Program PWSCF v.5.3.0 (svn rev. 11974) starts on 24Dec2016 at 18:34:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 43 13 1873 1385 227 Max 54 44 14 1878 1402 231 Sum 1921 1577 475 67503 50209 8221 bravais-lattice index = 14 lattice parameter (alat) = 11.1682 a.u. unit-cell volume = 1192.3758 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 48.00 number of Kohn-Sham states= 58 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 224.0000 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)= 11.168191 celldm(2)= 1.000000 celldm(3)= 1.040279 celldm(4)= 0.156689 celldm(5)= 0.156689 celldm(6)= -0.499315 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.499315 0.866421 0.000000 ) a(3) = ( 0.163000 0.282067 0.987952 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.576296 -0.329525 ) b(2) = ( 0.000000 1.154174 -0.329525 ) b(3) = ( 0.000000 0.000000 1.012195 ) PseudoPot. # 1 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca 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 1157 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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 Cl 7.00 35.45300 Cl( 1.00) Al 3.00 26.98150 Al( 1.00) 2 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 51 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2530487), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5060974), wk = 0.0100000 k( 4) = ( 0.0000000 0.2308348 -0.0659050), wk = 0.0200000 k( 5) = ( 0.0000000 0.2308348 0.1871437), wk = 0.0200000 k( 6) = ( 0.0000000 0.2308348 -0.5720024), wk = 0.0200000 k( 7) = ( 0.0000000 0.2308348 -0.3189537), wk = 0.0200000 k( 8) = ( 0.0000000 0.4616695 -0.1318099), wk = 0.0200000 k( 9) = ( 0.0000000 0.4616695 0.1212387), wk = 0.0200000 k( 10) = ( 0.0000000 0.4616695 -0.6379073), wk = 0.0200000 k( 11) = ( 0.0000000 0.4616695 -0.3848586), wk = 0.0200000 k( 12) = ( 0.2000000 0.1152592 -0.0659050), wk = 0.0200000 k( 13) = ( 0.2000000 0.1152592 0.1871437), wk = 0.0200000 k( 14) = ( 0.2000000 0.1152592 -0.5720024), wk = 0.0200000 k( 15) = ( 0.2000000 0.1152592 -0.3189537), wk = 0.0200000 k( 16) = ( 0.2000000 0.3460940 -0.1318099), wk = 0.0200000 k( 17) = ( 0.2000000 0.3460940 0.1212387), wk = 0.0200000 k( 18) = ( 0.2000000 0.3460940 -0.6379073), wk = 0.0200000 k( 19) = ( 0.2000000 0.3460940 -0.3848586), wk = 0.0200000 k( 20) = ( 0.2000000 0.5769288 -0.1977149), wk = 0.0200000 k( 21) = ( 0.2000000 0.5769288 0.0553338), wk = 0.0200000 k( 22) = ( 0.2000000 0.5769288 -0.7038123), wk = 0.0200000 k( 23) = ( 0.2000000 0.5769288 -0.4507636), wk = 0.0200000 k( 24) = ( 0.2000000 -0.3464103 0.0659050), wk = 0.0200000 k( 25) = ( 0.2000000 -0.3464103 0.3189537), wk = 0.0200000 k( 26) = ( 0.2000000 -0.3464103 -0.4401924), wk = 0.0200000 k( 27) = ( 0.2000000 -0.3464103 -0.1871437), wk = 0.0200000 k( 28) = ( 0.2000000 -0.1155755 -0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.1155755 0.2530487), wk = 0.0200000 k( 30) = ( 0.2000000 -0.1155755 -0.5060974), wk = 0.0200000 k( 31) = ( 0.2000000 -0.1155755 -0.2530487), wk = 0.0200000 k( 32) = ( 0.4000000 0.2305185 -0.1318099), wk = 0.0200000 k( 33) = ( 0.4000000 0.2305185 0.1212387), wk = 0.0200000 k( 34) = ( 0.4000000 0.2305185 -0.6379073), wk = 0.0200000 k( 35) = ( 0.4000000 0.2305185 -0.3848586), wk = 0.0200000 k( 36) = ( 0.4000000 0.4613533 -0.1977149), wk = 0.0200000 k( 37) = ( 0.4000000 0.4613533 0.0553338), wk = 0.0200000 k( 38) = ( 0.4000000 0.4613533 -0.7038123), wk = 0.0200000 k( 39) = ( 0.4000000 0.4613533 -0.4507636), wk = 0.0200000 k( 40) = ( 0.4000000 0.6921880 -0.2636199), wk = 0.0200000 k( 41) = ( 0.4000000 0.6921880 -0.0105712), wk = 0.0200000 k( 42) = ( 0.4000000 0.6921880 -0.7697173), wk = 0.0200000 k( 43) = ( 0.4000000 0.6921880 -0.5166686), wk = 0.0200000 k( 44) = ( 0.4000000 -0.2311511 0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.2311511 0.2530487), wk = 0.0200000 k( 46) = ( 0.4000000 -0.2311511 -0.5060974), wk = 0.0200000 k( 47) = ( 0.4000000 -0.2311511 -0.2530487), wk = 0.0200000 k( 48) = ( 0.4000000 -0.0003163 -0.0659050), wk = 0.0200000 k( 49) = ( 0.4000000 -0.0003163 0.1871437), wk = 0.0200000 k( 50) = ( 0.4000000 -0.0003163 -0.5720024), wk = 0.0200000 k( 51) = ( 0.4000000 -0.0003163 -0.3189537), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0100000 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0200000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0100000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 5) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 -0.2500000), wk = 0.0200000 k( 8) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 9) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.2500000), wk = 0.0200000 k( 12) = ( 0.2000000 0.0000000 0.0000000), wk = 0.0200000 k( 13) = ( 0.2000000 0.0000000 0.2500000), wk = 0.0200000 k( 14) = ( 0.2000000 0.0000000 -0.5000000), wk = 0.0200000 k( 15) = ( 0.2000000 0.0000000 -0.2500000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0200000 k( 18) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 19) = ( 0.2000000 0.2000000 -0.2500000), wk = 0.0200000 k( 20) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0200000 k( 22) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0200000 k( 23) = ( 0.2000000 0.4000000 -0.2500000), wk = 0.0200000 k( 24) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0200000 k( 25) = ( 0.2000000 -0.4000000 0.2500000), wk = 0.0200000 k( 26) = ( 0.2000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 27) = ( 0.2000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 28) = ( 0.2000000 -0.2000000 0.0000000), wk = 0.0200000 k( 29) = ( 0.2000000 -0.2000000 0.2500000), wk = 0.0200000 k( 30) = ( 0.2000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 31) = ( 0.2000000 -0.2000000 -0.2500000), wk = 0.0200000 k( 32) = ( 0.4000000 0.0000000 0.0000000), wk = 0.0200000 k( 33) = ( 0.4000000 0.0000000 0.2500000), wk = 0.0200000 k( 34) = ( 0.4000000 0.0000000 -0.5000000), wk = 0.0200000 k( 35) = ( 0.4000000 0.0000000 -0.2500000), wk = 0.0200000 k( 36) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0200000 k( 37) = ( 0.4000000 0.2000000 0.2500000), wk = 0.0200000 k( 38) = ( 0.4000000 0.2000000 -0.5000000), wk = 0.0200000 k( 39) = ( 0.4000000 0.2000000 -0.2500000), wk = 0.0200000 k( 40) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 41) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0200000 k( 42) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 k( 43) = ( 0.4000000 0.4000000 -0.2500000), wk = 0.0200000 k( 44) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0200000 k( 45) = ( 0.4000000 -0.4000000 0.2500000), wk = 0.0200000 k( 46) = ( 0.4000000 -0.4000000 -0.5000000), wk = 0.0200000 k( 47) = ( 0.4000000 -0.4000000 -0.2500000), wk = 0.0200000 k( 48) = ( 0.4000000 -0.2000000 0.0000000), wk = 0.0200000 k( 49) = ( 0.4000000 -0.2000000 0.2500000), wk = 0.0200000 k( 50) = ( 0.4000000 -0.2000000 -0.5000000), wk = 0.0200000 k( 51) = ( 0.4000000 -0.2000000 -0.2500000), wk = 0.0200000 Dense grid: 67503 G-vectors FFT dimensions: ( 54, 54, 60) Smooth grid: 50209 G-vectors FFT dimensions: ( 50, 50, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.32 Mb ( 360, 58) NL pseudopotentials 0.75 Mb ( 180, 272) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1875) G-vector shells 0.01 Mb ( 1701) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.27 Mb ( 360, 232) Each subspace H/S matrix 0.05 Mb ( 58, 58) Each matrix 0.48 Mb ( 272, 2, 58) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000003 0.000000 Initial potential from superposition of free atoms starting charge 47.99543, renormalised to 48.00000 Starting wfc are 64 randomized atomic wfcs total cpu time spent up to now is 5.1 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.42E-04, avg # of iterations = 3.6 total cpu time spent up to now is 25.8 secs total energy = -218.54744591 Ry Harris-Foulkes estimate = -218.63249440 Ry estimated scf accuracy < 0.16669068 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-04, avg # of iterations = 2.5 total cpu time spent up to now is 36.4 secs total energy = -218.58059696 Ry Harris-Foulkes estimate = -218.59223962 Ry estimated scf accuracy < 0.02342557 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.88E-05, avg # of iterations = 6.3 total cpu time spent up to now is 49.4 secs total energy = -218.58558984 Ry Harris-Foulkes estimate = -218.58664807 Ry estimated scf accuracy < 0.00264071 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-06, avg # of iterations = 4.9 total cpu time spent up to now is 61.7 secs total energy = -218.58616749 Ry Harris-Foulkes estimate = -218.58644477 Ry estimated scf accuracy < 0.00065143 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 2.3 total cpu time spent up to now is 71.7 secs total energy = -218.58631304 Ry Harris-Foulkes estimate = -218.58631773 Ry estimated scf accuracy < 0.00001254 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-08, avg # of iterations = 2.9 total cpu time spent up to now is 82.0 secs total energy = -218.58631766 Ry Harris-Foulkes estimate = -218.58631768 Ry estimated scf accuracy < 0.00000070 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.45E-09, avg # of iterations = 2.2 total cpu time spent up to now is 91.9 secs total energy = -218.58631789 Ry Harris-Foulkes estimate = -218.58631788 Ry estimated scf accuracy < 0.00000003 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-11, avg # of iterations = 2.5 total cpu time spent up to now is 102.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6253 PWs) bands (ev): -12.7044 -12.7044 -11.4602 -11.4602 -11.3123 -11.3123 -11.2975 -11.2975 -10.9919 -10.9919 -10.9772 -10.9772 -3.4388 -3.4388 -2.4492 -2.4492 -1.5556 -1.5556 -1.4392 -1.4392 -1.2890 -1.2890 -0.9630 -0.9630 -0.8224 -0.8224 0.2191 0.2191 0.6966 0.6966 0.8066 0.8066 0.9097 0.9097 1.1857 1.1857 1.2165 1.2165 1.7632 1.7632 1.8602 1.8602 1.8850 1.8850 2.0065 2.0065 2.0313 2.0313 7.6677 7.6677 7.7604 7.7604 9.3237 9.3237 10.2362 10.2363 10.8670 10.8673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2530 ( 6254 PWs) bands (ev): -12.6548 -12.6548 -11.5381 -11.5381 -11.3123 -11.3123 -11.2960 -11.2960 -10.9917 -10.9917 -10.9792 -10.9792 -3.4392 -3.4392 -2.1791 -2.1791 -1.4878 -1.4878 -1.4310 -1.4310 -1.3900 -1.3900 -0.9205 -0.9205 -0.8628 -0.8628 0.2325 0.2325 0.6580 0.6580 0.8576 0.8576 0.8888 0.8888 1.2047 1.2047 1.2196 1.2196 1.5017 1.5017 1.7991 1.7991 1.8557 1.8557 1.9053 1.9053 1.9864 1.9864 7.7497 7.7497 8.0742 8.0742 9.3553 9.3553 10.3803 10.3803 10.4097 10.4097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.5061 ( 6238 PWs) bands (ev): -12.5979 -12.5979 -11.6223 -11.6223 -11.3131 -11.3131 -11.2944 -11.2944 -10.9910 -10.9910 -10.9813 -10.9813 -3.4364 -3.4364 -1.8432 -1.8432 -1.5784 -1.5784 -1.4085 -1.4085 -1.3174 -1.3174 -0.9905 -0.9905 -0.8079 -0.8079 0.3871 0.3871 0.4400 0.4400 0.8245 0.8245 0.9349 0.9349 0.9475 0.9475 1.1846 1.1846 1.3496 1.3496 1.8135 1.8135 1.8638 1.8638 1.8894 1.8894 1.9511 1.9511 7.7794 7.7794 8.4344 8.4344 9.4063 9.4063 10.1848 10.1848 10.9064 10.9067 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2308-0.0659 ( 6276 PWs) bands (ev): -12.5994 -12.5994 -11.4574 -11.4574 -11.4139 -11.4139 -11.3431 -11.3431 -11.0061 -11.0061 -10.9902 -10.9902 -3.2840 -3.2840 -2.3940 -2.3940 -1.6520 -1.6520 -1.4166 -1.4166 -1.1880 -1.1880 -0.9413 -0.9413 -0.4423 -0.4423 0.3100 0.3100 0.5461 0.5461 0.7326 0.7326 1.0638 1.0638 1.1767 1.1767 1.2129 1.2129 1.3863 1.3863 1.5398 1.5398 1.7984 1.7984 1.9029 1.9029 2.0322 2.0322 7.9059 7.9059 8.0414 8.0414 9.7513 9.7513 10.1371 10.1371 10.4928 10.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2308 0.1871 ( 6275 PWs) bands (ev): -12.5734 -12.5734 -11.4597 -11.4597 -11.4310 -11.4310 -11.3500 -11.3500 -11.0248 -11.0248 -10.9842 -10.9842 -3.3430 -3.3430 -2.2881 -2.2881 -1.6857 -1.6857 -1.5224 -1.5224 -1.1183 -1.1183 -0.9872 -0.9872 -0.3935 -0.3935 0.4620 0.4620 0.5798 0.5798 0.8539 0.8539 1.0716 1.0716 1.1062 1.1062 1.2436 1.2436 1.3887 1.3887 1.4479 1.4479 1.8325 1.8325 1.8934 1.8934 1.9980 1.9980 7.6760 7.6760 8.1402 8.1402 9.7573 9.7573 10.0660 10.0660 10.1334 10.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2308-0.5720 ( 6269 PWs) bands (ev): -12.5047 -12.5047 -11.5543 -11.5543 -11.4486 -11.4486 -11.3569 -11.3569 -11.0071 -11.0071 -10.9830 -10.9830 -3.3199 -3.3199 -1.9893 -1.9893 -1.7187 -1.7187 -1.4496 -1.4496 -1.1718 -1.1718 -0.8784 -0.8784 -0.3632 -0.3632 0.4114 0.4114 0.5723 0.5723 0.6197 0.6197 0.8208 0.8208 1.1012 1.1012 1.1959 1.1959 1.4088 1.4088 1.5222 1.5222 1.6922 1.6922 1.8844 1.8844 1.9473 1.9473 7.7494 7.7494 8.4008 8.4008 9.8500 9.8500 10.2101 10.2101 10.6258 10.6258 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2308-0.3190 ( 6275 PWs) bands (ev): -12.5356 -12.5356 -11.5097 -11.5097 -11.4688 -11.4688 -11.3478 -11.3478 -11.0044 -11.0044 -10.9756 -10.9756 -3.2610 -3.2610 -2.1046 -2.1046 -1.6520 -1.6520 -1.3455 -1.3455 -1.2639 -1.2639 -0.8773 -0.8773 -0.4186 -0.4186 0.3013 0.3013 0.4453 0.4453 0.6530 0.6530 0.8446 0.8446 1.1409 1.1409 1.2194 1.2194 1.4117 1.4117 1.6051 1.6051 1.6780 1.6780 1.8289 1.8289 1.9201 1.9201 7.9639 7.9639 8.3466 8.3466 9.7850 9.7850 10.4535 10.4535 10.7928 10.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.1318 ( 6292 PWs) bands (ev): -12.3317 -12.3317 -11.7957 -11.7957 -11.4064 -11.4064 -11.2971 -11.2971 -11.0677 -11.0677 -11.0180 -11.0180 -2.9893 -2.9893 -2.2950 -2.2950 -1.6913 -1.6913 -1.2152 -1.2152 -1.0018 -1.0018 -0.7702 -0.7702 -0.4690 -0.4690 0.3561 0.3561 0.4545 0.4545 0.5277 0.5277 0.8989 0.8989 0.9306 0.9306 1.1786 1.1786 1.3860 1.3860 1.4998 1.4998 1.5867 1.5867 1.8021 1.8021 2.0255 2.0255 7.9295 7.9295 8.3212 8.3212 10.1003 10.1003 10.3340 10.3340 10.4695 10.4696 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617 0.1212 ( 6287 PWs) bands (ev): -12.3259 -12.3259 -11.7506 -11.7506 -11.4257 -11.4257 -11.3093 -11.3093 -11.1129 -11.1129 -10.9997 -10.9997 -3.0721 -3.0721 -2.3009 -2.3009 -1.7861 -1.7861 -1.2769 -1.2769 -0.9755 -0.9755 -0.6249 -0.6249 -0.4337 -0.4337 0.3680 0.3680 0.4497 0.4497 0.6603 0.6603 0.8144 0.8144 1.1354 1.1354 1.2304 1.2304 1.3279 1.3279 1.4940 1.4940 1.6957 1.6957 1.7783 1.7783 2.0475 2.0475 7.6349 7.6349 8.2692 8.2692 9.9016 9.9016 10.0817 10.0817 10.2434 10.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.6379 ( 6281 PWs) bands (ev): -12.2689 -12.2689 -11.7611 -11.7611 -11.4389 -11.4389 -11.3786 -11.3786 -11.1073 -11.1073 -10.9880 -10.9880 -3.0965 -3.0965 -2.1893 -2.1893 -1.8621 -1.8621 -1.2404 -1.2404 -0.7970 -0.7970 -0.6811 -0.6811 -0.4328 -0.4328 0.3250 0.3250 0.4486 0.4486 0.6001 0.6001 0.8166 0.8166 1.0668 1.0668 1.2704 1.2704 1.3132 1.3132 1.4804 1.4804 1.7953 1.7953 1.8432 1.8432 1.9428 1.9428 7.4996 7.4996 8.2995 8.2995 9.7547 9.7547 9.9856 9.9856 10.1284 10.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4617-0.3849 ( 6290 PWs) bands (ev): -12.2766 -12.2766 -11.8010 -11.8010 -11.4177 -11.4177 -11.3769 -11.3769 -11.0582 -11.0582 -11.0050 -11.0050 -3.0170 -3.0170 -2.1801 -2.1801 -1.7675 -1.7675 -1.1258 -1.1258 -1.0178 -1.0178 -0.6453 -0.6453 -0.5151 -0.5151 0.3477 0.3477 0.4408 0.4408 0.5119 0.5119 0.6986 0.6986 1.0712 1.0712 1.2073 1.2073 1.3555 1.3555 1.5471 1.5471 1.6321 1.6321 1.7489 1.7489 1.9880 1.9880 7.7783 7.7783 8.3591 8.3591 10.1342 10.1342 10.2188 10.2188 10.4510 10.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1153-0.0659 ( 6276 PWs) bands (ev): -12.5994 -12.5994 -11.4574 -11.4574 -11.4139 -11.4139 -11.3431 -11.3431 -11.0061 -11.0061 -10.9902 -10.9902 -3.2840 -3.2840 -2.3940 -2.3940 -1.6520 -1.6520 -1.4166 -1.4166 -1.1880 -1.1880 -0.9413 -0.9413 -0.4423 -0.4423 0.3100 0.3100 0.5461 0.5461 0.7326 0.7326 1.0638 1.0638 1.1767 1.1767 1.2129 1.2129 1.3863 1.3863 1.5398 1.5398 1.7984 1.7984 1.9029 1.9029 2.0322 2.0322 7.9059 7.9059 8.0414 8.0414 9.7513 9.7513 10.1371 10.1371 10.4928 10.4928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1153 0.1871 ( 6275 PWs) bands (ev): -12.5734 -12.5734 -11.4597 -11.4597 -11.4310 -11.4310 -11.3500 -11.3500 -11.0248 -11.0248 -10.9842 -10.9842 -3.3430 -3.3430 -2.2881 -2.2881 -1.6857 -1.6857 -1.5224 -1.5224 -1.1183 -1.1183 -0.9872 -0.9872 -0.3935 -0.3935 0.4620 0.4620 0.5798 0.5798 0.8539 0.8539 1.0716 1.0716 1.1062 1.1062 1.2436 1.2436 1.3887 1.3887 1.4479 1.4479 1.8325 1.8325 1.8934 1.8934 1.9980 1.9980 7.6760 7.6760 8.1402 8.1402 9.7573 9.7573 10.0660 10.0660 10.1334 10.1334 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1153-0.5720 ( 6269 PWs) bands (ev): -12.5047 -12.5047 -11.5543 -11.5543 -11.4486 -11.4486 -11.3569 -11.3569 -11.0071 -11.0071 -10.9830 -10.9830 -3.3199 -3.3199 -1.9893 -1.9893 -1.7187 -1.7187 -1.4496 -1.4496 -1.1718 -1.1718 -0.8784 -0.8784 -0.3632 -0.3632 0.4114 0.4114 0.5723 0.5723 0.6197 0.6197 0.8208 0.8208 1.1012 1.1012 1.1959 1.1959 1.4088 1.4088 1.5222 1.5222 1.6922 1.6922 1.8844 1.8844 1.9473 1.9473 7.7494 7.7494 8.4008 8.4008 9.8500 9.8500 10.2101 10.2101 10.6257 10.6257 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1153-0.3190 ( 6275 PWs) bands (ev): -12.5356 -12.5356 -11.5097 -11.5097 -11.4688 -11.4688 -11.3478 -11.3478 -11.0044 -11.0044 -10.9756 -10.9756 -3.2610 -3.2610 -2.1046 -2.1046 -1.6520 -1.6520 -1.3455 -1.3455 -1.2639 -1.2639 -0.8773 -0.8773 -0.4186 -0.4186 0.3013 0.3013 0.4453 0.4453 0.6530 0.6530 0.8446 0.8446 1.1409 1.1409 1.2194 1.2194 1.4117 1.4117 1.6051 1.6051 1.6780 1.6780 1.8289 1.8289 1.9201 1.9201 7.9639 7.9639 8.3466 8.3466 9.7850 9.7850 10.4535 10.4535 10.7928 10.7928 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3461-0.1318 ( 6291 PWs) bands (ev): -12.4061 -12.4061 -11.6746 -11.6746 -11.4306 -11.4306 -11.3340 -11.3340 -11.0500 -11.0500 -11.0036 -11.0036 -3.0202 -3.0202 -2.3330 -2.3330 -1.6055 -1.6055 -1.3360 -1.3360 -1.0005 -1.0005 -0.9403 -0.9403 -0.1425 -0.1425 0.0079 0.0079 0.5116 0.5116 0.6924 0.6924 0.7757 0.7757 1.0440 1.0440 1.2900 1.2900 1.3216 1.3216 1.4620 1.4620 1.6142 1.6142 1.8810 1.8810 2.0016 2.0016 8.0421 8.0421 8.1638 8.1638 9.6370 9.6370 10.6422 10.6423 10.7266 10.7267 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3461 0.1212 ( 6274 PWs) bands (ev): -12.4027 -12.4027 -11.6312 -11.6312 -11.4379 -11.4379 -11.3288 -11.3288 -11.1006 -11.1006 -11.0042 -11.0042 -3.1189 -3.1189 -2.3598 -2.3598 -1.6396 -1.6396 -1.5007 -1.5007 -0.9986 -0.9986 -0.7246 -0.7246 -0.0808 -0.0808 0.0444 0.0444 0.6121 0.6121 0.8503 0.8503 0.9294 0.9294 1.0645 1.0645 1.0916 1.0916 1.3677 1.3677 1.5369 1.5369 1.5785 1.5785 1.8991 1.8991 1.9845 1.9845 7.6983 7.6983 8.1150 8.1150 9.8589 9.8589 10.1857 10.1857 10.3813 10.3813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3461-0.6379 ( 6277 PWs) bands (ev): -12.3379 -12.3379 -11.6536 -11.6536 -11.4734 -11.4734 -11.4049 -11.4049 -11.0730 -11.0730 -10.9815 -10.9815 -3.1021 -3.1021 -2.2106 -2.2106 -1.7285 -1.7285 -1.5937 -1.5937 -0.7836 -0.7836 -0.7052 -0.7052 -0.2153 -0.2153 0.0412 0.0412 0.6703 0.6703 0.7530 0.7530 0.8082 0.8082 1.0935 1.0935 1.1180 1.1180 1.2974 1.2974 1.5681 1.5681 1.7681 1.7681 1.8390 1.8390 1.9767 1.9767 7.6567 7.6567 8.0755 8.0755 9.7882 9.7882 10.1030 10.1030 10.4884 10.4884 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3461-0.3849 ( 6284 PWs) bands (ev): -12.3421 -12.3421 -11.6935 -11.6935 -11.4517 -11.4517 -11.4235 -11.4235 -11.0258 -11.0258 -10.9812 -10.9812 -3.0020 -3.0020 -2.1686 -2.1686 -1.7060 -1.7060 -1.4466 -1.4466 -0.9036 -0.9036 -0.8352 -0.8352 -0.2496 -0.2496 -0.0046 -0.0046 0.4727 0.4727 0.6675 0.6675 0.8773 0.8773 1.0362 1.0362 1.2142 1.2142 1.2437 1.2437 1.5981 1.5981 1.6867 1.6867 1.8411 1.8411 1.9540 1.9540 7.9652 7.9652 8.1447 8.1447 9.8927 9.8927 10.3495 10.3495 10.6652 10.6653 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5769-0.1977 ( 6296 PWs) bands (ev): -12.1684 -12.1684 -11.9348 -11.9348 -11.4937 -11.4937 -11.2369 -11.2369 -11.1201 -11.1201 -10.9936 -10.9936 -2.7628 -2.7628 -2.3735 -2.3735 -1.5700 -1.5700 -1.3317 -1.3317 -1.0701 -1.0701 -0.6988 -0.6988 -0.4235 -0.4235 -0.0032 -0.0032 0.1856 0.1856 0.6733 0.6733 0.9332 0.9332 1.1652 1.1652 1.3268 1.3268 1.3749 1.3749 1.4522 1.4522 1.6881 1.6881 1.8046 1.8046 1.9867 1.9867 7.8897 7.8897 8.0605 8.0605 9.6932 9.6932 10.0302 10.0302 10.7312 10.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5769 0.0553 ( 6287 PWs) bands (ev): -12.1536 -12.1536 -11.8966 -11.8966 -11.4757 -11.4757 -11.2747 -11.2747 -11.1596 -11.1596 -11.0059 -11.0059 -2.8429 -2.8429 -2.3805 -2.3805 -1.5798 -1.5798 -1.2317 -1.2317 -1.0321 -1.0321 -0.5329 -0.5329 -0.3537 -0.3537 -0.0042 -0.0042 0.2027 0.2027 0.6875 0.6875 0.9268 0.9268 1.0424 1.0424 1.2911 1.2911 1.3511 1.3511 1.4597 1.4597 1.6877 1.6877 1.7701 1.7701 1.9708 1.9708 7.7381 7.7381 8.0684 8.0684 9.9782 9.9782 10.0806 10.0806 10.2601 10.2601 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5769-0.7038 ( 6290 PWs) bands (ev): -12.1221 -12.1221 -11.8848 -11.8848 -11.4946 -11.4946 -11.2987 -11.2987 -11.1787 -11.1787 -10.9965 -10.9965 -2.8671 -2.8671 -2.3752 -2.3752 -1.7203 -1.7203 -1.2824 -1.2824 -1.0015 -1.0015 -0.5198 -0.5198 -0.2429 -0.2429 -0.0047 -0.0047 0.2322 0.2322 0.8037 0.8037 0.9842 0.9842 1.0230 1.0230 1.2261 1.2261 1.3383 1.3383 1.4925 1.4925 1.7848 1.7848 1.8841 1.8841 1.9906 1.9906 7.5333 7.5333 7.9788 7.9788 9.5999 9.5999 9.8037 9.8037 10.1458 10.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5769-0.4508 ( 6297 PWs) bands (ev): -12.1435 -12.1435 -11.9150 -11.9150 -11.5052 -11.5052 -11.2891 -11.2891 -11.1252 -11.1252 -10.9787 -10.9787 -2.7919 -2.7919 -2.3678 -2.3678 -1.7077 -1.7077 -1.3180 -1.3180 -1.1711 -1.1711 -0.6079 -0.6079 -0.2797 -0.2797 -0.0247 -0.0247 0.2022 0.2022 0.7709 0.7709 0.9550 0.9550 1.1650 1.1650 1.2120 1.2120 1.4284 1.4284 1.5651 1.5651 1.7401 1.7401 1.8613 1.8613 2.0349 2.0349 7.6857 7.6857 7.9619 7.9619 9.6794 9.6794 9.7545 9.7545 10.2370 10.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.0659 ( 6290 PWs) bands (ev): -12.4114 -12.4114 -11.6905 -11.6905 -11.4483 -11.4483 -11.3044 -11.3044 -11.0572 -11.0572 -10.9764 -10.9764 -3.0413 -3.0413 -2.3644 -2.3644 -1.7184 -1.7184 -1.4443 -1.4443 -0.9917 -0.9917 -0.8667 -0.8667 -0.1983 -0.1983 0.0157 0.0157 0.6097 0.6097 0.6917 0.6917 0.9570 0.9570 1.0021 1.0021 1.2267 1.2267 1.3584 1.3584 1.5865 1.5865 1.7254 1.7254 1.8938 1.8938 1.9970 1.9970 7.8362 7.8362 8.1478 8.1478 9.7290 9.7290 10.1592 10.1592 10.6086 10.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464 0.3190 ( 6272 PWs) bands (ev): -12.3524 -12.3524 -11.6862 -11.6862 -11.4365 -11.4365 -11.3871 -11.3871 -11.0766 -11.0766 -10.9821 -10.9821 -3.0329 -3.0329 -2.2203 -2.2203 -1.6392 -1.6392 -1.4186 -1.4186 -0.8792 -0.8792 -0.7725 -0.7725 -0.2364 -0.2364 0.0299 0.0299 0.5708 0.5708 0.6900 0.6900 0.7513 0.7513 0.9076 0.9076 1.3002 1.3002 1.3362 1.3362 1.4563 1.4563 1.6917 1.6917 1.7811 1.7811 1.8881 1.8881 7.9633 7.9633 8.1892 8.1892 10.1039 10.1039 10.5323 10.5323 10.5738 10.5739 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.4402 ( 6285 PWs) bands (ev): -12.3240 -12.3240 -11.6623 -11.6623 -11.4464 -11.4464 -11.4158 -11.4158 -11.0932 -11.0932 -10.9947 -10.9947 -3.0815 -3.0815 -2.1599 -2.1599 -1.6829 -1.6829 -1.4117 -1.4117 -0.8399 -0.8399 -0.7859 -0.7859 -0.1354 -0.1354 0.0210 0.0210 0.5098 0.5098 0.7593 0.7593 0.8638 0.8638 1.0325 1.0325 1.1206 1.1206 1.2376 1.2376 1.4920 1.4920 1.6500 1.6500 1.8160 1.8160 1.9642 1.9642 7.7778 7.7778 8.1784 8.1784 9.9155 9.9155 10.1906 10.1906 10.6312 10.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3464-0.1871 ( 6287 PWs) bands (ev): -12.3874 -12.3874 -11.6692 -11.6692 -11.4385 -11.4385 -11.3433 -11.3433 -11.0892 -11.0892 -10.9761 -10.9761 -3.0886 -3.0886 -2.3068 -2.3068 -1.6926 -1.6926 -1.5411 -1.5411 -1.0346 -1.0346 -0.7383 -0.7383 -0.1400 -0.1400 0.0581 0.0581 0.5296 0.5296 0.7868 0.7868 0.9589 0.9589 1.0286 1.0286 1.2445 1.2445 1.3635 1.3635 1.4854 1.4854 1.7331 1.7331 1.9306 1.9306 2.0294 2.0294 7.7322 7.7322 8.0694 8.0694 9.6211 9.6211 10.1359 10.1359 10.2087 10.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1156-0.0000 ( 6277 PWs) bands (ev): -12.6020 -12.6020 -11.4745 -11.4745 -11.4154 -11.4154 -11.3383 -11.3383 -10.9993 -10.9993 -10.9735 -10.9735 -3.3036 -3.3036 -2.4094 -2.4094 -1.7299 -1.7299 -1.3354 -1.3354 -1.2651 -1.2651 -1.0140 -1.0140 -0.3472 -0.3472 0.3968 0.3968 0.4278 0.4278 0.7196 0.7196 1.0660 1.0660 1.2157 1.2157 1.2756 1.2756 1.3932 1.3932 1.6420 1.6420 1.8011 1.8011 1.9328 1.9328 2.0608 2.0608 7.7563 7.7563 8.0362 8.0362 9.7734 9.7734 9.9198 9.9198 10.5813 10.5813 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1156 0.2530 ( 6287 PWs) bands (ev): -12.5539 -12.5539 -11.4846 -11.4846 -11.4597 -11.4597 -11.3382 -11.3382 -11.0189 -11.0189 -10.9775 -10.9775 -3.3018 -3.3018 -2.1977 -2.1977 -1.6622 -1.6622 -1.4558 -1.4558 -1.1801 -1.1801 -0.9337 -0.9337 -0.4090 -0.4090 0.3797 0.3797 0.5344 0.5344 0.7394 0.7394 0.9651 0.9651 1.0897 1.0897 1.2782 1.2782 1.3592 1.3592 1.5579 1.5579 1.7798 1.7798 1.8394 1.8394 1.9436 1.9436 7.8273 7.8273 8.2432 8.2432 9.7834 9.7835 10.2603 10.2603 10.4843 10.4843 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1156-0.5061 ( 6258 PWs) bands (ev): -12.4989 -12.4989 -11.5582 -11.5582 -11.4524 -11.4524 -11.3334 -11.3334 -11.0267 -11.0267 -10.9926 -10.9926 -3.2994 -3.2994 -1.9560 -1.9560 -1.6689 -1.6689 -1.4308 -1.4308 -1.1721 -1.1721 -0.7727 -0.7727 -0.4839 -0.4839 0.3481 0.3481 0.5459 0.5459 0.6688 0.6688 0.8561 0.8561 1.1291 1.1291 1.1418 1.1418 1.3490 1.3490 1.4231 1.4231 1.6750 1.6750 1.8749 1.8749 1.9192 1.9192 7.8621 7.8621 8.4566 8.4566 9.8120 9.8120 10.0502 10.0502 10.9004 10.9004 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1156-0.2530 ( 6287 PWs) bands (ev): -12.5539 -12.5539 -11.4846 -11.4846 -11.4597 -11.4597 -11.3382 -11.3382 -11.0189 -11.0189 -10.9775 -10.9775 -3.3018 -3.3018 -2.1977 -2.1977 -1.6622 -1.6622 -1.4558 -1.4558 -1.1801 -1.1801 -0.9337 -0.9337 -0.4090 -0.4090 0.3797 0.3797 0.5344 0.5344 0.7394 0.7394 0.9651 0.9651 1.0897 1.0897 1.2782 1.2782 1.3592 1.3592 1.5579 1.5579 1.7798 1.7798 1.8394 1.8394 1.9436 1.9436 7.8273 7.8273 8.2432 8.2432 9.7834 9.7834 10.2603 10.2603 10.4843 10.4844 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2305-0.1318 ( 6292 PWs) bands (ev): -12.3317 -12.3317 -11.7957 -11.7957 -11.4064 -11.4064 -11.2971 -11.2971 -11.0677 -11.0677 -11.0180 -11.0180 -2.9893 -2.9893 -2.2950 -2.2950 -1.6913 -1.6913 -1.2152 -1.2152 -1.0018 -1.0018 -0.7702 -0.7702 -0.4690 -0.4690 0.3561 0.3561 0.4545 0.4545 0.5277 0.5277 0.8989 0.8989 0.9306 0.9306 1.1786 1.1786 1.3860 1.3860 1.4998 1.4998 1.5867 1.5867 1.8021 1.8021 2.0255 2.0255 7.9295 7.9295 8.3212 8.3212 10.1003 10.1003 10.3340 10.3340 10.4695 10.4695 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2305 0.1212 ( 6287 PWs) bands (ev): -12.3259 -12.3259 -11.7507 -11.7507 -11.4257 -11.4257 -11.3093 -11.3093 -11.1129 -11.1129 -10.9997 -10.9997 -3.0721 -3.0721 -2.3009 -2.3009 -1.7861 -1.7861 -1.2769 -1.2769 -0.9755 -0.9755 -0.6249 -0.6249 -0.4337 -0.4337 0.3680 0.3680 0.4497 0.4497 0.6603 0.6603 0.8144 0.8144 1.1354 1.1354 1.2304 1.2304 1.3279 1.3279 1.4940 1.4940 1.6957 1.6957 1.7783 1.7783 2.0475 2.0475 7.6349 7.6349 8.2692 8.2692 9.9016 9.9016 10.0817 10.0817 10.2434 10.2434 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2305-0.6379 ( 6281 PWs) bands (ev): -12.2689 -12.2689 -11.7611 -11.7611 -11.4389 -11.4389 -11.3786 -11.3786 -11.1073 -11.1073 -10.9880 -10.9880 -3.0965 -3.0965 -2.1893 -2.1893 -1.8621 -1.8621 -1.2404 -1.2404 -0.7970 -0.7970 -0.6812 -0.6812 -0.4328 -0.4328 0.3250 0.3250 0.4486 0.4486 0.6001 0.6001 0.8166 0.8166 1.0668 1.0668 1.2704 1.2704 1.3132 1.3132 1.4804 1.4804 1.7953 1.7953 1.8432 1.8432 1.9428 1.9428 7.4996 7.4996 8.2995 8.2995 9.7547 9.7547 9.9856 9.9856 10.1284 10.1284 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2305-0.3849 ( 6290 PWs) bands (ev): -12.2766 -12.2766 -11.8010 -11.8010 -11.4177 -11.4177 -11.3769 -11.3769 -11.0583 -11.0583 -11.0050 -11.0050 -3.0170 -3.0170 -2.1801 -2.1801 -1.7675 -1.7675 -1.1258 -1.1258 -1.0178 -1.0178 -0.6453 -0.6453 -0.5151 -0.5151 0.3477 0.3477 0.4408 0.4408 0.5119 0.5119 0.6986 0.6986 1.0712 1.0712 1.2074 1.2074 1.3555 1.3555 1.5471 1.5471 1.6321 1.6321 1.7489 1.7489 1.9880 1.9880 7.7783 7.7783 8.3591 8.3591 10.1342 10.1342 10.2188 10.2188 10.4511 10.4511 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4614-0.1977 ( 6296 PWs) bands (ev): -12.1684 -12.1684 -11.9348 -11.9348 -11.4937 -11.4937 -11.2369 -11.2369 -11.1201 -11.1201 -10.9936 -10.9936 -2.7628 -2.7628 -2.3735 -2.3735 -1.5700 -1.5700 -1.3317 -1.3317 -1.0701 -1.0701 -0.6988 -0.6988 -0.4235 -0.4235 -0.0032 -0.0032 0.1856 0.1856 0.6733 0.6733 0.9332 0.9332 1.1652 1.1652 1.3268 1.3268 1.3749 1.3749 1.4522 1.4522 1.6881 1.6881 1.8046 1.8046 1.9867 1.9867 7.8897 7.8897 8.0605 8.0605 9.6932 9.6932 10.0302 10.0302 10.7313 10.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4614 0.0553 ( 6287 PWs) bands (ev): -12.1536 -12.1536 -11.8966 -11.8966 -11.4757 -11.4757 -11.2747 -11.2747 -11.1596 -11.1596 -11.0059 -11.0059 -2.8429 -2.8429 -2.3805 -2.3805 -1.5798 -1.5798 -1.2317 -1.2317 -1.0321 -1.0321 -0.5329 -0.5329 -0.3537 -0.3537 -0.0042 -0.0042 0.2027 0.2027 0.6875 0.6875 0.9268 0.9268 1.0424 1.0424 1.2911 1.2911 1.3511 1.3511 1.4597 1.4597 1.6877 1.6877 1.7701 1.7701 1.9708 1.9708 7.7381 7.7381 8.0684 8.0684 9.9782 9.9782 10.0806 10.0806 10.2600 10.2600 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4614-0.7038 ( 6290 PWs) bands (ev): -12.1221 -12.1221 -11.8848 -11.8848 -11.4946 -11.4946 -11.2987 -11.2987 -11.1787 -11.1787 -10.9965 -10.9965 -2.8671 -2.8671 -2.3752 -2.3752 -1.7203 -1.7203 -1.2824 -1.2824 -1.0015 -1.0015 -0.5198 -0.5198 -0.2429 -0.2429 -0.0047 -0.0047 0.2322 0.2322 0.8037 0.8037 0.9842 0.9842 1.0230 1.0230 1.2261 1.2261 1.3383 1.3383 1.4925 1.4925 1.7848 1.7848 1.8840 1.8840 1.9906 1.9906 7.5333 7.5333 7.9788 7.9788 9.5999 9.5999 9.8037 9.8037 10.1457 10.1458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4614-0.4508 ( 6297 PWs) bands (ev): -12.1435 -12.1435 -11.9150 -11.9150 -11.5052 -11.5052 -11.2891 -11.2891 -11.1252 -11.1252 -10.9787 -10.9787 -2.7919 -2.7919 -2.3678 -2.3678 -1.7077 -1.7077 -1.3180 -1.3180 -1.1711 -1.1711 -0.6079 -0.6079 -0.2797 -0.2797 -0.0247 -0.0247 0.2022 0.2022 0.7709 0.7709 0.9550 0.9550 1.1650 1.1650 1.2120 1.2120 1.4284 1.4284 1.5651 1.5651 1.7401 1.7401 1.8613 1.8613 2.0349 2.0349 7.6857 7.6857 7.9619 7.9619 9.6794 9.6794 9.7545 9.7545 10.2370 10.2370 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6922-0.2636 ( 6306 PWs) bands (ev): -12.1715 -12.1715 -11.9504 -11.9504 -11.5047 -11.5047 -11.1938 -11.1938 -11.1399 -11.1399 -10.9763 -10.9763 -2.8300 -2.8300 -2.3667 -2.3667 -1.7483 -1.7483 -1.2568 -1.2568 -1.0828 -1.0828 -0.6049 -0.6049 -0.5590 -0.5590 0.0318 0.0318 0.1727 0.1727 0.7913 0.7913 0.9276 0.9276 1.1088 1.1088 1.3264 1.3264 1.5137 1.5137 1.5684 1.5684 1.7399 1.7399 1.7988 1.7988 2.0513 2.0513 7.6369 7.6369 8.1158 8.1158 9.5509 9.5509 9.9281 9.9282 10.2228 10.2228 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6922-0.0106 ( 6277 PWs) bands (ev): -12.1126 -12.1126 -11.9338 -11.9338 -11.4872 -11.4872 -11.2751 -11.2751 -11.1735 -11.1735 -10.9882 -10.9882 -2.7745 -2.7745 -2.3879 -2.3879 -1.6369 -1.6369 -1.1397 -1.1397 -0.9463 -0.9463 -0.6870 -0.6870 -0.3727 -0.3727 0.0299 0.0299 0.2648 0.2648 0.5058 0.5058 0.8772 0.8772 1.1632 1.1632 1.2492 1.2492 1.4342 1.4342 1.4796 1.4796 1.6440 1.6440 1.7506 1.7506 1.8985 1.8985 7.8192 7.8192 8.0680 8.0680 9.8992 9.8992 10.1794 10.1794 10.4895 10.4897 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6922-0.7697 ( 6274 PWs) bands (ev): -12.0875 -12.0875 -11.9103 -11.9103 -11.4702 -11.4702 -11.3078 -11.3078 -11.2039 -11.2039 -11.0077 -11.0077 -2.7977 -2.7977 -2.3740 -2.3740 -1.5241 -1.5241 -1.2640 -1.2640 -1.1508 -1.1508 -0.4954 -0.4954 -0.1702 -0.1702 -0.0805 -0.0805 0.2736 0.2736 0.8418 0.8418 0.9715 0.9715 1.0150 1.0150 1.0349 1.0349 1.3158 1.3158 1.4645 1.4645 1.6474 1.6474 1.8598 1.8598 1.9441 1.9441 7.8074 7.8074 7.9053 7.9053 9.8147 9.8147 10.0437 10.0437 10.3687 10.3687 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6922-0.5167 ( 6302 PWs) bands (ev): -12.1505 -12.1505 -11.9296 -11.9296 -11.4813 -11.4813 -11.2224 -11.2224 -11.1847 -11.1847 -10.9853 -10.9853 -2.8512 -2.8512 -2.3558 -2.3558 -1.6393 -1.6393 -1.3560 -1.3560 -1.2847 -1.2847 -0.3900 -0.3900 -0.3491 -0.3491 -0.0549 -0.0549 0.1332 0.1332 0.8898 0.8898 1.0010 1.0010 1.0933 1.0933 1.2410 1.2410 1.4166 1.4166 1.5335 1.5335 1.7384 1.7384 1.8842 1.8842 2.0964 2.0964 7.6360 7.6360 7.9553 7.9553 9.6076 9.6076 9.8263 9.8263 10.0207 10.0207 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2312 0.0000 ( 6309 PWs) bands (ev): -12.3389 -12.3389 -11.8192 -11.8192 -11.4328 -11.4328 -11.2591 -11.2591 -11.0679 -11.0679 -10.9811 -10.9811 -3.0749 -3.0749 -2.3078 -2.3078 -1.8658 -1.8658 -1.1306 -1.1306 -1.0627 -1.0627 -0.8813 -0.8813 -0.3750 -0.3750 0.3398 0.3398 0.4451 0.4451 0.4589 0.4589 0.9721 0.9721 1.0600 1.0600 1.2833 1.2833 1.4521 1.4521 1.5551 1.5551 1.7297 1.7297 1.8364 1.8364 2.1527 2.1527 7.5683 7.5683 8.3294 8.3294 9.7667 9.7667 9.9934 9.9934 10.2457 10.2457 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2312 0.2530 ( 6290 PWs) bands (ev): -12.2944 -12.2944 -11.7952 -11.7952 -11.4153 -11.4153 -11.3240 -11.3240 -11.1085 -11.1085 -10.9936 -10.9936 -3.0400 -3.0400 -2.2355 -2.2355 -1.7676 -1.7676 -1.2471 -1.2471 -0.9219 -0.9219 -0.7299 -0.7299 -0.4140 -0.4140 0.3238 0.3238 0.4277 0.4277 0.5824 0.5824 0.7632 0.7632 1.1609 1.1609 1.2034 1.2034 1.4030 1.4030 1.4886 1.4886 1.6221 1.6221 1.7893 1.7893 1.9918 1.9918 7.7268 7.7268 8.3102 8.3102 10.0333 10.0333 10.1752 10.1752 10.3809 10.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2312-0.5061 ( 6270 PWs) bands (ev): -12.2435 -12.2435 -11.7681 -11.7681 -11.4105 -11.4105 -11.3830 -11.3830 -11.1432 -11.1432 -11.0144 -11.0144 -3.0060 -3.0060 -2.1605 -2.1605 -1.6721 -1.6721 -1.2761 -1.2761 -0.7933 -0.7933 -0.5734 -0.5734 -0.5229 -0.5229 0.3688 0.3688 0.4222 0.4222 0.6457 0.6457 0.8022 0.8022 0.9918 0.9918 1.0085 1.0085 1.3548 1.3548 1.3665 1.3665 1.6774 1.6774 1.7566 1.7566 1.8385 1.8385 7.8573 7.8573 8.2987 8.2987 9.9018 9.9018 10.3359 10.3359 10.7393 10.7393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2312-0.2530 ( 6290 PWs) bands (ev): -12.2944 -12.2944 -11.7952 -11.7952 -11.4153 -11.4153 -11.3240 -11.3240 -11.1085 -11.1085 -10.9936 -10.9936 -3.0400 -3.0400 -2.2355 -2.2355 -1.7676 -1.7676 -1.2471 -1.2471 -0.9219 -0.9219 -0.7299 -0.7299 -0.4140 -0.4140 0.3238 0.3238 0.4277 0.4277 0.5824 0.5824 0.7632 0.7632 1.1609 1.1609 1.2034 1.2034 1.4030 1.4030 1.4886 1.4886 1.6221 1.6221 1.7893 1.7893 1.9918 1.9918 7.7268 7.7268 8.3102 8.3102 10.0333 10.0333 10.1752 10.1752 10.3809 10.3809 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0003-0.0659 ( 6290 PWs) bands (ev): -12.4114 -12.4114 -11.6905 -11.6905 -11.4483 -11.4483 -11.3044 -11.3044 -11.0572 -11.0572 -10.9764 -10.9764 -3.0413 -3.0413 -2.3644 -2.3644 -1.7184 -1.7184 -1.4443 -1.4443 -0.9917 -0.9917 -0.8667 -0.8667 -0.1983 -0.1983 0.0157 0.0157 0.6097 0.6097 0.6917 0.6917 0.9570 0.9570 1.0021 1.0021 1.2267 1.2267 1.3584 1.3584 1.5865 1.5865 1.7254 1.7254 1.8938 1.8938 1.9970 1.9970 7.8362 7.8362 8.1478 8.1478 9.7290 9.7290 10.1592 10.1592 10.6086 10.6086 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0003 0.1871 ( 6287 PWs) bands (ev): -12.3874 -12.3874 -11.6692 -11.6692 -11.4385 -11.4385 -11.3433 -11.3433 -11.0892 -11.0892 -10.9761 -10.9761 -3.0886 -3.0886 -2.3068 -2.3068 -1.6926 -1.6926 -1.5411 -1.5411 -1.0346 -1.0346 -0.7383 -0.7383 -0.1400 -0.1400 0.0581 0.0581 0.5296 0.5296 0.7868 0.7868 0.9589 0.9589 1.0286 1.0286 1.2445 1.2445 1.3635 1.3635 1.4854 1.4854 1.7331 1.7331 1.9306 1.9306 2.0294 2.0294 7.7322 7.7322 8.0694 8.0694 9.6211 9.6211 10.1359 10.1359 10.2087 10.2087 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0003-0.5720 ( 6285 PWs) bands (ev): -12.3240 -12.3240 -11.6623 -11.6623 -11.4464 -11.4464 -11.4158 -11.4158 -11.0932 -11.0932 -10.9947 -10.9947 -3.0815 -3.0815 -2.1599 -2.1599 -1.6829 -1.6829 -1.4117 -1.4117 -0.8399 -0.8399 -0.7859 -0.7859 -0.1354 -0.1354 0.0210 0.0210 0.5098 0.5098 0.7593 0.7593 0.8638 0.8638 1.0325 1.0325 1.1206 1.1206 1.2376 1.2376 1.4920 1.4920 1.6500 1.6500 1.8160 1.8160 1.9642 1.9642 7.7778 7.7778 8.1784 8.1784 9.9155 9.9155 10.1906 10.1906 10.6312 10.6312 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0003-0.3190 ( 6272 PWs) bands (ev): -12.3524 -12.3524 -11.6862 -11.6862 -11.4365 -11.4365 -11.3871 -11.3871 -11.0766 -11.0766 -10.9821 -10.9821 -3.0329 -3.0329 -2.2203 -2.2203 -1.6392 -1.6392 -1.4186 -1.4186 -0.8792 -0.8792 -0.7725 -0.7725 -0.2364 -0.2364 0.0299 0.0299 0.5708 0.5708 0.6900 0.6900 0.7513 0.7513 0.9076 0.9076 1.3002 1.3002 1.3362 1.3362 1.4563 1.4563 1.6917 1.6917 1.7811 1.7811 1.8881 1.8881 7.9633 7.9633 8.1892 8.1892 10.1039 10.1039 10.5322 10.5323 10.5738 10.5738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 5.0175 ev ! total energy = -218.58631790 Ry Harris-Foulkes estimate = -218.58631790 Ry estimated scf accuracy < 2.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -31.17076803 Ry hartree contribution = 36.98847010 Ry xc contribution = -70.54642041 Ry ewald contribution = -153.85759955 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file AlCl3.save init_run : 3.07s CPU 3.19s WALL ( 1 calls) electrons : 95.85s CPU 96.85s WALL ( 1 calls) Called by init_run: wfcinit : 2.77s CPU 2.82s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 80.82s CPU 81.71s WALL ( 9 calls) sum_band : 13.95s CPU 14.03s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.04s CPU 0.04s WALL ( 9 calls) newd : 1.08s CPU 1.11s WALL ( 9 calls) mix_rho : 0.03s CPU 0.03s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.37s CPU 0.42s WALL ( 969 calls) cegterg : 74.52s CPU 75.23s WALL ( 459 calls) Called by sum_band: sum_band:bec : 3.98s CPU 3.98s WALL ( 459 calls) addusdens : 0.57s CPU 0.58s WALL ( 9 calls) Called by *egterg: h_psi : 51.11s CPU 51.66s WALL ( 2114 calls) s_psi : 5.29s CPU 5.31s WALL ( 2114 calls) g_psi : 0.10s CPU 0.10s WALL ( 1604 calls) cdiaghg : 13.82s CPU 13.83s WALL ( 2012 calls) cegterg:over : 2.32s CPU 2.37s WALL ( 1604 calls) cegterg:upda : 1.82s CPU 1.93s WALL ( 1604 calls) cegterg:last : 0.57s CPU 0.59s WALL ( 459 calls) cdiaghg:chol : 0.80s CPU 0.82s WALL ( 2012 calls) cdiaghg:inve : 0.53s CPU 0.51s WALL ( 2012 calls) cdiaghg:para : 0.78s CPU 0.83s WALL ( 4024 calls) Called by h_psi: h_psi:vloc : 41.04s CPU 41.57s WALL ( 2114 calls) h_psi:vnl : 9.94s CPU 9.92s WALL ( 2114 calls) add_vuspsi : 5.49s CPU 5.51s WALL ( 2114 calls) General routines calbec : 5.92s CPU 5.92s WALL ( 2573 calls) fft : 0.11s CPU 0.10s WALL ( 273 calls) ffts : 0.02s CPU 0.02s WALL ( 72 calls) fftw : 45.82s CPU 46.32s WALL ( 355800 calls) interpolate : 0.04s CPU 0.04s WALL ( 72 calls) Parallel routines fft_scatter : 14.62s CPU 14.67s WALL ( 356145 calls) PWSCF : 1m43.83s CPU 1m46.88s WALL This run was terminated on: 18:36:43 24Dec2016 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=