Program PWSCF v.5.4.0 starts on 10Feb2017 at 15:41:47 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 file F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 128 39 11 6539 1109 171 Max 129 40 12 6542 1146 175 Sum 4627 1431 411 235441 40607 6199 bravais-lattice index = 14 lattice parameter (alat) = 9.4763 a.u. unit-cell volume = 848.8592 (a.u.)^3 number of atoms/cell = 13 number of atomic types = 4 number of electrons = 58.00 number of Kohn-Sham states= 70 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 646.0000 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)= 9.476329 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.040218 celldm(5)= -0.040218 celldm(6)= -0.040218 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.040218 0.999191 0.000000 ) a(3) = ( -0.040218 -0.041869 0.998313 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.040251 0.041974 ) b(2) = ( 0.000000 1.000810 0.041974 ) b(3) = ( 0.000000 0.000000 1.001690 ) 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 H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1105 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. # 4 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) H 1.00 1.00790 H( 1.00) F 7.00 18.99840 F( 1.00) V 13.00 50.94150 V( 1.00) No symmetry found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2003379), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4006758), wk = 0.0160000 k( 4) = ( 0.0000000 0.2001619 0.0083948), wk = 0.0160000 k( 5) = ( 0.0000000 0.2001619 0.2087327), wk = 0.0160000 k( 6) = ( 0.0000000 0.2001619 0.4090706), wk = 0.0160000 k( 7) = ( 0.0000000 0.2001619 -0.3922810), wk = 0.0160000 k( 8) = ( 0.0000000 0.2001619 -0.1919431), wk = 0.0160000 k( 9) = ( 0.0000000 0.4003239 0.0167896), wk = 0.0160000 k( 10) = ( 0.0000000 0.4003239 0.2171276), wk = 0.0160000 k( 11) = ( 0.0000000 0.4003239 0.4174655), wk = 0.0160000 k( 12) = ( 0.0000000 0.4003239 -0.3838862), wk = 0.0160000 k( 13) = ( 0.0000000 0.4003239 -0.1835483), wk = 0.0160000 k( 14) = ( 0.2000000 0.0080501 0.0083948), wk = 0.0160000 k( 15) = ( 0.2000000 0.0080501 0.2087327), wk = 0.0160000 k( 16) = ( 0.2000000 0.0080501 0.4090706), wk = 0.0160000 k( 17) = ( 0.2000000 0.0080501 -0.3922810), wk = 0.0160000 k( 18) = ( 0.2000000 0.0080501 -0.1919431), wk = 0.0160000 k( 19) = ( 0.2000000 0.2082121 0.0167896), wk = 0.0160000 k( 20) = ( 0.2000000 0.2082121 0.2171276), wk = 0.0160000 k( 21) = ( 0.2000000 0.2082121 0.4174655), wk = 0.0160000 k( 22) = ( 0.2000000 0.2082121 -0.3838862), wk = 0.0160000 k( 23) = ( 0.2000000 0.2082121 -0.1835483), wk = 0.0160000 k( 24) = ( 0.2000000 0.4083740 0.0251845), wk = 0.0160000 k( 25) = ( 0.2000000 0.4083740 0.2255224), wk = 0.0160000 k( 26) = ( 0.2000000 0.4083740 0.4258603), wk = 0.0160000 k( 27) = ( 0.2000000 0.4083740 -0.3754913), wk = 0.0160000 k( 28) = ( 0.2000000 0.4083740 -0.1751534), wk = 0.0160000 k( 29) = ( 0.2000000 -0.3922738 -0.0083948), wk = 0.0160000 k( 30) = ( 0.2000000 -0.3922738 0.1919431), wk = 0.0160000 k( 31) = ( 0.2000000 -0.3922738 0.3922810), wk = 0.0160000 k( 32) = ( 0.2000000 -0.3922738 -0.4090706), wk = 0.0160000 k( 33) = ( 0.2000000 -0.3922738 -0.2087327), wk = 0.0160000 k( 34) = ( 0.2000000 -0.1921118 0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.1921118 0.2003379), wk = 0.0160000 k( 36) = ( 0.2000000 -0.1921118 0.4006758), wk = 0.0160000 k( 37) = ( 0.2000000 -0.1921118 -0.4006758), wk = 0.0160000 k( 38) = ( 0.2000000 -0.1921118 -0.2003379), wk = 0.0160000 k( 39) = ( 0.4000000 0.0161002 0.0167896), wk = 0.0160000 k( 40) = ( 0.4000000 0.0161002 0.2171276), wk = 0.0160000 k( 41) = ( 0.4000000 0.0161002 0.4174655), wk = 0.0160000 k( 42) = ( 0.4000000 0.0161002 -0.3838862), wk = 0.0160000 k( 43) = ( 0.4000000 0.0161002 -0.1835483), wk = 0.0160000 k( 44) = ( 0.4000000 0.2162622 0.0251845), wk = 0.0160000 k( 45) = ( 0.4000000 0.2162622 0.2255224), wk = 0.0160000 k( 46) = ( 0.4000000 0.2162622 0.4258603), wk = 0.0160000 k( 47) = ( 0.4000000 0.2162622 -0.3754913), wk = 0.0160000 k( 48) = ( 0.4000000 0.2162622 -0.1751534), wk = 0.0160000 k( 49) = ( 0.4000000 0.4164241 0.0335793), wk = 0.0160000 k( 50) = ( 0.4000000 0.4164241 0.2339172), wk = 0.0160000 k( 51) = ( 0.4000000 0.4164241 0.4342551), wk = 0.0160000 k( 52) = ( 0.4000000 0.4164241 -0.3670965), wk = 0.0160000 k( 53) = ( 0.4000000 0.4164241 -0.1667586), wk = 0.0160000 k( 54) = ( 0.4000000 -0.3842236 0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.3842236 0.2003379), wk = 0.0160000 k( 56) = ( 0.4000000 -0.3842236 0.4006758), wk = 0.0160000 k( 57) = ( 0.4000000 -0.3842236 -0.4006758), wk = 0.0160000 k( 58) = ( 0.4000000 -0.3842236 -0.2003379), wk = 0.0160000 k( 59) = ( 0.4000000 -0.1840617 0.0083948), wk = 0.0160000 k( 60) = ( 0.4000000 -0.1840617 0.2087327), wk = 0.0160000 k( 61) = ( 0.4000000 -0.1840617 0.4090706), wk = 0.0160000 k( 62) = ( 0.4000000 -0.1840617 -0.3922810), wk = 0.0160000 k( 63) = ( 0.4000000 -0.1840617 -0.1919431), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.2000000 -0.4000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 -0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 10) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 11) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0160000 k( 12) = ( 0.0000000 0.4000000 -0.4000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 14) = ( 0.2000000 -0.0000000 0.0000000), wk = 0.0160000 k( 15) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 17) = ( 0.2000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 18) = ( 0.2000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 25) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0160000 k( 27) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 28) = ( 0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 29) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 30) = ( 0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 31) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 32) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 33) = ( 0.2000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 34) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.2000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 38) = ( 0.2000000 -0.2000000 -0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0000000 0.0000000), wk = 0.0160000 k( 40) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.4000000 -0.0000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.4000000 -0.0000000 -0.4000000), wk = 0.0160000 k( 43) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 44) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0160000 k( 45) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 46) = ( 0.4000000 0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 48) = ( 0.4000000 0.2000000 -0.2000000), wk = 0.0160000 k( 49) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0160000 k( 50) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 51) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 52) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 53) = ( 0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 54) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 55) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 56) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 57) = ( 0.4000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 58) = ( 0.4000000 -0.4000000 -0.2000000), wk = 0.0160000 k( 59) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0160000 k( 60) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 61) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 62) = ( 0.4000000 -0.2000000 -0.4000000), wk = 0.0160000 k( 63) = ( 0.4000000 -0.2000000 -0.2000000), wk = 0.0160000 Dense grid: 235441 G-vectors FFT dimensions: ( 80, 80, 80) Smooth grid: 40607 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 302, 70) NL pseudopotentials 0.30 Mb ( 151, 130) Each V/rho on FFT grid 0.29 Mb ( 19200) Each G-vector array 0.05 Mb ( 6542) G-vector shells 0.04 Mb ( 5041) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.29 Mb ( 302, 280) Each subspace H/S matrix 0.07 Mb ( 70, 70) Each matrix 0.28 Mb ( 130, 2, 70) Arrays for rho mixing 2.34 Mb ( 19200, 8) Initial potential from superposition of free atoms starting charge 57.99903, renormalised to 58.00000 Starting wfc are 80 randomized atomic wfcs total cpu time spent up to now is 8.2 secs per-process dynamical memory: 3.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.7 total cpu time spent up to now is 25.7 secs total energy = -392.78924681 Ry Harris-Foulkes estimate = -395.18772642 Ry estimated scf accuracy < 3.36624844 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 3.0 total cpu time spent up to now is 44.8 secs total energy = -391.07062878 Ry Harris-Foulkes estimate = -395.11620910 Ry estimated scf accuracy < 10.78542762 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 4.0 total cpu time spent up to now is 61.6 secs total energy = -393.45533380 Ry Harris-Foulkes estimate = -394.87469012 Ry estimated scf accuracy < 5.48214227 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-03, avg # of iterations = 3.5 total cpu time spent up to now is 75.9 secs total energy = -394.01265185 Ry Harris-Foulkes estimate = -394.08743367 Ry estimated scf accuracy < 0.33314797 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 4.2 total cpu time spent up to now is 94.0 secs total energy = -394.05380952 Ry Harris-Foulkes estimate = -394.07923267 Ry estimated scf accuracy < 0.10480398 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-04, avg # of iterations = 2.2 total cpu time spent up to now is 106.7 secs total energy = -394.05205503 Ry Harris-Foulkes estimate = -394.05901411 Ry estimated scf accuracy < 0.03932882 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 2.0 total cpu time spent up to now is 119.2 secs total energy = -394.05080375 Ry Harris-Foulkes estimate = -394.06334202 Ry estimated scf accuracy < 0.12216317 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.78E-05, avg # of iterations = 1.0 total cpu time spent up to now is 130.8 secs total energy = -394.05460250 Ry Harris-Foulkes estimate = -394.05505670 Ry estimated scf accuracy < 0.00560528 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.66E-06, avg # of iterations = 3.4 total cpu time spent up to now is 147.5 secs total energy = -394.05506392 Ry Harris-Foulkes estimate = -394.05603104 Ry estimated scf accuracy < 0.00557346 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-06, avg # of iterations = 1.0 total cpu time spent up to now is 159.0 secs total energy = -394.05520343 Ry Harris-Foulkes estimate = -394.05541601 Ry estimated scf accuracy < 0.00194972 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 2.1 total cpu time spent up to now is 172.0 secs total energy = -394.05509566 Ry Harris-Foulkes estimate = -394.05538612 Ry estimated scf accuracy < 0.00201047 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-06, avg # of iterations = 1.1 total cpu time spent up to now is 183.7 secs total energy = -394.05500041 Ry Harris-Foulkes estimate = -394.05522982 Ry estimated scf accuracy < 0.00156479 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-06, avg # of iterations = 3.0 total cpu time spent up to now is 200.4 secs total energy = -394.05496323 Ry Harris-Foulkes estimate = -394.05541351 Ry estimated scf accuracy < 0.00150124 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-06, avg # of iterations = 2.9 total cpu time spent up to now is 214.0 secs total energy = -394.05507737 Ry Harris-Foulkes estimate = -394.05509584 Ry estimated scf accuracy < 0.00015058 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 3.4 total cpu time spent up to now is 231.1 secs total energy = -394.05515813 Ry Harris-Foulkes estimate = -394.05517612 Ry estimated scf accuracy < 0.00022588 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 242.7 secs total energy = -394.05515944 Ry Harris-Foulkes estimate = -394.05516847 Ry estimated scf accuracy < 0.00003070 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.29E-08, avg # of iterations = 2.0 total cpu time spent up to now is 255.9 secs total energy = -394.05516026 Ry Harris-Foulkes estimate = -394.05516217 Ry estimated scf accuracy < 0.00001123 Ry iteration # 18 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.94E-08, avg # of iterations = 2.0 total cpu time spent up to now is 269.4 secs total energy = -394.05516156 Ry Harris-Foulkes estimate = -394.05516166 Ry estimated scf accuracy < 0.00000102 Ry iteration # 19 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 3.3 total cpu time spent up to now is 284.7 secs total energy = -394.05516154 Ry Harris-Foulkes estimate = -394.05516190 Ry estimated scf accuracy < 0.00000336 Ry iteration # 20 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-09, avg # of iterations = 1.0 total cpu time spent up to now is 296.3 secs total energy = -394.05516171 Ry Harris-Foulkes estimate = -394.05516173 Ry estimated scf accuracy < 0.00000018 Ry iteration # 21 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 2.6 total cpu time spent up to now is 309.9 secs total energy = -394.05516169 Ry Harris-Foulkes estimate = -394.05516177 Ry estimated scf accuracy < 0.00000103 Ry iteration # 22 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.16E-10, avg # of iterations = 1.1 total cpu time spent up to now is 321.6 secs total energy = -394.05516173 Ry Harris-Foulkes estimate = -394.05516174 Ry estimated scf accuracy < 0.00000016 Ry iteration # 23 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.70E-10, avg # of iterations = 1.0 total cpu time spent up to now is 333.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 5129 PWs) bands (ev): -61.8827 -61.8827 -36.3549 -36.3549 -35.5765 -35.5765 -35.3841 -35.3841 -24.2194 -24.2194 -24.0642 -24.0642 -24.0622 -24.0622 -20.0718 -20.0718 -19.9648 -19.9648 -19.9604 -19.9604 -11.6070 -11.6070 -11.6067 -11.6067 -11.4724 -11.4724 -6.3888 -6.3888 -5.6987 -5.6987 -5.6897 -5.6897 -3.0575 -3.0575 -2.9723 -2.9723 -2.9716 -2.9716 -2.2613 -2.2613 -2.2550 -2.2550 -2.1070 -2.1070 -1.7124 -1.7124 -1.7062 -1.7062 -1.3214 -1.3214 -1.0126 -1.0126 -0.9493 -0.9493 -0.9251 -0.9251 3.8173 3.8173 3.8372 3.8372 3.9056 3.9056 6.1641 6.1641 6.1667 6.1667 6.2226 6.2226 10.7824 10.7824 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 0.6562 0.6562 0.3071 0.3071 0.0029 0.0029 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2003 ( 5079 PWs) bands (ev): -61.8827 -61.8827 -36.3549 -36.3549 -35.5765 -35.5765 -35.3841 -35.3841 -24.2074 -24.2069 -24.0719 -24.0713 -24.0639 -24.0638 -20.0836 -20.0830 -19.9637 -19.9632 -19.9585 -19.9583 -11.6304 -11.6304 -11.5972 -11.5970 -11.4433 -11.4433 -6.3650 -6.3648 -5.7064 -5.7062 -5.6807 -5.6801 -3.1800 -3.1791 -3.0138 -3.0115 -2.8772 -2.8758 -2.2816 -2.2812 -2.1794 -2.1749 -2.1261 -2.1236 -1.7308 -1.7301 -1.6942 -1.6903 -1.3695 -1.3584 -1.0379 -1.0307 -0.9555 -0.9452 -0.9154 -0.9114 3.8172 3.8175 3.8397 3.8407 3.9056 3.9065 6.1452 6.1455 6.1518 6.1524 6.5820 6.5833 10.2202 10.2206 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 0.6570 0.6524 0.2689 0.2552 0.0029 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4007 ( 5064 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1829 -24.1824 -24.0898 -24.0893 -24.0654 -24.0654 -20.1012 -20.1009 -19.9623 -19.9622 -19.9553 -19.9551 -11.6576 -11.6576 -11.5816 -11.5815 -11.4079 -11.4079 -6.3265 -6.3264 -5.7240 -5.7239 -5.6580 -5.6575 -3.2758 -3.2756 -3.0662 -3.0650 -2.8344 -2.8341 -2.3160 -2.3158 -2.1437 -2.1425 -2.0590 -2.0556 -1.7608 -1.7594 -1.6585 -1.6531 -1.4813 -1.4726 -1.0595 -1.0565 -0.9334 -0.9284 -0.8996 -0.8981 3.8107 3.8108 3.8460 3.8467 3.9097 3.9103 6.1155 6.1157 6.1619 6.1621 7.4350 7.4362 8.9570 8.9579 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 0.7565 0.7542 0.1881 0.1806 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2002 0.0084 ( 5079 PWs) bands (ev): -61.8827 -61.8827 -36.3549 -36.3549 -35.5765 -35.5765 -35.3841 -35.3841 -24.2074 -24.2069 -24.0719 -24.0713 -24.0639 -24.0638 -20.0836 -20.0830 -19.9637 -19.9632 -19.9585 -19.9583 -11.6304 -11.6304 -11.5972 -11.5970 -11.4433 -11.4433 -6.3650 -6.3648 -5.7064 -5.7062 -5.6807 -5.6801 -3.1800 -3.1791 -3.0138 -3.0115 -2.8772 -2.8758 -2.2817 -2.2812 -2.1794 -2.1749 -2.1261 -2.1237 -1.7308 -1.7301 -1.6942 -1.6903 -1.3695 -1.3584 -1.0379 -1.0307 -0.9555 -0.9452 -0.9154 -0.9114 3.8172 3.8175 3.8397 3.8407 3.9056 3.9065 6.1452 6.1455 6.1518 6.1524 6.5820 6.5833 10.2202 10.2206 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 0.6571 0.6525 0.2688 0.2551 0.0029 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2002 0.2087 ( 5086 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1972 -24.1966 -24.0734 -24.0733 -24.0693 -24.0689 -20.0863 -20.0858 -19.9726 -19.9725 -19.9558 -19.9553 -11.6144 -11.6143 -11.6103 -11.6102 -11.4309 -11.4309 -6.3462 -6.3460 -5.7070 -5.7063 -5.6732 -5.6730 -3.2801 -3.2790 -2.9574 -2.9535 -2.8808 -2.8805 -2.2480 -2.2472 -2.2033 -2.1998 -2.1134 -2.1113 -1.7724 -1.7676 -1.6685 -1.6673 -1.4254 -1.4168 -1.0374 -1.0279 -0.9422 -0.9304 -0.9165 -0.9138 3.8176 3.8184 3.8425 3.8426 3.9037 3.9040 6.1050 6.1052 6.1767 6.1769 6.9740 6.9746 10.1089 10.1091 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 0.6506 0.6374 0.2301 0.2296 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2002 0.4091 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9771 -19.9743 -19.9513 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1892 -2.1866 -2.0479 -2.0460 -1.7903 -1.7821 -1.6394 -1.6356 -1.4921 -1.4848 -1.0550 -1.0471 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7984 0.7685 0.1632 0.1422 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2002-0.3923 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9739 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5873 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4334 -3.4326 -3.0159 -3.0133 -2.7850 -2.7835 -2.2756 -2.2726 -2.1734 -2.1698 -2.0703 -2.0637 -1.7555 -1.7480 -1.6619 -1.6536 -1.4487 -1.4333 -1.0850 -1.0752 -0.9407 -0.9263 -0.8993 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8214 0.7835 0.1781 0.1316 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2002-0.1919 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5765 -35.3841 -35.3841 -24.1951 -24.1942 -24.0775 -24.0762 -24.0686 -24.0676 -20.0963 -20.0960 -19.9683 -19.9641 -19.9523 -19.9482 -11.6463 -11.6461 -11.5962 -11.5958 -11.4146 -11.4146 -6.3415 -6.3413 -5.7102 -5.7079 -5.6831 -5.6806 -3.3296 -3.3289 -2.9885 -2.9850 -2.8259 -2.8230 -2.2530 -2.2465 -2.1760 -2.1660 -2.1360 -2.1311 -1.7208 -1.7139 -1.6993 -1.6922 -1.3540 -1.3364 -1.0807 -1.0696 -0.9639 -0.9500 -0.9081 -0.8995 3.8144 3.8178 3.8405 3.8448 3.8996 3.9030 6.0840 6.0862 6.1482 6.1504 6.8675 6.8688 10.4072 10.4074 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 0.7020 0.6470 0.2573 0.2013 0.0045 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.0168 ( 5064 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1829 -24.1824 -24.0898 -24.0893 -24.0654 -24.0654 -20.1012 -20.1009 -19.9623 -19.9621 -19.9553 -19.9552 -11.6576 -11.6576 -11.5816 -11.5815 -11.4079 -11.4079 -6.3265 -6.3264 -5.7240 -5.7239 -5.6580 -5.6575 -3.2758 -3.2756 -3.0662 -3.0650 -2.8344 -2.8341 -2.3160 -2.3159 -2.1437 -2.1425 -2.0589 -2.0555 -1.7608 -1.7594 -1.6585 -1.6530 -1.4814 -1.4726 -1.0595 -1.0565 -0.9334 -0.9284 -0.8996 -0.8981 3.8107 3.8108 3.8460 3.8467 3.9097 3.9103 6.1155 6.1157 6.1619 6.1621 7.4350 7.4362 8.9570 8.9579 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 0.7566 0.7544 0.1880 0.1805 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.2171 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9770 -19.9743 -19.9514 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1893 -2.1867 -2.0479 -2.0459 -1.7903 -1.7821 -1.6394 -1.6356 -1.4921 -1.4848 -1.0550 -1.0470 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7985 0.7686 0.1632 0.1422 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003 0.4175 ( 5072 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1562 -24.1557 -24.0894 -24.0892 -24.0843 -24.0839 -20.1085 -20.1083 -19.9880 -19.9880 -19.9441 -19.9439 -11.6170 -11.6170 -11.6159 -11.6159 -11.3754 -11.3754 -6.2850 -6.2849 -5.7358 -5.7355 -5.6391 -5.6391 -3.5528 -3.5522 -3.0274 -3.0256 -2.7169 -2.7166 -2.2446 -2.2435 -2.2364 -2.2343 -2.0321 -2.0291 -1.7738 -1.7661 -1.6267 -1.6254 -1.5213 -1.5158 -1.0463 -1.0413 -0.9227 -0.9209 -0.8967 -0.8953 3.7930 3.7939 3.8569 3.8569 3.8907 3.8913 5.9589 5.9589 6.1973 6.1974 8.5673 8.5675 9.5702 9.5704 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 0.9191 0.9141 0.0944 0.0941 0.0086 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003-0.3839 ( 5056 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1544 -24.1536 -24.0946 -24.0931 -24.0825 -24.0809 -20.1123 -20.1119 -19.9862 -19.9835 -19.9442 -19.9415 -11.6398 -11.6392 -11.5982 -11.5976 -11.3713 -11.3713 -6.2827 -6.2827 -5.7375 -5.7365 -5.6430 -5.6418 -3.5627 -3.5623 -3.0378 -3.0364 -2.7076 -2.7064 -2.2592 -2.2546 -2.2076 -2.2054 -2.0486 -2.0415 -1.7438 -1.7404 -1.6572 -1.6487 -1.4887 -1.4749 -1.0674 -1.0586 -0.9346 -0.9154 -0.8975 -0.8831 3.7908 3.7925 3.8540 3.8602 3.8876 3.8940 5.9505 5.9513 6.1895 6.1901 8.3271 8.3285 9.7915 9.7937 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 0.9306 0.9218 0.1139 0.0753 0.0108 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4003-0.1835 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9738 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5873 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4335 -3.4326 -3.0159 -3.0133 -2.7850 -2.7835 -2.2755 -2.2726 -2.1734 -2.1698 -2.0702 -2.0637 -1.7555 -1.7480 -1.6619 -1.6536 -1.4488 -1.4333 -1.0850 -1.0752 -0.9407 -0.9263 -0.8993 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8215 0.7836 0.1781 0.1316 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0081 0.0084 ( 5079 PWs) bands (ev): -61.8827 -61.8827 -36.3549 -36.3549 -35.5765 -35.5765 -35.3841 -35.3841 -24.2074 -24.2069 -24.0718 -24.0713 -24.0639 -24.0638 -20.0836 -20.0830 -19.9637 -19.9632 -19.9585 -19.9583 -11.6304 -11.6304 -11.5972 -11.5971 -11.4433 -11.4433 -6.3650 -6.3648 -5.7064 -5.7062 -5.6807 -5.6801 -3.1800 -3.1791 -3.0138 -3.0115 -2.8772 -2.8758 -2.2817 -2.2812 -2.1794 -2.1749 -2.1261 -2.1236 -1.7308 -1.7301 -1.6942 -1.6903 -1.3695 -1.3584 -1.0379 -1.0307 -0.9555 -0.9452 -0.9154 -0.9114 3.8172 3.8175 3.8397 3.8407 3.9056 3.9065 6.1452 6.1455 6.1518 6.1524 6.5820 6.5833 10.2202 10.2206 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 0.6571 0.6525 0.2688 0.2551 0.0029 0.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0081 0.2087 ( 5086 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1972 -24.1966 -24.0734 -24.0733 -24.0693 -24.0689 -20.0863 -20.0858 -19.9726 -19.9725 -19.9558 -19.9554 -11.6144 -11.6143 -11.6103 -11.6102 -11.4309 -11.4309 -6.3462 -6.3460 -5.7070 -5.7063 -5.6732 -5.6730 -3.2801 -3.2790 -2.9574 -2.9535 -2.8808 -2.8805 -2.2479 -2.2472 -2.2034 -2.1998 -2.1134 -2.1113 -1.7724 -1.7676 -1.6685 -1.6673 -1.4254 -1.4168 -1.0374 -1.0279 -0.9422 -0.9304 -0.9165 -0.9138 3.8176 3.8184 3.8425 3.8426 3.9037 3.9040 6.1049 6.1052 6.1768 6.1769 6.9740 6.9746 10.1089 10.1091 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 0.6505 0.6373 0.2302 0.2297 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0081 0.4091 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9770 -19.9743 -19.9514 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1892 -2.1867 -2.0479 -2.0460 -1.7903 -1.7821 -1.6394 -1.6356 -1.4921 -1.4848 -1.0550 -1.0471 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7984 0.7685 0.1633 0.1422 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0081-0.3923 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9738 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5873 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4335 -3.4326 -3.0159 -3.0133 -2.7850 -2.7835 -2.2755 -2.2725 -2.1734 -2.1698 -2.0703 -2.0637 -1.7555 -1.7480 -1.6619 -1.6536 -1.4488 -1.4333 -1.0850 -1.0752 -0.9407 -0.9263 -0.8993 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8214 0.7835 0.1781 0.1316 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0081-0.1919 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5765 -35.3841 -35.3841 -24.1951 -24.1942 -24.0775 -24.0761 -24.0686 -24.0676 -20.0963 -20.0960 -19.9683 -19.9642 -19.9523 -19.9482 -11.6463 -11.6461 -11.5962 -11.5959 -11.4146 -11.4146 -6.3415 -6.3413 -5.7102 -5.7079 -5.6831 -5.6806 -3.3296 -3.3289 -2.9885 -2.9850 -2.8259 -2.8230 -2.2530 -2.2465 -2.1760 -2.1660 -2.1360 -2.1311 -1.7208 -1.7139 -1.6993 -1.6922 -1.3540 -1.3365 -1.0807 -1.0696 -0.9639 -0.9499 -0.9081 -0.8995 3.8144 3.8179 3.8405 3.8448 3.8996 3.9030 6.0839 6.0862 6.1483 6.1504 6.8675 6.8688 10.4072 10.4074 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 0.7020 0.6469 0.2574 0.2013 0.0045 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082 0.0168 ( 5086 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1972 -24.1966 -24.0734 -24.0732 -24.0693 -24.0689 -20.0863 -20.0858 -19.9727 -19.9726 -19.9558 -19.9553 -11.6144 -11.6143 -11.6103 -11.6102 -11.4309 -11.4309 -6.3462 -6.3460 -5.7070 -5.7063 -5.6732 -5.6730 -3.2801 -3.2790 -2.9574 -2.9535 -2.8808 -2.8805 -2.2480 -2.2472 -2.2033 -2.1997 -2.1135 -2.1113 -1.7724 -1.7676 -1.6685 -1.6673 -1.4254 -1.4169 -1.0374 -1.0279 -0.9422 -0.9304 -0.9165 -0.9137 3.8176 3.8184 3.8425 3.8426 3.9037 3.9040 6.1050 6.1052 6.1767 6.1768 6.9740 6.9746 10.1089 10.1091 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 0.6507 0.6375 0.2300 0.2296 0.0033 0.0033 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082 0.2171 ( 5073 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1884 -24.1884 -24.0747 -24.0747 -24.0728 -24.0728 -20.0784 -20.0784 -19.9751 -19.9751 -19.9705 -19.9705 -11.6022 -11.6021 -11.6017 -11.6017 -11.4351 -11.4351 -6.3318 -6.3318 -5.6884 -5.6884 -5.6793 -5.6790 -3.2980 -3.2980 -2.9460 -2.9427 -2.9427 -2.9420 -2.2114 -2.2114 -2.1619 -2.1597 -2.1597 -2.1566 -1.7257 -1.7227 -1.7166 -1.7166 -1.5036 -1.5036 -1.0001 -1.0001 -0.9307 -0.9307 -0.9130 -0.9082 3.8229 3.8239 3.8382 3.8382 3.8990 3.8990 6.1688 6.1693 6.1735 6.1735 7.3052 7.3052 10.0643 10.0643 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 0.5582 0.5397 0.2906 0.2906 0.0047 0.0047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082 0.4175 ( 5059 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1677 -24.1677 -24.0882 -24.0882 -24.0751 -24.0751 -20.0926 -20.0916 -19.9751 -19.9741 -19.9699 -19.9699 -11.6255 -11.6254 -11.5873 -11.5872 -11.4028 -11.4028 -6.3012 -6.3010 -5.7069 -5.7068 -5.6604 -5.6601 -3.4727 -3.4721 -2.9766 -2.9759 -2.8364 -2.8353 -2.2526 -2.2526 -2.1818 -2.1780 -2.0707 -2.0700 -1.7323 -1.7286 -1.6816 -1.6760 -1.5355 -1.5286 -1.0265 -1.0158 -0.9261 -0.9146 -0.9040 -0.8998 3.8145 3.8153 3.8406 3.8428 3.8905 3.8931 6.1072 6.1073 6.1577 6.1583 8.0990 8.0992 9.2557 9.2569 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 0.7003 0.6889 0.2561 0.2267 0.0087 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082-0.3839 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0925 -24.0916 -24.0753 -24.0753 -20.1061 -20.1053 -19.9719 -19.9717 -19.9576 -19.9570 -11.6467 -11.6466 -11.5866 -11.5865 -11.3845 -11.3844 -6.2953 -6.2952 -5.7108 -5.7108 -5.6707 -5.6703 -3.5441 -3.5436 -2.9471 -2.9453 -2.7989 -2.7973 -2.2456 -2.2428 -2.1774 -2.1736 -2.0941 -2.0900 -1.7256 -1.7177 -1.6808 -1.6759 -1.4416 -1.4253 -1.0946 -1.0798 -0.9303 -0.9201 -0.8931 -0.8867 3.8144 3.8149 3.8371 3.8414 3.8884 3.8930 6.0726 6.0730 6.1062 6.1069 7.8788 7.8801 9.6256 9.6256 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 0.7022 0.6947 0.3079 0.2457 0.0101 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2082-0.1835 ( 5074 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1850 -24.1840 -24.0788 -24.0777 -24.0740 -24.0738 -20.1013 -20.1012 -19.9717 -19.9717 -19.9480 -19.9480 -11.6420 -11.6419 -11.6008 -11.6006 -11.3994 -11.3994 -6.3234 -6.3233 -5.7018 -5.7006 -5.6884 -5.6881 -3.4571 -3.4570 -2.8888 -2.8863 -2.8378 -2.8347 -2.2228 -2.2174 -2.2003 -2.1965 -2.1295 -2.1261 -1.7791 -1.7727 -1.6441 -1.6420 -1.3562 -1.3390 -1.1023 -1.0879 -0.9582 -0.9477 -0.9050 -0.8959 3.8224 3.8227 3.8367 3.8388 3.8940 3.8964 6.0610 6.0618 6.1148 6.1154 7.2120 7.2129 10.4001 10.4003 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 0.5681 0.5614 0.3150 0.2819 0.0067 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4084 0.0252 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9771 -19.9744 -19.9513 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1893 -2.1867 -2.0479 -2.0459 -1.7903 -1.7822 -1.6393 -1.6356 -1.4921 -1.4849 -1.0550 -1.0470 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7985 0.7687 0.1631 0.1421 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4084 0.2255 ( 5059 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1677 -24.1677 -24.0882 -24.0882 -24.0751 -24.0751 -20.0926 -20.0916 -19.9751 -19.9741 -19.9699 -19.9699 -11.6255 -11.6254 -11.5873 -11.5872 -11.4028 -11.4028 -6.3012 -6.3010 -5.7069 -5.7068 -5.6604 -5.6601 -3.4727 -3.4721 -2.9766 -2.9759 -2.8364 -2.8353 -2.2525 -2.2525 -2.1819 -2.1781 -2.0706 -2.0699 -1.7323 -1.7286 -1.6816 -1.6760 -1.5355 -1.5286 -1.0264 -1.0158 -0.9261 -0.9146 -0.9040 -0.8998 3.8145 3.8153 3.8406 3.8428 3.8905 3.8931 6.1072 6.1073 6.1577 6.1583 8.0990 8.0992 9.2557 9.2569 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 0.7004 0.6891 0.2560 0.2265 0.0087 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4084 0.4259 ( 5081 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1513 -24.1512 -24.0900 -24.0900 -24.0850 -24.0850 -20.0956 -20.0946 -19.9889 -19.9888 -19.9661 -19.9653 -11.6093 -11.6092 -11.6000 -11.6000 -11.3830 -11.3829 -6.2790 -6.2788 -5.7122 -5.7122 -5.6536 -5.6534 -3.6526 -3.6523 -2.9390 -2.9382 -2.7645 -2.7626 -2.2711 -2.2698 -2.1825 -2.1818 -2.0651 -2.0637 -1.7230 -1.7218 -1.6588 -1.6574 -1.5295 -1.5226 -1.0157 -1.0053 -0.9277 -0.9228 -0.8982 -0.8893 3.8045 3.8057 3.8422 3.8425 3.8779 3.8788 6.0229 6.0230 6.1550 6.1554 8.7451 8.7451 9.7776 9.7777 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 0.8301 0.8170 0.2344 0.2307 0.0217 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4084-0.3755 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0947 -24.0932 -24.0853 -24.0840 -20.1078 -20.1066 -19.9867 -19.9841 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1898 -2.1861 -2.0767 -2.0716 -1.7645 -1.7538 -1.6388 -1.6344 -1.4469 -1.4330 -1.0729 -1.0570 -0.9331 -0.9228 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8441 3.8754 3.8800 5.9758 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8434 0.8271 0.2720 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4084-0.1752 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0901 -24.0776 -24.0762 -20.1101 -20.1096 -19.9806 -19.9772 -19.9472 -19.9438 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7760 -2.2621 -2.2576 -2.2057 -2.2020 -2.0695 -2.0652 -1.8185 -1.8072 -1.6127 -1.6078 -1.4094 -1.3957 -1.0997 -1.0851 -0.9455 -0.9378 -0.8948 -0.8843 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1208 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7445 0.6911 0.2372 0.2062 0.0107 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3923-0.0084 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9739 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5873 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4334 -3.4326 -3.0159 -3.0133 -2.7850 -2.7835 -2.2756 -2.2726 -2.1734 -2.1698 -2.0702 -2.0636 -1.7555 -1.7480 -1.6619 -1.6536 -1.4488 -1.4333 -1.0850 -1.0752 -0.9407 -0.9264 -0.8993 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8215 0.7837 0.1780 0.1315 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3923 0.1919 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0925 -24.0916 -24.0753 -24.0753 -20.1061 -20.1053 -19.9718 -19.9717 -19.9577 -19.9570 -11.6467 -11.6466 -11.5866 -11.5865 -11.3845 -11.3844 -6.2953 -6.2952 -5.7108 -5.7108 -5.6707 -5.6703 -3.5441 -3.5436 -2.9471 -2.9453 -2.7989 -2.7973 -2.2456 -2.2428 -2.1775 -2.1737 -2.0941 -2.0899 -1.7256 -1.7176 -1.6809 -1.6759 -1.4417 -1.4253 -1.0946 -1.0798 -0.9303 -0.9202 -0.8931 -0.8867 3.8144 3.8149 3.8371 3.8414 3.8884 3.8930 6.0726 6.0730 6.1061 6.1069 7.8788 7.8801 9.6256 9.6256 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 0.7023 0.6948 0.3077 0.2456 0.0101 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3923 0.3923 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0947 -24.0932 -24.0853 -24.0840 -20.1078 -20.1066 -19.9867 -19.9840 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1897 -2.1860 -2.0768 -2.0716 -1.7645 -1.7537 -1.6389 -1.6345 -1.4469 -1.4330 -1.0729 -1.0570 -0.9332 -0.9229 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8441 3.8754 3.8800 5.9758 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8434 0.8271 0.2720 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3923-0.4091 ( 5052 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1484 -24.1474 -24.0907 -24.0901 -24.0883 -24.0880 -20.1104 -20.1094 -19.9879 -19.9878 -19.9503 -19.9495 -11.6211 -11.6210 -11.6086 -11.6084 -11.3644 -11.3643 -6.2743 -6.2739 -5.7218 -5.7214 -5.6576 -5.6575 -3.7273 -3.7272 -2.8673 -2.8655 -2.7184 -2.7161 -2.2712 -2.2654 -2.2136 -2.2121 -2.0670 -2.0628 -1.7994 -1.7865 -1.6169 -1.6161 -1.4271 -1.4136 -1.0810 -1.0644 -0.9366 -0.9328 -0.8852 -0.8725 3.8057 3.8057 3.8410 3.8413 3.8771 3.8773 5.9483 5.9484 6.1161 6.1167 8.7110 8.7114 9.9134 9.9145 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 0.8173 0.8172 0.2500 0.2463 0.0230 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3923-0.2087 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0901 -24.0776 -24.0762 -20.1101 -20.1096 -19.9805 -19.9772 -19.9472 -19.9438 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7760 -2.2622 -2.2576 -2.2057 -2.2020 -2.0695 -2.0652 -1.8185 -1.8072 -1.6127 -1.6078 -1.4094 -1.3956 -1.0997 -1.0851 -0.9456 -0.9378 -0.8948 -0.8843 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1208 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7445 0.6911 0.2372 0.2062 0.0107 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1921 0.0000 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5765 -35.3841 -35.3841 -24.1951 -24.1942 -24.0775 -24.0761 -24.0686 -24.0676 -20.0963 -20.0960 -19.9683 -19.9641 -19.9523 -19.9482 -11.6463 -11.6461 -11.5962 -11.5959 -11.4146 -11.4146 -6.3415 -6.3413 -5.7102 -5.7079 -5.6831 -5.6806 -3.3296 -3.3289 -2.9885 -2.9850 -2.8259 -2.8230 -2.2530 -2.2466 -2.1759 -2.1659 -2.1360 -2.1311 -1.7208 -1.7139 -1.6993 -1.6922 -1.3540 -1.3364 -1.0807 -1.0696 -0.9639 -0.9500 -0.9081 -0.8995 3.8144 3.8178 3.8405 3.8448 3.8996 3.9030 6.0840 6.0862 6.1482 6.1504 6.8675 6.8688 10.4072 10.4074 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 0.7021 0.6471 0.2573 0.2012 0.0045 0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1921 0.2003 ( 5074 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1850 -24.1840 -24.0788 -24.0777 -24.0740 -24.0738 -20.1013 -20.1012 -19.9716 -19.9716 -19.9481 -19.9481 -11.6420 -11.6419 -11.6008 -11.6006 -11.3994 -11.3994 -6.3234 -6.3233 -5.7018 -5.7005 -5.6884 -5.6881 -3.4571 -3.4570 -2.8888 -2.8864 -2.8378 -2.8347 -2.2229 -2.2175 -2.2002 -2.1964 -2.1295 -2.1261 -1.7791 -1.7727 -1.6441 -1.6420 -1.3561 -1.3390 -1.1023 -1.0879 -0.9582 -0.9477 -0.9050 -0.8959 3.8224 3.8227 3.8367 3.8388 3.8940 3.8964 6.0610 6.0617 6.1149 6.1154 7.2120 7.2129 10.4001 10.4003 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 0.5681 0.5613 0.3150 0.2819 0.0067 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1921 0.4007 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0901 -24.0776 -24.0762 -20.1102 -20.1096 -19.9805 -19.9771 -19.9473 -19.9439 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7761 -2.2622 -2.2577 -2.2056 -2.2019 -2.0695 -2.0653 -1.8185 -1.8072 -1.6128 -1.6078 -1.4094 -1.3956 -1.0997 -1.0851 -0.9456 -0.9378 -0.8948 -0.8842 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1209 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7443 0.6908 0.2374 0.2063 0.0108 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1921-0.4007 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0901 -24.0776 -24.0762 -20.1102 -20.1096 -19.9805 -19.9771 -19.9473 -19.9439 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7761 -2.2622 -2.2576 -2.2056 -2.2019 -2.0695 -2.0653 -1.8185 -1.8072 -1.6128 -1.6078 -1.4094 -1.3956 -1.0997 -1.0851 -0.9456 -0.9378 -0.8948 -0.8842 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1209 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7444 0.6908 0.2374 0.2063 0.0108 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1921-0.2003 ( 5074 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1850 -24.1840 -24.0788 -24.0777 -24.0740 -24.0738 -20.1013 -20.1012 -19.9716 -19.9716 -19.9480 -19.9480 -11.6420 -11.6419 -11.6009 -11.6007 -11.3994 -11.3994 -6.3234 -6.3233 -5.7018 -5.7005 -5.6884 -5.6881 -3.4571 -3.4570 -2.8888 -2.8864 -2.8378 -2.8347 -2.2229 -2.2175 -2.2002 -2.1965 -2.1295 -2.1261 -1.7791 -1.7727 -1.6441 -1.6420 -1.3562 -1.3390 -1.1023 -1.0879 -0.9582 -0.9477 -0.9050 -0.8959 3.8224 3.8227 3.8367 3.8388 3.8940 3.8964 6.0610 6.0618 6.1148 6.1154 7.2120 7.2129 10.4001 10.4003 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 0.5681 0.5614 0.3150 0.2819 0.0067 0.0057 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0161 0.0168 ( 5064 PWs) bands (ev): -61.8827 -61.8827 -36.3550 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1829 -24.1824 -24.0898 -24.0893 -24.0654 -24.0654 -20.1012 -20.1009 -19.9623 -19.9621 -19.9553 -19.9551 -11.6576 -11.6576 -11.5816 -11.5815 -11.4079 -11.4079 -6.3265 -6.3264 -5.7240 -5.7239 -5.6580 -5.6575 -3.2757 -3.2756 -3.0662 -3.0650 -2.8344 -2.8341 -2.3160 -2.3159 -2.1437 -2.1425 -2.0589 -2.0555 -1.7608 -1.7594 -1.6585 -1.6531 -1.4814 -1.4726 -1.0595 -1.0565 -0.9334 -0.9284 -0.8996 -0.8981 3.8107 3.8108 3.8460 3.8467 3.9097 3.9103 6.1155 6.1157 6.1619 6.1621 7.4350 7.4362 8.9570 8.9579 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 0.7566 0.7543 0.1880 0.1805 0.0021 0.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0161 0.2171 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9770 -19.9743 -19.9514 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1893 -2.1867 -2.0479 -2.0459 -1.7903 -1.7821 -1.6394 -1.6356 -1.4921 -1.4848 -1.0550 -1.0470 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7984 0.7686 0.1632 0.1422 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0161 0.4175 ( 5072 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1562 -24.1557 -24.0894 -24.0892 -24.0844 -24.0839 -20.1085 -20.1083 -19.9880 -19.9880 -19.9442 -19.9439 -11.6170 -11.6170 -11.6160 -11.6159 -11.3754 -11.3754 -6.2849 -6.2849 -5.7358 -5.7355 -5.6391 -5.6391 -3.5528 -3.5522 -3.0274 -3.0256 -2.7169 -2.7166 -2.2445 -2.2435 -2.2365 -2.2343 -2.0321 -2.0291 -1.7738 -1.7661 -1.6267 -1.6255 -1.5212 -1.5158 -1.0463 -1.0413 -0.9227 -0.9210 -0.8967 -0.8953 3.7930 3.7939 3.8569 3.8569 3.8907 3.8913 5.9589 5.9589 6.1973 6.1974 8.5673 8.5675 9.5702 9.5704 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 0.9191 0.9140 0.0944 0.0942 0.0086 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0161-0.3839 ( 5056 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1544 -24.1536 -24.0946 -24.0931 -24.0825 -24.0809 -20.1123 -20.1119 -19.9862 -19.9835 -19.9442 -19.9415 -11.6398 -11.6392 -11.5982 -11.5976 -11.3713 -11.3713 -6.2827 -6.2827 -5.7375 -5.7365 -5.6430 -5.6418 -3.5627 -3.5623 -3.0378 -3.0364 -2.7076 -2.7064 -2.2592 -2.2546 -2.2077 -2.2054 -2.0486 -2.0415 -1.7438 -1.7404 -1.6572 -1.6487 -1.4887 -1.4749 -1.0674 -1.0586 -0.9346 -0.9154 -0.8975 -0.8831 3.7908 3.7925 3.8540 3.8602 3.8876 3.8940 5.9505 5.9513 6.1895 6.1901 8.3271 8.3285 9.7915 9.7937 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 0.9306 0.9218 0.1140 0.0753 0.0108 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.0161-0.1835 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9738 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5874 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4335 -3.4326 -3.0159 -3.0133 -2.7850 -2.7835 -2.2755 -2.2725 -2.1734 -2.1698 -2.0703 -2.0637 -1.7555 -1.7480 -1.6619 -1.6536 -1.4488 -1.4333 -1.0850 -1.0752 -0.9407 -0.9263 -0.8994 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8214 0.7836 0.1781 0.1316 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2163 0.0252 ( 5065 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1746 -24.1740 -24.0890 -24.0884 -24.0717 -24.0710 -20.1018 -20.1013 -19.9771 -19.9744 -19.9513 -19.9486 -11.6417 -11.6414 -11.5924 -11.5921 -11.3981 -11.3981 -6.3116 -6.3114 -5.7239 -5.7229 -5.6544 -5.6534 -3.4108 -3.4097 -3.0010 -2.9981 -2.8051 -2.8046 -2.2813 -2.2794 -2.1892 -2.1867 -2.0479 -2.0459 -1.7903 -1.7821 -1.6394 -1.6356 -1.4921 -1.4848 -1.0550 -1.0470 -0.9310 -0.9187 -0.9082 -0.8995 3.8074 3.8098 3.8483 3.8505 3.9004 3.9023 6.0542 6.0550 6.1777 6.1784 7.8187 7.8193 9.0844 9.0854 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 0.7985 0.7687 0.1632 0.1421 0.0042 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2163 0.2255 ( 5059 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1677 -24.1677 -24.0882 -24.0882 -24.0751 -24.0751 -20.0926 -20.0916 -19.9751 -19.9741 -19.9699 -19.9699 -11.6255 -11.6254 -11.5873 -11.5872 -11.4028 -11.4028 -6.3012 -6.3010 -5.7069 -5.7068 -5.6603 -5.6601 -3.4727 -3.4721 -2.9766 -2.9759 -2.8364 -2.8353 -2.2526 -2.2525 -2.1819 -2.1781 -2.0707 -2.0700 -1.7323 -1.7286 -1.6816 -1.6760 -1.5355 -1.5286 -1.0264 -1.0158 -0.9261 -0.9146 -0.9040 -0.8998 3.8145 3.8153 3.8406 3.8428 3.8905 3.8931 6.1072 6.1073 6.1577 6.1583 8.0990 8.0992 9.2557 9.2569 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 0.7004 0.6890 0.2560 0.2266 0.0087 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2163 0.4259 ( 5081 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1513 -24.1512 -24.0900 -24.0900 -24.0850 -24.0850 -20.0956 -20.0946 -19.9889 -19.9887 -19.9661 -19.9653 -11.6093 -11.6092 -11.6000 -11.6000 -11.3830 -11.3829 -6.2790 -6.2788 -5.7122 -5.7122 -5.6536 -5.6534 -3.6526 -3.6523 -2.9390 -2.9382 -2.7645 -2.7626 -2.2711 -2.2698 -2.1824 -2.1817 -2.0651 -2.0637 -1.7229 -1.7218 -1.6588 -1.6574 -1.5295 -1.5225 -1.0156 -1.0053 -0.9277 -0.9228 -0.8982 -0.8893 3.8045 3.8057 3.8422 3.8425 3.8779 3.8788 6.0229 6.0230 6.1550 6.1554 8.7451 8.7451 9.7776 9.7777 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 0.8301 0.8170 0.2344 0.2307 0.0217 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2163-0.3755 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0946 -24.0932 -24.0853 -24.0840 -20.1078 -20.1066 -19.9867 -19.9841 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1897 -2.1860 -2.0768 -2.0716 -1.7645 -1.7538 -1.6389 -1.6345 -1.4469 -1.4330 -1.0729 -1.0570 -0.9332 -0.9228 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8441 3.8754 3.8800 5.9758 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8434 0.8271 0.2720 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2163-0.1752 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0900 -24.0776 -24.0762 -20.1101 -20.1096 -19.9805 -19.9772 -19.9472 -19.9438 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7760 -2.2622 -2.2576 -2.2057 -2.2019 -2.0695 -2.0653 -1.8185 -1.8072 -1.6127 -1.6078 -1.4094 -1.3956 -1.0997 -1.0851 -0.9455 -0.9378 -0.8948 -0.8843 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1208 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7445 0.6910 0.2373 0.2062 0.0107 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4164 0.0336 ( 5072 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1562 -24.1557 -24.0894 -24.0892 -24.0844 -24.0840 -20.1085 -20.1083 -19.9881 -19.9880 -19.9441 -19.9439 -11.6170 -11.6170 -11.6160 -11.6159 -11.3754 -11.3754 -6.2850 -6.2849 -5.7358 -5.7355 -5.6391 -5.6391 -3.5528 -3.5522 -3.0274 -3.0256 -2.7169 -2.7166 -2.2446 -2.2435 -2.2364 -2.2343 -2.0321 -2.0291 -1.7738 -1.7661 -1.6267 -1.6254 -1.5213 -1.5158 -1.0463 -1.0413 -0.9226 -0.9209 -0.8967 -0.8954 3.7930 3.7939 3.8569 3.8569 3.8907 3.8913 5.9589 5.9589 6.1973 6.1974 8.5673 8.5675 9.5702 9.5704 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 0.9191 0.9141 0.0944 0.0941 0.0086 0.0082 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4164 0.2339 ( 5081 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1513 -24.1512 -24.0900 -24.0900 -24.0850 -24.0850 -20.0955 -20.0946 -19.9889 -19.9888 -19.9661 -19.9652 -11.6093 -11.6092 -11.6000 -11.6000 -11.3830 -11.3829 -6.2790 -6.2788 -5.7122 -5.7122 -5.6536 -5.6534 -3.6526 -3.6523 -2.9390 -2.9382 -2.7645 -2.7626 -2.2711 -2.2698 -2.1825 -2.1818 -2.0651 -2.0637 -1.7230 -1.7218 -1.6588 -1.6574 -1.5295 -1.5226 -1.0157 -1.0053 -0.9277 -0.9227 -0.8982 -0.8894 3.8045 3.8057 3.8422 3.8425 3.8779 3.8788 6.0229 6.0230 6.1550 6.1554 8.7451 8.7451 9.7777 9.7777 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 0.8302 0.8171 0.2343 0.2306 0.0217 0.0204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4164 0.4343 ( 5085 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1394 -24.1394 -24.0919 -24.0919 -24.0902 -24.0902 -20.0848 -20.0848 -19.9914 -19.9914 -19.9864 -19.9864 -11.5966 -11.5965 -11.5959 -11.5959 -11.3753 -11.3753 -6.2652 -6.2652 -5.6857 -5.6857 -5.6768 -5.6765 -3.8326 -3.8326 -2.7865 -2.7853 -2.7826 -2.7826 -2.3169 -2.3169 -2.1268 -2.1268 -2.1240 -2.1218 -1.6762 -1.6713 -1.6713 -1.6706 -1.5036 -1.5036 -0.9768 -0.9768 -0.9164 -0.9164 -0.9066 -0.9040 3.8131 3.8131 3.8223 3.8229 3.8607 3.8607 6.0508 6.0511 6.0563 6.0563 9.1991 9.1991 10.3441 10.3442 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 0.7224 0.7224 0.5698 0.5590 0.0728 0.0728 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4164-0.3671 ( 5066 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1368 -24.1360 -24.0946 -24.0938 -24.0910 -24.0908 -20.0977 -20.0963 -19.9890 -19.9887 -19.9759 -19.9749 -11.6094 -11.6093 -11.5958 -11.5957 -11.3637 -11.3637 -6.2622 -6.2619 -5.6905 -5.6902 -5.6807 -5.6806 -3.8655 -3.8654 -2.7607 -2.7595 -2.7534 -2.7527 -2.3178 -2.3134 -2.1416 -2.1390 -2.1271 -2.1239 -1.7321 -1.7188 -1.6480 -1.6462 -1.4350 -1.4216 -1.0383 -1.0202 -0.9220 -0.9162 -0.8896 -0.8775 3.8110 3.8126 3.8224 3.8227 3.8595 3.8609 6.0074 6.0075 6.0312 6.0317 9.1239 9.1244 10.3421 10.3428 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 0.7520 0.7296 0.5677 0.5618 0.0791 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4164-0.1668 ( 5052 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1484 -24.1474 -24.0907 -24.0901 -24.0883 -24.0880 -20.1104 -20.1094 -19.9880 -19.9879 -19.9502 -19.9495 -11.6211 -11.6210 -11.6086 -11.6084 -11.3644 -11.3643 -6.2743 -6.2739 -5.7218 -5.7214 -5.6575 -5.6575 -3.7272 -3.7272 -2.8674 -2.8655 -2.7184 -2.7161 -2.2712 -2.2654 -2.2136 -2.2121 -2.0670 -2.0628 -1.7994 -1.7865 -1.6169 -1.6161 -1.4272 -1.4136 -1.0810 -1.0644 -0.9366 -0.9327 -0.8852 -0.8726 3.8057 3.8057 3.8410 3.8413 3.8771 3.8773 5.9483 5.9484 6.1161 6.1167 8.7110 8.7114 9.9138 9.9144 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 0.8174 0.8172 0.2500 0.2463 0.0230 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3842 0.0000 ( 5056 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1544 -24.1536 -24.0946 -24.0931 -24.0825 -24.0809 -20.1123 -20.1119 -19.9863 -19.9836 -19.9442 -19.9415 -11.6398 -11.6392 -11.5982 -11.5976 -11.3713 -11.3713 -6.2827 -6.2827 -5.7376 -5.7365 -5.6430 -5.6418 -3.5626 -3.5623 -3.0378 -3.0365 -2.7076 -2.7064 -2.2592 -2.2546 -2.2076 -2.2054 -2.0485 -2.0415 -1.7438 -1.7404 -1.6572 -1.6487 -1.4887 -1.4749 -1.0674 -1.0586 -0.9346 -0.9154 -0.8975 -0.8831 3.7908 3.7925 3.8540 3.8602 3.8876 3.8940 5.9505 5.9513 6.1895 6.1901 8.3271 8.3285 9.7915 9.7937 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 0.9307 0.9219 0.1139 0.0753 0.0108 0.0068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3842 0.2003 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0946 -24.0932 -24.0853 -24.0840 -20.1078 -20.1066 -19.9867 -19.9841 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1898 -2.1861 -2.0767 -2.0716 -1.7645 -1.7538 -1.6389 -1.6344 -1.4469 -1.4330 -1.0729 -1.0570 -0.9331 -0.9228 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8442 3.8754 3.8800 5.9759 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8435 0.8272 0.2719 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3842 0.4007 ( 5066 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1368 -24.1360 -24.0946 -24.0938 -24.0910 -24.0908 -20.0978 -20.0963 -19.9890 -19.9886 -19.9760 -19.9750 -11.6094 -11.6093 -11.5958 -11.5957 -11.3637 -11.3637 -6.2622 -6.2619 -5.6905 -5.6902 -5.6807 -5.6806 -3.8655 -3.8654 -2.7607 -2.7595 -2.7534 -2.7527 -2.3178 -2.3134 -2.1415 -2.1389 -2.1271 -2.1240 -1.7321 -1.7187 -1.6480 -1.6463 -1.4350 -1.4215 -1.0383 -1.0201 -0.9220 -0.9163 -0.8896 -0.8774 3.8110 3.8126 3.8224 3.8227 3.8595 3.8609 6.0074 6.0075 6.0312 6.0317 9.1239 9.1244 10.3422 10.3428 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 0.7520 0.7296 0.5676 0.5619 0.0791 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3842-0.4007 ( 5066 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3552 -35.5768 -35.5768 -35.3842 -35.3842 -24.1368 -24.1360 -24.0946 -24.0938 -24.0910 -24.0909 -20.0978 -20.0963 -19.9890 -19.9887 -19.9760 -19.9749 -11.6094 -11.6093 -11.5958 -11.5958 -11.3637 -11.3637 -6.2622 -6.2619 -5.6905 -5.6902 -5.6807 -5.6806 -3.8655 -3.8654 -2.7607 -2.7595 -2.7534 -2.7527 -2.3178 -2.3134 -2.1416 -2.1390 -2.1271 -2.1240 -1.7321 -1.7188 -1.6480 -1.6462 -1.4350 -1.4215 -1.0383 -1.0201 -0.9220 -0.9163 -0.8896 -0.8775 3.8110 3.8126 3.8224 3.8227 3.8595 3.8609 6.0074 6.0075 6.0312 6.0317 9.1239 9.1244 10.3421 10.3428 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 0.7520 0.7296 0.5676 0.5619 0.0791 0.0717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.3842-0.2003 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0946 -24.0932 -24.0853 -24.0840 -20.1077 -20.1066 -19.9867 -19.9841 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1898 -2.1861 -2.0767 -2.0716 -1.7645 -1.7538 -1.6388 -1.6344 -1.4469 -1.4330 -1.0729 -1.0570 -0.9331 -0.9228 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8442 3.8754 3.8800 5.9759 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8435 0.8272 0.2719 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1841 0.0084 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3550 -35.5766 -35.5766 -35.3841 -35.3841 -24.1728 -24.1719 -24.0917 -24.0907 -24.0715 -24.0706 -20.1074 -20.1072 -19.9739 -19.9694 -19.9496 -19.9452 -11.6554 -11.6551 -11.5877 -11.5874 -11.3902 -11.3902 -6.3083 -6.3082 -5.7260 -5.7245 -5.6601 -5.6583 -3.4334 -3.4326 -3.0160 -3.0133 -2.7850 -2.7835 -2.2756 -2.2726 -2.1734 -2.1698 -2.0702 -2.0637 -1.7555 -1.7480 -1.6619 -1.6536 -1.4488 -1.4333 -1.0850 -1.0752 -0.9407 -0.9264 -0.8993 -0.8891 3.8053 3.8086 3.8469 3.8518 3.8981 3.9026 6.0414 6.0428 6.1650 6.1663 7.6463 7.6476 9.3144 9.3149 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 0.8215 0.7837 0.1780 0.1316 0.0050 0.0036 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1841 0.2087 ( 5076 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0913 -24.0900 -24.0776 -24.0762 -20.1101 -20.1096 -19.9805 -19.9771 -19.9473 -19.9439 -11.6433 -11.6428 -11.5980 -11.5975 -11.3776 -11.3776 -6.2947 -6.2946 -5.7211 -5.7193 -5.6654 -5.6635 -3.5925 -3.5922 -2.8780 -2.8749 -2.7787 -2.7760 -2.2622 -2.2576 -2.2056 -2.2019 -2.0695 -2.0653 -1.8185 -1.8072 -1.6128 -1.6078 -1.4094 -1.3956 -1.0997 -1.0851 -0.9456 -0.9378 -0.8948 -0.8842 3.8115 3.8151 3.8420 3.8444 3.8876 3.8904 6.0001 6.0014 6.1208 6.1221 8.0056 8.0066 9.4159 9.4166 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 0.7444 0.6910 0.2373 0.2062 0.0108 0.0088 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1841 0.4091 ( 5052 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1484 -24.1474 -24.0907 -24.0901 -24.0883 -24.0880 -20.1104 -20.1095 -19.9879 -19.9878 -19.9503 -19.9495 -11.6211 -11.6210 -11.6086 -11.6084 -11.3644 -11.3643 -6.2743 -6.2739 -5.7218 -5.7214 -5.6575 -5.6575 -3.7273 -3.7272 -2.8673 -2.8655 -2.7184 -2.7161 -2.2713 -2.2655 -2.2135 -2.2120 -2.0671 -2.0629 -1.7994 -1.7865 -1.6170 -1.6161 -1.4271 -1.4136 -1.0810 -1.0644 -0.9366 -0.9328 -0.8852 -0.8725 3.8057 3.8057 3.8410 3.8413 3.8771 3.8773 5.9483 5.9483 6.1161 6.1167 8.7110 8.7114 9.9137 9.9144 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 0.8173 0.8171 0.2500 0.2464 0.0230 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1841-0.3923 ( 5061 PWs) bands (ev): -61.8827 -61.8827 -36.3552 -36.3551 -35.5768 -35.5767 -35.3842 -35.3842 -24.1483 -24.1474 -24.0946 -24.0932 -24.0853 -24.0840 -20.1078 -20.1067 -19.9866 -19.9840 -19.9568 -19.9541 -11.6292 -11.6287 -11.5964 -11.5958 -11.3685 -11.3684 -6.2747 -6.2744 -5.7185 -5.7175 -5.6596 -5.6584 -3.7056 -3.7054 -2.9026 -2.9009 -2.7293 -2.7271 -2.2733 -2.2681 -2.1897 -2.1860 -2.0768 -2.0716 -1.7645 -1.7537 -1.6389 -1.6345 -1.4469 -1.4330 -1.0729 -1.0570 -0.9332 -0.9229 -0.8881 -0.8760 3.8032 3.8048 3.8395 3.8441 3.8754 3.8800 5.9758 5.9766 6.1194 6.1202 8.5656 8.5666 9.9635 9.9652 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 0.8434 0.8271 0.2720 0.2096 0.0260 0.0187 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.1841-0.1919 ( 5068 PWs) bands (ev): -61.8827 -61.8827 -36.3551 -36.3551 -35.5767 -35.5767 -35.3842 -35.3842 -24.1646 -24.1636 -24.0925 -24.0916 -24.0753 -24.0753 -20.1061 -20.1053 -19.9719 -19.9717 -19.9576 -19.9570 -11.6467 -11.6466 -11.5866 -11.5865 -11.3845 -11.3844 -6.2953 -6.2952 -5.7108 -5.7108 -5.6707 -5.6703 -3.5441 -3.5436 -2.9471 -2.9454 -2.7989 -2.7972 -2.2456 -2.2428 -2.1775 -2.1736 -2.0941 -2.0900 -1.7256 -1.7176 -1.6808 -1.6759 -1.4416 -1.4253 -1.0946 -1.0798 -0.9303 -0.9202 -0.8931 -0.8867 3.8144 3.8149 3.8371 3.8414 3.8884 3.8930 6.0726 6.0730 6.1062 6.1069 7.8788 7.8801 9.6256 9.6256 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 0.7023 0.6948 0.3078 0.2456 0.0101 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 3.8261 ev ! total energy = -394.05516174 Ry Harris-Foulkes estimate = -394.05516174 Ry estimated scf accuracy < 8.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -328.18464434 Ry hartree contribution = 184.54976254 Ry xc contribution = -78.04946578 Ry ewald contribution = -172.36859510 Ry smearing contrib. (-TS) = -0.00221906 Ry convergence has been achieved in 23 iterations Writing output data file VH6xOFx3.save init_run : 11.56s CPU 6.38s WALL ( 1 calls) electrons : 618.04s CPU 325.04s WALL ( 1 calls) Called by init_run: wfcinit : 9.24s CPU 4.79s WALL ( 1 calls) potinit : 0.36s CPU 0.34s WALL ( 1 calls) Called by electrons: c_bands : 513.69s CPU 268.79s WALL ( 23 calls) sum_band : 96.13s CPU 51.13s WALL ( 23 calls) v_of_rho : 0.77s CPU 0.41s WALL ( 24 calls) v_h : 0.04s CPU 0.03s WALL ( 24 calls) v_xc : 0.72s CPU 0.38s WALL ( 24 calls) newd : 6.84s CPU 4.39s WALL ( 24 calls) mix_rho : 0.53s CPU 0.27s WALL ( 23 calls) Called by c_bands: init_us_2 : 1.70s CPU 0.89s WALL ( 2961 calls) cegterg : 503.12s CPU 263.36s WALL ( 1449 calls) Called by sum_band: sum_band:bec : 8.66s CPU 4.41s WALL ( 1449 calls) addusdens : 5.48s CPU 3.61s WALL ( 23 calls) Called by *egterg: h_psi : 336.13s CPU 177.56s WALL ( 5016 calls) s_psi : 14.22s CPU 7.23s WALL ( 5016 calls) g_psi : 0.52s CPU 0.25s WALL ( 3504 calls) cdiaghg : 111.88s CPU 57.62s WALL ( 4953 calls) cegterg:over : 17.23s CPU 8.74s WALL ( 3504 calls) cegterg:upda : 11.61s CPU 5.93s WALL ( 3504 calls) cegterg:last : 5.19s CPU 2.73s WALL ( 1449 calls) cdiaghg:chol : 6.22s CPU 3.19s WALL ( 4953 calls) cdiaghg:inve : 3.64s CPU 1.83s WALL ( 4953 calls) cdiaghg:para : 6.44s CPU 3.43s WALL ( 9906 calls) Called by h_psi: h_psi:vloc : 300.80s CPU 159.33s WALL ( 5016 calls) h_psi:vnl : 34.48s CPU 17.78s WALL ( 5016 calls) add_vuspsi : 17.86s CPU 9.20s WALL ( 5016 calls) General routines calbec : 23.46s CPU 12.11s WALL ( 6465 calls) fft : 1.75s CPU 0.93s WALL ( 728 calls) ffts : 0.14s CPU 0.07s WALL ( 188 calls) fftw : 330.91s CPU 175.22s WALL ( 1154156 calls) interpolate : 0.46s CPU 0.24s WALL ( 188 calls) Parallel routines fft_scatter : 158.05s CPU 83.33s WALL ( 1155072 calls) PWSCF : 10m35.85s CPU 5m40.19s WALL This run was terminated on: 15:47:27 10Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=