = 0.0355556 k( 36) = ( 0.3333333 0.4000000 0.4000000), wk = 0.0355556 k( 37) = ( 0.4444444 0.0000000 0.0000000), wk = 0.0088889 k( 38) = ( 0.4444444 0.0000000 0.2000000), wk = 0.0177778 k( 39) = ( 0.4444444 0.0000000 0.4000000), wk = 0.0177778 k( 40) = ( 0.4444444 0.2000000 0.0000000), wk = 0.0177778 k( 41) = ( 0.4444444 0.2000000 0.2000000), wk = 0.0355556 k( 42) = ( 0.4444444 0.2000000 0.4000000), wk = 0.0355556 k( 43) = ( 0.4444444 0.4000000 0.0000000), wk = 0.0177778 k( 44) = ( 0.4444444 0.4000000 0.2000000), wk = 0.0355556 k( 45) = ( 0.4444444 0.4000000 0.4000000), wk = 0.0355556 Dense grid: 43147 G-vectors FFT dimensions: ( 32, 54, 54) Smooth grid: 20935 G-vectors FFT dimensions: ( 24, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 156, 62) NL pseudopotentials 0.15 Mb ( 78, 124) Each V/rho on FFT grid 0.05 Mb ( 3456) Each G-vector array 0.01 Mb ( 1200) G-vector shells 0.00 Mb ( 617) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.59 Mb ( 156, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.23 Mb ( 124, 2, 62) Arrays for rho mixing 0.42 Mb ( 3456, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 51.99820, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 23.3 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 6.3 secs total energy = -407.81004386 Ry Harris-Foulkes estimate = -409.30955438 Ry estimated scf accuracy < 1.92585352 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 4.3 total cpu time spent up to now is 12.9 secs total energy = -406.86561231 Ry Harris-Foulkes estimate = -410.74996061 Ry estimated scf accuracy < 12.07589541 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.70E-03, avg # of iterations = 4.0 total cpu time spent up to now is 18.3 secs total energy = -408.99751975 Ry Harris-Foulkes estimate = -409.04161101 Ry estimated scf accuracy < 0.14669716 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.82E-04, avg # of iterations = 2.5 total cpu time spent up to now is 22.0 secs total energy = -408.98767953 Ry Harris-Foulkes estimate = -409.01007209 Ry estimated scf accuracy < 0.04892158 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.41E-05, avg # of iterations = 4.3 total cpu time spent up to now is 26.9 secs total energy = -409.00381782 Ry Harris-Foulkes estimate = -409.00435234 Ry estimated scf accuracy < 0.00410261 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.89E-06, avg # of iterations = 2.1 total cpu time spent up to now is 30.3 secs total energy = -409.00265116 Ry Harris-Foulkes estimate = -409.00398660 Ry estimated scf accuracy < 0.00257185 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-06, avg # of iterations = 3.9 total cpu time spent up to now is 34.8 secs total energy = -409.00338111 Ry Harris-Foulkes estimate = -409.00346683 Ry estimated scf accuracy < 0.00025638 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.93E-07, avg # of iterations = 2.5 total cpu time spent up to now is 38.5 secs total energy = -409.00339247 Ry Harris-Foulkes estimate = -409.00341154 Ry estimated scf accuracy < 0.00004600 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.85E-08, avg # of iterations = 4.2 total cpu time spent up to now is 43.7 secs total energy = -409.00341162 Ry Harris-Foulkes estimate = -409.00341232 Ry estimated scf accuracy < 0.00000363 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.97E-09, avg # of iterations = 2.1 total cpu time spent up to now is 47.2 secs total energy = -409.00341146 Ry Harris-Foulkes estimate = -409.00341186 Ry estimated scf accuracy < 0.00000150 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.89E-09, avg # of iterations = 3.8 total cpu time spent up to now is 51.6 secs total energy = -409.00341168 Ry Harris-Foulkes estimate = -409.00341171 Ry estimated scf accuracy < 0.00000004 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-11, avg # of iterations = 4.5 total cpu time spent up to now is 58.5 secs total energy = -409.00341171 Ry Harris-Foulkes estimate = -409.00341172 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-11, avg # of iterations = 1.0 total cpu time spent up to now is 61.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2599 PWs) bands (ev): -48.5921 -48.5921 -48.5775 -48.5775 -24.4116 -24.4116 -24.2940 -24.2940 -22.1307 -22.1307 -21.9221 -21.9221 -21.7051 -21.7051 -21.6271 -21.6271 -6.8956 -6.8956 -6.1356 -6.1356 -5.1563 -5.1563 -5.0266 -5.0266 4.9114 4.9114 5.2142 5.2142 5.7447 5.7447 7.6823 7.6823 7.7053 7.7053 8.5224 8.5224 8.6707 8.6707 9.8463 9.8463 10.3203 10.3203 10.3642 10.3642 10.6170 10.6170 11.1168 11.1168 11.6485 11.6485 11.8790 11.8790 13.2869 13.2869 14.0781 14.0781 14.1573 14.1573 16.6612 16.6612 16.9275 16.9275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1153 ( 2617 PWs) bands (ev): -48.5907 -48.5907 -48.5792 -48.5792 -24.4007 -24.4007 -24.3055 -24.3055 -22.1115 -22.1115 -21.9423 -21.9423 -21.6988 -21.6988 -21.6354 -21.6354 -6.7500 -6.7500 -6.0638 -6.0638 -5.3008 -5.3008 -5.1674 -5.1674 5.1807 5.1807 5.4946 5.4946 6.0210 6.0210 7.7366 7.7366 7.7512 7.7512 8.1490 8.1490 8.2537 8.2537 9.5775 9.5775 9.7509 9.7509 10.1015 10.1015 10.3508 10.3508 10.9868 10.9868 12.1193 12.1193 12.1630 12.1630 13.7641 13.7641 14.3717 14.3717 14.4368 14.4368 16.5184 16.5184 17.0180 17.0180 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 0.9305 0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2306 ( 2608 PWs) bands (ev): -48.5870 -48.5870 -48.5827 -48.5827 -24.3716 -24.3716 -24.3352 -24.3352 -22.0600 -22.0600 -21.9952 -21.9952 -21.6807 -21.6807 -21.6563 -21.6563 -6.3627 -6.3627 -5.9741 -5.9741 -5.6090 -5.6090 -5.4432 -5.4432 5.8679 5.8679 6.0903 6.0903 6.8716 6.8716 7.3061 7.3061 7.4047 7.4047 7.8298 7.8298 7.8413 7.8413 8.1791 8.1791 9.6673 9.6673 9.8913 9.8913 10.2031 10.2031 10.6001 10.6001 12.5278 12.5278 12.5595 12.5595 14.6820 14.6820 14.8696 14.8696 14.9126 14.9126 15.6884 15.6884 17.8751 17.8751 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1161-0.0000 ( 2607 PWs) bands (ev): -48.5907 -48.5907 -48.5790 -48.5790 -24.4006 -24.4006 -24.3054 -24.3054 -22.1114 -22.1114 -21.9423 -21.9423 -21.6988 -21.6988 -21.6353 -21.6353 -6.7490 -6.7490 -6.0605 -6.0605 -5.3068 -5.3068 -5.1668 -5.1668 5.1853 5.1853 5.4900 5.4900 6.0147 6.0147 7.7265 7.7265 7.7565 7.7565 8.1252 8.1252 8.2858 8.2858 9.5404 9.5404 9.7530 9.7530 10.1281 10.1281 10.3580 10.3580 11.0176 11.0176 12.1198 12.1198 12.1552 12.1552 13.7731 13.7731 14.3515 14.3515 14.4517 14.4517 16.4756 16.4756 17.0976 17.0976 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 0.8730 0.8730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1161 0.1153 ( 2607 PWs) bands (ev): -48.5894 -48.5894 -48.5803 -48.5803 -24.3921 -24.3921 -24.3150 -24.3150 -22.0964 -22.0964 -21.9597 -21.9597 -21.6923 -21.6923 -21.6402 -21.6402 -6.6698 -6.6698 -5.9795 -5.9795 -5.5402 -5.5402 -5.1173 -5.1173 5.0333 5.0333 6.0552 6.0552 6.2647 6.2647 7.3795 7.3795 7.6762 7.6762 7.8396 7.8396 8.5320 8.5320 9.5444 9.5444 9.6731 9.6731 9.7409 9.7409 10.3430 10.3430 10.8377 10.8377 11.7525 11.7525 12.5437 12.5437 14.1217 14.1217 14.1952 14.1952 14.8849 14.8849 16.3074 16.3074 17.2283 17.2283 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1161 0.2306 ( 2613 PWs) bands (ev): -48.5866 -48.5866 -48.5832 -48.5832 -24.3691 -24.3691 -24.3396 -24.3396 -22.0561 -22.0561 -22.0040 -22.0040 -21.6751 -21.6751 -21.6548 -21.6548 -6.4356 -6.4356 -6.0970 -6.0970 -5.5464 -5.5464 -5.2675 -5.2675 5.3104 5.3104 5.9840 5.9840 6.9816 6.9816 7.4948 7.4948 7.7200 7.7200 7.8235 7.8235 7.9984 7.9984 8.6979 8.6979 9.7593 9.7593 9.7794 9.7794 10.0927 10.0927 10.3040 10.3040 12.1091 12.1091 12.5282 12.5282 14.4180 14.4180 14.8790 14.8790 14.9858 14.9858 15.7420 15.7420 17.8601 17.8601 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322-0.0000 ( 2620 PWs) bands (ev): -48.5871 -48.5871 -48.5829 -48.5829 -24.3717 -24.3717 -24.3352 -24.3352 -22.0601 -22.0601 -21.9953 -21.9953 -21.6808 -21.6808 -21.6563 -21.6563 -6.3576 -6.3576 -5.9567 -5.9567 -5.6293 -5.6293 -5.4483 -5.4483 5.8786 5.8786 6.0728 6.0728 6.8507 6.8507 7.3335 7.3335 7.3945 7.3945 7.8169 7.8169 7.8388 7.8388 8.1492 8.1492 9.6774 9.6774 9.9059 9.9059 10.2474 10.2474 10.6457 10.6457 12.5228 12.5228 12.5557 12.5557 14.6971 14.6971 14.8537 14.8537 14.9174 14.9174 15.6871 15.6871 17.9713 17.9713 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322 0.1153 ( 2602 PWs) bands (ev): -48.5864 -48.5864 -48.5831 -48.5831 -24.3691 -24.3691 -24.3396 -24.3396 -22.0561 -22.0561 -22.0040 -22.0040 -21.6751 -21.6751 -21.6548 -21.6548 -6.4330 -6.4330 -6.0909 -6.0909 -5.5536 -5.5536 -5.2709 -5.2709 5.3100 5.3100 5.9797 5.9797 6.9824 6.9824 7.5091 7.5091 7.7157 7.7157 7.8191 7.8191 7.9611 7.9611 8.6814 8.6814 9.7678 9.7678 9.8057 9.8057 10.1006 10.1006 10.3525 10.3525 12.1046 12.1046 12.5261 12.5261 14.4137 14.4137 14.8772 14.8772 14.9912 14.9912 15.7423 15.7423 17.9157 17.9157 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2322 0.2306 ( 2606 PWs) bands (ev): -48.5854 -48.5854 -48.5842 -48.5842 -24.3615 -24.3615 -24.3502 -24.3502 -22.0437 -22.0437 -22.0240 -22.0240 -21.6634 -21.6634 -21.6552 -21.6552 -6.4655 -6.4655 -6.3389 -6.3389 -5.3007 -5.3007 -5.1726 -5.1726 5.0402 5.0402 5.3114 5.3114 7.6217 7.6217 7.6487 7.6487 7.7036 7.7036 8.3291 8.3291 8.3723 8.3723 9.0381 9.0381 9.2408 9.2408 9.8293 9.8293 10.0757 10.0757 10.2649 10.2649 11.6968 11.6968 12.0776 12.0776 14.1508 14.1508 14.4281 14.4281 15.4342 15.4342 15.7130 15.7130 18.0440 18.0440 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000-0.0000 ( 2616 PWs) bands (ev): -48.5805 -48.5805 -48.5673 -48.5673 -24.4232 -24.4232 -24.3151 -24.3151 -22.1092 -22.1092 -21.9228 -21.9228 -21.7744 -21.7744 -21.7094 -21.7094 -6.7530 -6.7530 -6.0339 -6.0339 -5.2284 -5.2284 -5.1087 -5.1087 5.1229 5.1229 5.4785 5.4785 5.9072 5.9072 7.2059 7.2059 7.2546 7.2546 8.9928 8.9928 9.1133 9.1133 9.2568 9.2568 9.9180 9.9180 10.0837 10.0837 10.1118 10.1118 11.1004 11.1004 12.0657 12.0657 12.4202 12.4202 13.2191 13.2191 14.0730 14.0730 14.1428 14.1428 16.6753 16.6753 17.0480 17.0480 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.1153 ( 2614 PWs) bands (ev): -48.5792 -48.5792 -48.5685 -48.5685 -24.4132 -24.4132 -24.3255 -24.3255 -22.0916 -22.0916 -21.9394 -21.9394 -21.7705 -21.7705 -21.7165 -21.7165 -6.6178 -6.6178 -5.9657 -5.9657 -5.3590 -5.3590 -5.2329 -5.2329 5.3731 5.3731 5.7115 5.7115 6.1530 6.1530 7.1924 7.1924 7.2308 7.2308 8.7061 8.7061 8.7765 8.7765 9.1402 9.1402 9.3451 9.3451 9.9178 9.9178 10.0135 10.0135 10.9387 10.9387 12.5108 12.5108 12.6390 12.6390 13.5925 13.5925 14.2668 14.2668 14.4152 14.4152 16.4122 16.4122 17.2674 17.2674 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111-0.0000 0.2306 ( 2603 PWs) bands (ev): -48.5757 -48.5757 -48.5717 -48.5717 -24.3872 -24.3872 -24.3521 -24.3521 -22.0454 -22.0454 -21.9851 -21.9851 -21.7563 -21.7563 -21.7348 -21.7348 -6.2557 -6.2557 -5.8532 -5.8532 -5.6693 -5.6693 -5.4785 -5.4785 6.0325 6.0325 6.2732 6.2732 6.6826 6.6826 6.8914 6.8914 7.1237 7.1237 7.9630 7.9630 8.4282 8.4282 8.6159 8.6159 8.9606 8.9606 9.3128 9.3128 10.2800 10.2800 10.6327 10.6327 12.9006 12.9006 12.9277 12.9277 14.3871 14.3871 14.6337 14.6337 15.0054 15.0054 15.6882 15.6882 17.6896 17.6896 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1161-0.0000 ( 2612 PWs) bands (ev): -48.5792 -48.5792 -48.5684 -48.5684 -24.4132 -24.4132 -24.3255 -24.3255 -22.0916 -22.0916 -21.9394 -21.9394 -21.7706 -21.7706 -21.7166 -21.7166 -6.6176 -6.6176 -5.9636 -5.9636 -5.3636 -5.3636 -5.2313 -5.2313 5.3774 5.3774 5.7069 5.7069 6.1456 6.1456 7.1438 7.1438 7.2776 7.2776 8.6714 8.6714 8.7986 8.7986 9.1345 9.1345 9.3612 9.3612 9.8997 9.8997 10.0439 10.0439 10.9705 10.9705 12.5119 12.5119 12.6321 12.6321 13.5953 13.5953 14.2324 14.2324 14.4410 14.4410 16.3862 16.3862 17.3203 17.3203 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1161 0.1153 ( 2606 PWs) bands (ev): -48.5780 -48.5780 -48.5695 -48.5695 -24.4054 -24.4054 -24.3341 -24.3341 -22.0783 -22.0783 -21.9548 -21.9548 -21.7656 -21.7656 -21.7202 -21.7202 -6.5410 -6.5410 -5.8768 -5.8768 -5.5834 -5.5834 -5.1930 -5.1930 5.2657 5.2657 6.2110 6.2110 6.3639 6.3639 6.8787 6.8787 7.2826 7.2826 8.4168 8.4168 8.8280 8.8280 8.9105 8.9105 9.5177 9.5177 9.7257 9.7257 9.9956 9.9956 10.7362 10.7362 12.2413 12.2413 12.9215 12.9215 13.7123 13.7123 14.4589 14.4589 14.7189 14.7189 16.2026 16.2026 17.4145 17.4145 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 0.9983 0.9983 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1161 0.2306 ( 2605 PWs) bands (ev): -48.5752 -48.5752 -48.5722 -48.5722 -24.3847 -24.3847 -24.3562 -24.3562 -22.0426 -22.0426 -21.9941 -21.9941 -21.7508 -21.7508 -21.7325 -21.7325 -6.3189 -6.3189 -5.9935 -5.9935 -5.5849 -5.5849 -5.3271 -5.3271 5.5182 5.5182 6.1528 6.1528 6.8223 6.8223 6.9097 6.9097 7.4722 7.4722 8.1523 8.1523 8.4985 8.4985 8.9734 8.9734 9.0965 9.0965 9.4623 9.4623 9.9587 9.9587 10.3192 10.3192 12.5520 12.5520 12.9053 12.9053 14.1564 14.1564 14.6778 14.6778 15.0344 15.0344 15.6724 15.6724 17.7513 17.7513 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2322-0.0000 ( 2607 PWs) bands (ev): -48.5757 -48.5757 -48.5717 -48.5717 -24.3873 -24.3873 -24.3521 -24.3521 -22.0454 -22.0454 -21.9851 -21.9851 -21.7564 -21.7564 -21.7349 -21.7349 -6.2538 -6.2538 -5.8365 -5.8365 -5.6885 -5.6885 -5.4799 -5.4799 6.0481 6.0481 6.2502 6.2502 6.6934 6.6934 6.8475 6.8475 7.1264 7.1264 7.9094 7.9094 8.4431 8.4431 8.6399 8.6399 8.9860 8.9860 9.3324 9.3324 10.3177 10.3177 10.6720 10.6720 12.8890 12.8890 12.9237 12.9237 14.4015 14.4015 14.6195 14.6195 15.0106 15.0106 15.6742 15.6742 17.7075 17.7075 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2322 0.1153 ( 2610 PWs) bands (ev): -48.5752 -48.5752 -48.5723 -48.5723 -24.3848 -24.3848 -24.3561 -24.3561 -22.0427 -22.0427 -21.9941 -21.9941 -21.7509 -21.7509 -21.7325 -21.7325 -6.3179 -6.3179 -5.9901 -5.9901 -5.5891 -5.5891 -5.3286 -5.3286 5.5185 5.5185 6.1502 6.1502 6.8175 6.8175 6.9075 6.9075 7.4564 7.4564 8.0976 8.0976 8.5301 8.5301 9.0134 9.0134 9.0805 9.0805 9.4639 9.4639 9.9985 9.9985 10.3497 10.3497 12.5409 12.5409 12.8991 12.8991 14.1585 14.1585 14.6855 14.6855 15.0262 15.0262 15.6693 15.6693 17.7537 17.7537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.2322 0.2306 ( 2618 PWs) bands (ev): -48.5745 -48.5745 -48.5732 -48.5732 -24.3775 -24.3775 -24.3661 -24.3661 -22.0326 -22.0326 -22.0139 -22.0139 -21.7393 -21.7393 -21.7317 -21.7317 -6.3424 -6.3424 -6.2247 -6.2247 -5.3589 -5.3589 -5.2459 -5.2459 5.2773 5.2773 5.5207 5.5207 7.0307 7.0307 7.0882 7.0882 7.9285 7.9285 8.4984 8.4984 8.9928 8.9928 9.0209 9.0209 9.4417 9.4417 9.5573 9.5573 9.6463 9.6463 9.6861 9.6861 12.2273 12.2273 12.5456 12.5456 14.0353 14.0353 14.2896 14.2896 15.3252 15.3252 15.5720 15.5720 18.1934 18.1934 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000-0.0000 ( 2632 PWs) bands (ev): -48.5510 -48.5510 -48.5407 -48.5407 -24.4605 -24.4605 -24.3781 -24.3781 -22.0710 -22.0710 -22.0229 -22.0229 -21.8824 -21.8824 -21.8349 -21.8349 -6.3834 -6.3834 -5.7870 -5.7870 -5.4124 -5.4124 -5.3212 -5.3212 5.6383 5.6383 6.1096 6.1096 6.3844 6.3844 6.7124 6.7124 6.7770 6.7770 8.1755 8.1755 8.7606 8.7606 9.3036 9.3036 9.3971 9.3971 9.5186 9.5186 9.6215 9.6215 10.8696 10.8696 12.9852 12.9852 13.1773 13.1773 13.5040 13.5040 14.2011 14.2011 14.2470 14.2470 16.2818 16.2818 17.5849 17.5849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.1153 ( 2616 PWs) bands (ev): -48.5499 -48.5499 -48.5414 -48.5414 -24.4534 -24.4534 -24.3855 -24.3855 -22.0687 -22.0687 -22.0130 -22.0130 -21.8878 -21.8878 -21.8426 -21.8426 -6.2954 -6.2954 -5.7792 -5.7792 -5.4646 -5.4646 -5.3755 -5.3755 5.7608 5.7608 6.0159 6.0159 6.5055 6.5055 6.8183 6.8183 7.0913 7.0913 8.0681 8.0681 8.2141 8.2141 9.1051 9.1051 9.2488 9.2488 9.5684 9.5684 9.7007 9.7007 10.7853 10.7853 13.1506 13.1506 13.3632 13.3632 13.7101 13.7101 14.1424 14.1424 14.5311 14.5311 16.0840 16.0840 17.6442 17.6442 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 0.9986 0.9986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222-0.0000 0.2306 ( 2619 PWs) bands (ev): -48.5473 -48.5473 -48.5441 -48.5441 -24.4362 -24.4362 -24.4035 -24.4035 -22.0640 -22.0640 -21.9964 -21.9964 -21.8963 -21.8963 -21.8576 -21.8576 -6.0711 -6.0711 -5.8373 -5.8373 -5.5535 -5.5535 -5.4705 -5.4705 5.9714 5.9714 6.0020 6.0020 6.8240 6.8240 6.9632 6.9632 7.5703 7.5703 7.5938 7.5938 7.9447 7.9447 8.5873 8.5873 8.9081 8.9081 9.2811 9.2811 10.1206 10.1206 10.5063 10.5063 13.3266 13.3266 13.5644 13.5644 14.2121 14.2121 14.3264 14.3264 15.1012 15.1012 15.5990 15.5990 17.3390 17.3390 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1161-0.0000 ( 2621 PWs) bands (ev): -48.5500 -48.5500 -48.5414 -48.5414 -24.4535 -24.4535 -24.3855 -24.3855 -22.0691 -22.0691 -22.0126 -22.0126 -21.8879 -21.8879 -21.8427 -21.8427 -6.2982 -6.2982 -5.7850 -5.7850 -5.4612 -5.4612 -5.3704 -5.3704 5.7569 5.7569 6.0351 6.0351 6.4810 6.4810 6.7623 6.7623 7.1456 7.1456 8.0721 8.0721 8.2168 8.2168 9.0654 9.0654 9.2437 9.2437 9.5560 9.5560 9.7811 9.7811 10.7966 10.7966 13.1896 13.1896 13.3654 13.3654 13.6587 13.6587 14.1084 14.1084 14.5689 14.5689 16.0637 16.0637 17.6720 17.6721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1161 0.1153 ( 2619 PWs) bands (ev): -48.5490 -48.5490 -48.5424 -48.5424 -24.4478 -24.4478 -24.3918 -24.3918 -22.0671 -22.0671 -22.0095 -22.0095 -21.8897 -21.8897 -21.8465 -21.8465 -6.2327 -6.2327 -5.7898 -5.7898 -5.5145 -5.5145 -5.3818 -5.3818 5.8243 5.8243 6.0158 6.0158 6.4263 6.4263 7.0816 7.0816 7.1706 7.1706 7.7357 7.7357 8.4829 8.4829 8.8700 8.8700 9.2251 9.2251 9.3574 9.3574 9.8534 9.8534 10.6800 10.6800 13.2238 13.2238 13.3037 13.3037 13.6464 13.6464 14.5480 14.5480 14.6487 14.6487 15.8969 15.8969 17.2833 17.2833 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.1161 0.2306 ( 2615 PWs) bands (ev): -48.5468 -48.5468 -48.5444 -48.5444 -24.4337 -24.4337 -24.4069 -24.4069 -22.0621 -22.0621 -22.0077 -22.0077 -21.8875 -21.8875 -21.8566 -21.8566 -6.0665 -6.0665 -5.8800 -5.8800 -5.5347 -5.5347 -5.4443 -5.4443 5.8935 5.8935 5.9901 5.9901 6.6229 6.6229 6.9562 6.9562 7.6245 7.6245 7.7484 7.7484 8.2095 8.2095 8.7511 8.7511 8.9844 8.9844 9.2390 9.2390 9.9739 9.9739 10.3548 10.3548 13.3713 13.3713 13.5644 13.5644 13.7870 13.7870 14.4444 14.4444 15.0295 15.0295 15.4716 15.4716 17.3433 17.3433 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 0.7130 0.7130 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2322-0.0000 ( 2614 PWs) bands (ev): -48.5472 -48.5472 -48.5440 -48.5440 -24.4365 -24.4365 -24.4031 -24.4031 -22.0647 -22.0647 -21.9950 -21.9950 -21.8968 -21.8968 -21.8577 -21.8577 -6.0816 -6.0816 -5.8555 -5.8555 -5.5383 -5.5383 -5.4570 -5.4570 5.9645 5.9645 6.0147 6.0147 6.7817 6.7817 6.9291 6.9291 7.5503 7.5503 7.5831 7.5831 7.9945 7.9945 8.6181 8.6181 8.9103 8.9103 9.2944 9.2944 10.1703 10.1703 10.5331 10.5331 13.3348 13.3348 13.5566 13.5566 14.2037 14.2037 14.3290 14.3290 15.1088 15.1088 15.5549 15.5549 17.3455 17.3455 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2322 0.1153 ( 2619 PWs) bands (ev): -48.5468 -48.5468 -48.5445 -48.5445 -24.4340 -24.4340 -24.4066 -24.4066 -22.0626 -22.0626 -22.0068 -22.0068 -21.8878 -21.8878 -21.8567 -21.8567 -6.0728 -6.0728 -5.8897 -5.8897 -5.5264 -5.5264 -5.4368 -5.4368 5.9010 5.9010 5.9913 5.9913 6.6026 6.6026 6.9309 6.9309 7.5944 7.5944 7.7545 7.7545 8.2206 8.2206 8.7577 8.7577 9.0211 9.0211 9.2583 9.2583 10.0019 10.0019 10.3592 10.3592 13.3615 13.3615 13.5542 13.5542 13.7942 13.7942 14.4674 14.4674 15.0095 15.0095 15.4579 15.4579 17.3392 17.3392 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 0.5939 0.5939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.2322 0.2306 ( 2628 PWs) bands (ev): -48.5462 -48.5462 -48.5453 -48.5453 -24.4271 -24.4271 -24.4150 -24.4150 -22.0551 -22.0551 -22.0282 -22.0282 -21.8721 -21.8721 -21.8581 -21.8581 -6.0369 -6.0369 -5.9675 -5.9675 -5.4778 -5.4778 -5.4322 -5.4322 5.8641 5.8641 5.9051 5.9051 6.4788 6.4788 6.6573 6.6573 8.0738 8.0738 8.2335 8.2335 8.4483 8.4483 8.8032 8.8032 9.0105 9.0105 9.1256 9.1256 9.8123 9.8123 10.0601 10.0601 13.2899 13.2899 13.4775 13.4775 13.8439 13.8439 14.1115 14.1115 15.0172 15.0172 15.2076 15.2076 18.0150 18.0150 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 0.0364 0.0364 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.0000-0.0000 ( 2616 PWs) bands (ev): -48.5163 -48.5163 -48.5104 -48.5104 -24.5177 -24.5177 -24.4684 -24.4684 -22.1950 -22.1950 -22.1619 -22.1619 -21.9097 -21.9097 -21.8176 -21.8176 -5.9300 -5.9300 -5.6456 -5.6456 -5.5715 -5.5715 -5.5110 -5.5110 6.1186 6.1186 6.5170 6.5170 6.6077 6.6077 6.6661 6.6661 7.1414 7.1414 7.4213 7.4213 7.8403 7.8403 8.3975 8.3975 8.4770 8.4770 9.7336 9.7336 9.8034 9.8034 10.1954 10.1954 13.4792 13.4792 14.2820 14.2820 14.4045 14.4045 14.4699 14.4699 14.9140 14.9140 15.6445 15.6445 18.0043 18.0043 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 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 = 0.3333-0.0000 0.1153 ( 2633 PWs) bands (ev): -48.5162 -48.5162 -48.5109 -48.5109 -24.5151 -24.5151 -24.4717 -24.4717 -22.2048 -22.2048 -22.1518 -22.1518 -21.9026 -21.9026 -21.8252 -21.8252 -6.0259 -6.0259 -5.8398 -5.8398 -5.4594 -5.4594 -5.2997 -5.2997 5.9245 5.9245 6.0690 6.0690 6.5256 6.5256 6.9729 6.9729 7.2005 7.2005 7.4098 7.4098 7.9347 7.9347 8.6342 8.6342 8.9607 8.9607 9.5128 9.5128 9.6701 9.6701 10.3183 10.3183 13.1193 13.1193 14.0459 14.0459 14.5622 14.5622 14.6550 14.6550 15.1038 15.1038 15.6118 15.6118 17.8326 17.8326 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 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 = 0.3333-0.0000 0.2306 ( 2623 PWs) bands (ev): -48.5145 -48.5145 -48.5123 -48.5123 -24.5099 -24.5099 -24.4778 -24.4778 -22.2150 -22.2150 -22.1413 -22.1413 -21.8853 -21.8853 -21.8427 -21.8427 -6.0950 -6.0950 -6.0318 -6.0318 -5.2712 -5.2712 -5.1721 -5.1721 5.7669 5.7669 5.7799 5.7799 6.3124 6.3124 6.4765 6.4765 7.6680 7.6680 7.9987 7.9987 8.2278 8.2278 8.7760 8.7760 9.0315 9.0315 9.3080 9.3080 9.8278 9.8278 10.2941 10.2941 12.9034 12.9034 13.3723 13.3723 14.9320 14.9320 15.0192 15.0192 15.4197 15.4197 15.5268 15.5268 17.2293 17.2293 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1161-0.0000 ( 2637 PWs) bands (ev): -48.5163 -48.5163 -48.5109 -48.5109 -24.5152 -24.5152 -24.4716 -24.4716 -22.2056 -22.2056 -22.1510 -22.1510 -21.9027 -21.9027 -21.8252 -21.8252 -6.0348 -6.0348 -5.8508 -5.8508 -5.4483 -5.4483 -5.2904 -5.2904 5.8923 5.8923 6.1161 6.1161 6.5142 6.5142 6.9522 6.9522 7.2153 7.2153 7.3997 7.3997 7.9570 7.9570 8.5777 8.5777 8.9933 8.9933 9.4568 9.4568 9.7346 9.7346 10.3424 10.3424 13.1569 13.1569 14.0405 14.0405 14.5332 14.5332 14.6240 14.6240 15.1502 15.1502 15.5800 15.5800 17.8582 17.8583 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 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 = 0.3333 0.1161 0.1153 ( 2625 PWs) bands (ev): -48.5157 -48.5157 -48.5112 -48.5112 -24.5126 -24.5126 -24.4745 -24.4745 -22.2073 -22.2073 -22.1499 -22.1499 -21.8961 -21.8961 -21.8314 -21.8314 -6.0957 -6.0957 -5.7030 -5.7030 -5.6226 -5.6226 -5.1908 -5.1908 5.7751 5.7751 6.2996 6.2996 6.3866 6.3866 6.5925 6.5925 7.2907 7.2907 7.6547 7.6547 8.3156 8.3156 8.4883 8.4883 8.8545 8.8545 9.5787 9.5787 9.6303 9.6303 10.4066 10.4066 13.0848 13.0848 13.8993 13.8993 14.5879 14.5879 14.6858 14.6858 15.2791 15.2791 15.5495 15.5495 17.1899 17.1899 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.1161 0.2306 ( 2625 PWs) bands (ev): -48.5143 -48.5143 -48.5125 -48.5125 -24.5072 -24.5072 -24.4806 -24.4806 -22.2099 -22.2099 -22.1486 -22.1486 -21.8808 -21.8808 -21.8460 -21.8460 -6.0697 -6.0697 -5.9077 -5.9077 -5.4078 -5.4078 -5.2078 -5.2078 5.7647 5.7647 5.9599 5.9599 6.3952 6.3952 6.6897 6.6897 7.2642 7.2642 7.8966 7.8966 8.2596 8.2596 8.7633 8.7633 8.9436 8.9436 9.2107 9.2107 9.9659 9.9659 10.3590 10.3590 13.1126 13.1126 13.5202 13.5202 14.7890 14.7890 14.8504 14.8504 15.2696 15.2696 15.3618 15.3618 17.2328 17.2328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2322-0.0000 ( 2631 PWs) bands (ev): -48.5146 -48.5146 -48.5124 -48.5124 -24.5105 -24.5105 -24.4771 -24.4771 -22.2164 -22.2164 -22.1396 -22.1396 -21.8858 -21.8858 -21.8426 -21.8426 -6.1114 -6.1114 -6.0487 -6.0487 -5.2548 -5.2548 -5.1541 -5.1541 5.7369 5.7369 5.7974 5.7974 6.3059 6.3059 6.5101 6.5101 7.6356 7.6356 7.9808 7.9808 8.1993 8.1993 8.7550 8.7550 9.0478 9.0478 9.3167 9.3167 9.8910 9.8910 10.3414 10.3414 12.9429 12.9429 13.3892 13.3892 14.8843 14.8843 15.0570 15.0570 15.3582 15.3582 15.4953 15.4953 17.2203 17.2204 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2322 0.1153 ( 2626 PWs) bands (ev): -48.5143 -48.5143 -48.5126 -48.5126 -24.5077 -24.5077 -24.4801 -24.4801 -22.2109 -22.2109 -22.1474 -22.1474 -21.8811 -21.8811 -21.8459 -21.8459 -6.0800 -6.0800 -5.9243 -5.9243 -5.3915 -5.3915 -5.1965 -5.1965 5.7632 5.7632 5.9634 5.9634 6.3973 6.3973 6.6930 6.6930 7.2442 7.2442 7.8625 7.8625 8.2561 8.2561 8.7761 8.7761 8.9550 8.9550 9.2283 9.2283 9.9806 9.9806 10.3822 10.3822 13.1405 13.1405 13.5341 13.5341 14.7205 14.7205 14.9221 14.9221 15.2144 15.2144 15.3512 15.3512 17.2436 17.2436 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.2322 0.2306 ( 2620 PWs) bands (ev): -48.5136 -48.5136 -48.5131 -48.5131 -24.5007 -24.5007 -24.4872 -24.4872 -22.1972 -22.1972 -22.1647 -22.1647 -21.8706 -21.8706 -21.8544 -21.8544 -5.9194 -5.9194 -5.6770 -5.6770 -5.6490 -5.6490 -5.3843 -5.3843 5.9476 5.9476 6.2501 6.2501 6.5017 6.5017 6.6801 6.6801 7.2200 7.2200 7.5520 7.5520 8.0816 8.0816 8.5213 8.5213 8.9763 8.9763 9.2171 9.2171 10.1658 10.1658 10.3523 10.3523 13.5736 13.5736 13.8459 13.8459 14.5280 14.5280 14.7494 14.7494 14.8523 14.8523 14.9698 14.9698 18.0078 18.0078 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 0.0316 0.0316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000-0.0000 ( 2636 PWs) bands (ev): -48.4934 -48.4934 -48.4913 -48.4913 -24.5596 -24.5596 -24.5437 -24.5437 -22.2880 -22.2880 -22.2730 -22.2730 -21.8504 -21.8504 -21.8158 -21.8158 -5.7695 -5.7695 -5.7481 -5.7481 -5.5608 -5.5608 -5.4155 -5.4155 6.2030 6.2030 6.2863 6.2863 6.8133 6.8133 6.8889 6.8889 7.5014 7.5014 7.5278 7.5278 7.5986 7.5986 7.6535 7.6535 8.1180 8.1180 9.1947 9.1947 9.8113 9.8113 9.8364 9.8364 14.0901 14.0901 14.4848 14.4848 14.4938 14.4938 14.8626 14.8626 15.9334 15.9334 16.2074 16.2074 18.0987 18.0987 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 0.0000 0.0000 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 = 0.4444-0.0000 0.1153 ( 2634 PWs) bands (ev): -48.4933 -48.4933 -48.4913 -48.4913 -24.5638 -24.5638 -24.5401 -24.5401 -22.3044 -22.3044 -22.2572 -22.2572 -21.8486 -21.8486 -21.8160 -21.8160 -6.0071 -6.0071 -5.9703 -5.9703 -5.2799 -5.2799 -5.1747 -5.1747 5.9153 5.9153 6.0328 6.0328 6.2599 6.2599 6.5630 6.5630 7.3176 7.3176 7.6699 7.6699 8.3366 8.3366 8.5378 8.5378 8.5748 8.5748 9.4432 9.4432 9.6240 9.6240 9.6550 9.6550 13.4071 13.4071 13.8103 13.8103 14.8698 14.8698 15.1518 15.1518 15.9735 15.9735 16.2865 16.2865 17.8295 17.8295 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 0.3090 0.3090 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444-0.0000 0.2306 ( 2628 PWs) bands (ev): -48.4927 -48.4927 -48.4918 -48.4918 -24.5688 -24.5688 -24.5362 -24.5362 -22.3182 -22.3182 -22.2445 -22.2445 -21.8455 -21.8455 -21.8167 -21.8167 -6.1834 -6.1834 -6.1688 -6.1688 -5.0308 -5.0308 -4.9468 -4.9468 5.6722 5.6722 5.7311 5.7311 5.8028 5.8028 5.9162 5.9162 7.9333 7.9333 8.1110 8.1110 8.7292 8.7292 9.0188 9.0188 9.1577 9.1577 9.2372 9.2372 9.6797 9.6797 10.0000 10.0000 12.6364 12.6364 12.8820 12.8820 15.1509 15.1509 15.2558 15.2558 16.1150 16.1150 16.3149 16.3149 17.2869 17.2869 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1161-0.0000 ( 2634 PWs) bands (ev): -48.4933 -48.4933 -48.4913 -48.4913 -24.5642 -24.5642 -24.5396 -24.5396 -22.3053 -22.3053 -22.2561 -22.2561 -21.8488 -21.8488 -21.8160 -21.8160 -6.0164 -6.0164 -5.9798 -5.9798 -5.2706 -5.2706 -5.1647 -5.1647 5.8829 5.8829 6.0150 6.0150 6.3281 6.3281 6.6252 6.6252 7.2645 7.2645 7.5948 7.5948 8.3078 8.3078 8.5627 8.5627 8.6000 8.6000 9.4250 9.4250 9.6520 9.6520 9.6775 9.6775 13.4516 13.4516 13.8410 13.8410 14.8316 14.8316 15.1150 15.1150 15.9618 15.9618 16.2901 16.2901 17.8376 17.8377 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 0.0448 0.0448 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1161 0.1153 ( 2628 PWs) bands (ev): -48.4931 -48.4931 -48.4914 -48.4914 -24.5649 -24.5649 -24.5392 -24.5392 -22.3081 -22.3081 -22.2538 -22.2538 -21.8472 -21.8472 -21.8173 -21.8173 -6.1841 -6.1841 -5.7786 -5.7786 -5.4688 -5.4688 -4.9769 -4.9769 5.7402 5.7402 5.7979 5.7979 6.5426 6.5426 6.6360 6.6360 6.9904 6.9904 7.5345 7.5345 8.5871 8.5871 8.6868 8.6868 8.9228 8.9228 9.3676 9.3676 9.6584 9.6584 9.8009 9.8009 13.1700 13.1700 13.9178 13.9178 14.3807 14.3807 15.3800 15.3800 15.9943 15.9943 16.3088 16.3088 17.1881 17.1881 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.1161 0.2306 ( 2620 PWs) bands (ev): -48.4926 -48.4926 -48.4917 -48.4917 -24.5659 -24.5659 -24.5387 -24.5387 -22.3120 -22.3120 -22.2505 -22.2505 -21.8440 -21.8440 -21.8200 -21.8200 -6.1819 -6.1819 -5.9946 -5.9946 -5.2213 -5.2213 -4.9748 -4.9748 5.7040 5.7040 5.8338 5.8338 5.9717 5.9717 6.3620 6.3620 7.2571 7.2571 7.8980 7.8980 8.4123 8.4123 8.8947 8.8947 9.1313 9.1313 9.4653 9.4653 9.8740 9.8740 10.1416 10.1416 12.8388 12.8388 13.1878 13.1878 14.7489 14.7489 15.2150 15.2150 16.1048 16.1048 16.2536 16.2536 17.3177 17.3177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2322-0.0000 ( 2625 PWs) bands (ev): -48.4927 -48.4927 -48.4918 -48.4918 -24.5696 -24.5696 -24.5352 -24.5352 -22.3197 -22.3197 -22.2427 -22.2427 -21.8459 -21.8459 -21.8165 -21.8165 -6.1991 -6.1991 -6.1845 -6.1845 -5.0163 -5.0163 -4.9283 -4.9283 5.6220 5.6220 5.6858 5.6858 5.8777 5.8777 5.9900 5.9900 7.8868 7.8868 8.0546 8.0546 8.6704 8.6704 8.9599 8.9599 9.1532 9.1532 9.2500 9.2500 9.7725 9.7725 10.0913 10.0913 12.6904 12.6904 12.9284 12.9284 15.0997 15.0997 15.2114 15.2114 16.0798 16.0798 16.2917 16.2917 17.3248 17.3248 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2322 0.1153 ( 2635 PWs) bands (ev): -48.4927 -48.4927 -48.4919 -48.4919 -24.5666 -24.5666 -24.5381 -24.5381 -22.3132 -22.3132 -22.2492 -22.2492 -21.8444 -21.8444 -21.8199 -21.8199 -6.1915 -6.1915 -6.0093 -6.0093 -5.2068 -5.2068 -4.9641 -4.9641 5.6993 5.6993 5.8079 5.8079 6.0219 6.0219 6.3861 6.3861 7.2198 7.2198 7.8519 7.8519 8.4331 8.4331 8.8822 8.8822 9.1024 9.1024 9.4384 9.4384 9.9242 9.9242 10.1920 10.1920 12.8765 12.8765 13.2288 13.2288 14.7107 14.7107 15.1831 15.1831 16.0869 16.0869 16.2419 16.2419 17.3460 17.3460 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4444 0.2322 0.2306 ( 2618 PWs) bands (ev): -48.4922 -48.4922 -48.4920 -48.4920 -24.5593 -24.5593 -24.5448 -24.5448 -22.2977 -22.2977 -22.2646 -22.2646 -21.8398 -21.8398 -21.8273 -21.8273 -6.0097 -6.0097 -5.8123 -5.8123 -5.4256 -5.4256 -5.1940 -5.1940 5.9344 5.9344 6.2977 6.2977 6.3752 6.3752 6.6752 6.6752 6.9224 6.9224 7.3790 7.3790 7.5396 7.5396 8.3002 8.3002 9.3477 9.3477 9.5058 9.5058 10.2764 10.2764 10.3835 10.3835 13.3203 13.3203 13.8260 13.8260 14.1364 14.1364 14.7486 14.7486 16.0846 16.0846 16.1458 16.1458 18.0230 18.0230 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 0.1240 0.1240 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.7994 ev ! total energy = -409.00341171 Ry Harris-Foulkes estimate = -409.00341171 Ry estimated scf accuracy < 8.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -109.75776161 Ry hartree contribution = 84.82887074 Ry xc contribution = -68.82419720 Ry ewald contribution = -315.25014372 Ry smearing contrib. (-TS) = -0.00017992 Ry convergence has been achieved in 13 iterations Writing output data file MoO2.save init_run : 1.32s CPU 1.40s WALL ( 1 calls) electrons : 57.53s CPU 58.74s WALL ( 1 calls) Called by init_run: wfcinit : 1.18s CPU 1.23s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 49.87s CPU 50.87s WALL ( 13 calls) sum_band : 7.14s CPU 7.26s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.03s WALL ( 14 calls) newd : 0.49s CPU 0.49s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.08s WALL ( 1215 calls) cegterg : 48.54s CPU 49.36s WALL ( 585 calls) Called by sum_band: sum_band:bec : 1.50s CPU 1.44s WALL ( 585 calls) addusdens : 0.23s CPU 0.24s WALL ( 13 calls) Called by *egterg: h_psi : 26.97s CPU 27.57s WALL ( 2485 calls) s_psi : 1.58s CPU 1.56s WALL ( 2485 calls) g_psi : 0.04s CPU 0.06s WALL ( 1855 calls) cdiaghg : 16.88s CPU 17.10s WALL ( 2440 calls) cegterg:over : 1.51s CPU 1.44s WALL ( 1855 calls) cegterg:upda : 0.96s CPU 1.00s WALL ( 1855 calls) cegterg:last : 0.39s CPU 0.41s WALL ( 585 calls) cdiaghg:chol : 0.93s CPU 0.95s WALL ( 2440 calls) cdiaghg:inve : 0.62s CPU 0.62s WALL ( 2440 calls) cdiaghg:para : 1.08s CPU 1.06s WALL ( 4880 calls) Called by h_psi: h_psi:vloc : 23.37s CPU 23.76s WALL ( 2485 calls) h_psi:vnl : 3.56s CPU 3.75s WALL ( 2485 calls) add_vuspsi : 1.84s CPU 1.87s WALL ( 2485 calls) General routines calbec : 2.19s CPU 2.46s WALL ( 3070 calls) fft : 0.07s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.02s WALL ( 108 calls) fftw : 26.31s CPU 26.76s WALL ( 454040 calls) interpolate : 0.03s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 11.10s CPU 11.28s WALL ( 454566 calls) PWSCF : 1m 1.83s CPU 1m 4.59s WALL This run was terminated on: 20:53:29 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=