Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 10: 6:44 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 74 74 20 3626 3626 506 Max 75 75 21 3634 3634 511 Sum 5389 5389 1459 261403 261403 36661 bravais-lattice index = 14 lattice parameter (alat) = 13.7781 a.u. unit-cell volume = 1849.4880 (a.u.)^3 number of atoms/cell = 15 number of atomic types = 3 number of electrons = 82.00 number of Kohn-Sham states= 98 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 13.778084 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 celldm(6)= 0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.500000 0.866025 0.000000 ) a(3) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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. # 3 for Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) Li 3.00 6.94100 Li( 1.00) 12 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 = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 261403 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 922, 98) NL pseudopotentials 2.74 Mb ( 461, 390) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 3632) G-vector shells 0.01 Mb ( 1076) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.51 Mb ( 922, 392) Each subspace H/S matrix 0.06 Mb ( 65, 65) Each matrix 1.17 Mb ( 390, 2, 98) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 81.97176, renormalised to 82.00000 Starting wfc are 142 randomized atomic wfcs total cpu time spent up to now is 10.3 secs per-process dynamical memory: 80.7 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.19E-04, avg # of iterations = 3.8 total cpu time spent up to now is 41.8 secs total energy = -428.85100282 Ry Harris-Foulkes estimate = -428.92907432 Ry estimated scf accuracy < 0.23350304 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 2.1 total cpu time spent up to now is 57.0 secs total energy = -428.77394312 Ry Harris-Foulkes estimate = -428.93748068 Ry estimated scf accuracy < 0.34706185 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.4 total cpu time spent up to now is 71.3 secs total energy = -428.85127255 Ry Harris-Foulkes estimate = -428.96582633 Ry estimated scf accuracy < 0.45977776 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-04, avg # of iterations = 3.0 total cpu time spent up to now is 84.9 secs total energy = -428.89775543 Ry Harris-Foulkes estimate = -428.89876124 Ry estimated scf accuracy < 0.00704577 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-06, avg # of iterations = 6.7 total cpu time spent up to now is 103.7 secs total energy = -428.89883477 Ry Harris-Foulkes estimate = -428.89894036 Ry estimated scf accuracy < 0.00020128 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.45E-07, avg # of iterations = 5.2 total cpu time spent up to now is 121.2 secs total energy = -428.89888800 Ry Harris-Foulkes estimate = -428.89889429 Ry estimated scf accuracy < 0.00002941 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.59E-08, avg # of iterations = 2.2 total cpu time spent up to now is 136.1 secs total energy = -428.89889222 Ry Harris-Foulkes estimate = -428.89889252 Ry estimated scf accuracy < 0.00000112 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-09, avg # of iterations = 3.1 total cpu time spent up to now is 152.1 secs total energy = -428.89889250 Ry Harris-Foulkes estimate = -428.89889256 Ry estimated scf accuracy < 0.00000015 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.88E-10, avg # of iterations = 2.9 total cpu time spent up to now is 167.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32647 PWs) bands (ev): -41.9270 -41.9270 -41.9253 -41.9253 -41.9253 -41.9253 -41.9253 -41.9253 -41.9246 -41.9246 -41.9246 -41.9246 -11.8905 -11.8905 -11.3159 -11.3159 -11.3143 -11.3143 -11.3143 -11.3143 -11.1865 -11.1865 -11.1113 -11.1113 -11.1113 -11.1113 -11.0008 -11.0008 -1.5813 -1.5813 -1.2579 -1.2579 -1.2579 -1.2579 -1.2517 -1.2517 -1.2183 -1.2183 -1.2134 -1.2134 -1.2134 -1.2134 0.4349 0.4349 0.4349 0.4349 0.4913 0.4913 0.4913 0.4913 0.4989 0.4989 0.4991 0.4991 0.5678 0.5678 0.5678 0.5678 1.1912 1.1912 1.2469 1.2469 1.2537 1.2537 1.2537 1.2537 1.3183 1.3183 1.3183 1.3183 1.4576 1.4576 1.5931 1.5931 1.5931 1.5931 3.8249 3.8249 3.8249 3.8249 3.9105 3.9105 4.9686 4.9686 4.9686 4.9686 7.6922 7.6922 8.3528 8.3528 8.6070 8.6070 8.6132 8.6132 8.6132 8.6132 8.7826 8.7826 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 32634 PWs) bands (ev): -41.9268 -41.9268 -41.9256 -41.9256 -41.9252 -41.9252 -41.9252 -41.9252 -41.9247 -41.9247 -41.9247 -41.9247 -11.8212 -11.8212 -11.3899 -11.3899 -11.2902 -11.2902 -11.2892 -11.2892 -11.1722 -11.1722 -11.1399 -11.1399 -11.1398 -11.1398 -11.0298 -11.0298 -1.4211 -1.4211 -1.1410 -1.1410 -1.1360 -1.1360 -1.0515 -1.0515 -1.0493 -1.0493 -1.0464 -1.0464 -0.9676 -0.9676 0.2733 0.2733 0.2741 0.2741 0.3452 0.3452 0.3989 0.3989 0.4069 0.4069 0.5660 0.5660 0.5964 0.5964 0.6041 0.6041 0.8311 0.8311 1.0055 1.0055 1.0396 1.0396 1.0852 1.0852 1.1636 1.1636 1.2301 1.2301 1.2916 1.2916 1.4730 1.4730 1.5536 1.5536 3.8351 3.8351 3.8497 3.8497 3.9303 3.9303 4.9064 4.9064 4.9073 4.9073 8.2200 8.2200 8.6608 8.6608 9.0577 9.0577 9.1533 9.1533 9.1754 9.1755 9.1787 9.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 32586 PWs) bands (ev): -41.9261 -41.9261 -41.9261 -41.9261 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -11.7013 -11.7013 -11.5232 -11.5232 -11.2469 -11.2469 -11.2459 -11.2459 -11.1865 -11.1865 -11.1865 -11.1865 -11.1213 -11.1213 -11.0877 -11.0877 -1.2320 -1.2320 -0.9739 -0.9739 -0.9658 -0.9658 -0.8484 -0.8484 -0.8470 -0.8470 -0.8257 -0.8257 -0.3911 -0.3911 0.1138 0.1138 0.1172 0.1172 0.1178 0.1178 0.1835 0.1835 0.1904 0.1904 0.2798 0.2798 0.4950 0.4950 0.6493 0.6493 0.6665 0.6665 0.7519 0.7519 0.8140 0.8140 0.8144 0.8144 0.9410 0.9410 1.2373 1.2373 1.3068 1.3068 1.4081 1.4081 1.4939 1.4939 3.8428 3.8428 3.8713 3.8713 3.9476 3.9476 4.8542 4.8542 4.8564 4.8564 8.8589 8.8589 8.8695 8.8695 9.4950 9.4950 9.8314 9.8317 9.8465 9.8473 9.8481 9.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 32634 PWs) bands (ev): -41.9268 -41.9268 -41.9256 -41.9256 -41.9252 -41.9252 -41.9252 -41.9252 -41.9247 -41.9247 -41.9247 -41.9247 -11.8212 -11.8212 -11.3899 -11.3899 -11.2902 -11.2902 -11.2892 -11.2892 -11.1722 -11.1722 -11.1399 -11.1399 -11.1398 -11.1398 -11.0298 -11.0298 -1.4211 -1.4211 -1.1410 -1.1410 -1.1360 -1.1360 -1.0515 -1.0515 -1.0493 -1.0493 -1.0464 -1.0464 -0.9676 -0.9676 0.2733 0.2733 0.2741 0.2741 0.3452 0.3452 0.3989 0.3989 0.4069 0.4069 0.5660 0.5660 0.5964 0.5964 0.6041 0.6041 0.8311 0.8311 1.0055 1.0055 1.0396 1.0396 1.0852 1.0852 1.1636 1.1636 1.2301 1.2301 1.2916 1.2916 1.4730 1.4730 1.5536 1.5536 3.8351 3.8351 3.8497 3.8497 3.9303 3.9303 4.9064 4.9064 4.9073 4.9073 8.2200 8.2200 8.6608 8.6608 9.0577 9.0577 9.1533 9.1533 9.1754 9.1755 9.1787 9.1787 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 32655 PWs) bands (ev): -41.9267 -41.9267 -41.9253 -41.9253 -41.9253 -41.9253 -41.9253 -41.9253 -41.9249 -41.9249 -41.9246 -41.9246 -11.7975 -11.7975 -11.3417 -11.3417 -11.3138 -11.3138 -11.3128 -11.3128 -11.1981 -11.1981 -11.1851 -11.1851 -11.1152 -11.1152 -11.0168 -11.0168 -1.3510 -1.3510 -1.0569 -1.0569 -1.0487 -1.0487 -1.0304 -1.0304 -0.9889 -0.9889 -0.9888 -0.9888 -0.8929 -0.8929 0.1588 0.1588 0.1612 0.1612 0.2734 0.2734 0.4807 0.4807 0.4858 0.4858 0.4922 0.4922 0.5662 0.5662 0.6344 0.6344 0.7917 0.7917 0.8180 0.8180 0.8323 0.8323 1.0806 1.0806 1.2344 1.2344 1.2596 1.2596 1.2818 1.2818 1.4000 1.4000 1.4533 1.4533 3.8224 3.8224 3.8684 3.8684 3.9441 3.9441 4.7911 4.7911 4.9651 4.9651 8.4488 8.4488 8.9885 8.9885 9.0541 9.0541 9.2990 9.2990 9.3035 9.3035 9.3162 9.3162 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 32624 PWs) bands (ev): -41.9262 -41.9262 -41.9258 -41.9258 -41.9252 -41.9252 -41.9252 -41.9252 -41.9250 -41.9250 -41.9247 -41.9247 -11.6767 -11.6767 -11.4553 -11.4553 -11.3319 -11.3319 -11.2873 -11.2873 -11.2328 -11.2328 -11.1446 -11.1446 -11.1293 -11.1293 -11.0500 -11.0500 -1.1375 -1.1375 -0.8516 -0.8516 -0.8419 -0.8419 -0.7545 -0.7545 -0.7250 -0.7250 -0.6066 -0.6066 -0.5071 -0.5071 -0.1418 -0.1418 -0.1286 -0.1286 -0.0456 -0.0456 0.1250 0.1250 0.2732 0.2732 0.4248 0.4248 0.5024 0.5024 0.5135 0.5135 0.6682 0.6682 0.6891 0.6891 0.8402 0.8402 0.9116 0.9116 1.0436 1.0436 1.0782 1.0782 1.1833 1.1833 1.2836 1.2836 1.4290 1.4290 3.8408 3.8408 3.8838 3.8838 3.9612 3.9612 4.7334 4.7334 4.9071 4.9071 9.2458 9.2458 9.3317 9.3317 9.6147 9.6147 9.9462 9.9463 10.0053 10.0053 10.1823 10.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 32644 PWs) bands (ev): -41.9264 -41.9264 -41.9257 -41.9257 -41.9253 -41.9253 -41.9250 -41.9250 -41.9249 -41.9249 -41.9247 -41.9247 -11.7229 -11.7229 -11.4226 -11.4226 -11.3662 -11.3662 -11.2465 -11.2465 -11.1864 -11.1864 -11.1744 -11.1744 -11.1239 -11.1239 -11.0561 -11.0561 -1.2271 -1.2271 -0.9956 -0.9956 -0.8599 -0.8599 -0.8250 -0.8250 -0.8130 -0.8130 -0.7986 -0.7986 -0.6639 -0.6639 -0.1896 -0.1896 0.1054 0.1054 0.2456 0.2456 0.2566 0.2566 0.3428 0.3428 0.3725 0.3725 0.4939 0.4939 0.5811 0.5811 0.7182 0.7182 0.7206 0.7206 0.9764 0.9764 1.0025 1.0025 1.0706 1.0706 1.1167 1.1167 1.1556 1.1556 1.1884 1.1884 1.5108 1.5108 3.8529 3.8529 3.8670 3.8670 3.9494 3.9494 4.8353 4.8353 4.8529 4.8529 8.8927 8.8927 9.2926 9.2926 9.4064 9.4064 9.5070 9.5070 9.8869 9.8869 9.8907 9.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 32586 PWs) bands (ev): -41.9261 -41.9261 -41.9261 -41.9261 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -41.9249 -11.7013 -11.7013 -11.5232 -11.5232 -11.2469 -11.2469 -11.2459 -11.2459 -11.1865 -11.1865 -11.1865 -11.1865 -11.1213 -11.1213 -11.0877 -11.0877 -1.2320 -1.2320 -0.9739 -0.9739 -0.9658 -0.9658 -0.8484 -0.8484 -0.8470 -0.8470 -0.8257 -0.8257 -0.3911 -0.3911 0.1138 0.1138 0.1172 0.1172 0.1178 0.1178 0.1835 0.1835 0.1904 0.1904 0.2798 0.2798 0.4950 0.4950 0.6493 0.6493 0.6665 0.6665 0.7519 0.7519 0.8140 0.8140 0.8144 0.8144 0.9410 0.9410 1.2373 1.2373 1.3068 1.3068 1.4081 1.4081 1.4939 1.4939 3.8429 3.8429 3.8713 3.8713 3.9476 3.9476 4.8542 4.8542 4.8564 4.8564 8.8589 8.8589 8.8695 8.8695 9.4950 9.4950 9.8314 9.8316 9.8468 9.8476 9.8486 9.8492 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 32624 PWs) bands (ev): -41.9262 -41.9262 -41.9258 -41.9258 -41.9252 -41.9252 -41.9252 -41.9252 -41.9250 -41.9250 -41.9247 -41.9247 -11.6767 -11.6767 -11.4553 -11.4553 -11.3319 -11.3319 -11.2873 -11.2873 -11.2328 -11.2328 -11.1446 -11.1446 -11.1293 -11.1293 -11.0500 -11.0500 -1.1375 -1.1375 -0.8516 -0.8516 -0.8419 -0.8419 -0.7545 -0.7545 -0.7250 -0.7250 -0.6066 -0.6066 -0.5071 -0.5071 -0.1418 -0.1418 -0.1286 -0.1286 -0.0456 -0.0456 0.1250 0.1250 0.2732 0.2732 0.4248 0.4248 0.5024 0.5024 0.5135 0.5135 0.6682 0.6682 0.6891 0.6891 0.8402 0.8402 0.9116 0.9116 1.0436 1.0436 1.0782 1.0782 1.1833 1.1833 1.2837 1.2837 1.4290 1.4290 3.8408 3.8408 3.8838 3.8838 3.9612 3.9612 4.7334 4.7334 4.9071 4.9071 9.2458 9.2458 9.3317 9.3317 9.6147 9.6147 9.9462 9.9463 10.0053 10.0053 10.1823 10.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 32804 PWs) bands (ev): -41.9262 -41.9262 -41.9254 -41.9254 -41.9254 -41.9254 -41.9254 -41.9254 -41.9254 -41.9254 -41.9246 -41.9246 -11.6270 -11.6270 -11.4503 -11.4503 -11.3123 -11.3123 -11.3112 -11.3112 -11.2948 -11.2948 -11.1836 -11.1836 -11.1191 -11.1191 -11.0182 -11.0182 -1.0459 -1.0459 -0.6481 -0.6481 -0.6426 -0.6426 -0.5853 -0.5853 -0.5846 -0.5846 -0.5643 -0.5643 -0.3825 -0.3825 -0.3464 -0.3464 -0.2441 -0.2441 -0.1093 -0.1093 0.1080 0.1080 0.1208 0.1208 0.2123 0.2123 0.4316 0.4316 0.4320 0.4320 0.4788 0.4788 0.5017 0.5017 0.9172 0.9172 0.9592 0.9592 0.9902 0.9902 1.0334 1.0334 1.2688 1.2688 1.3411 1.3411 1.3481 1.3481 3.8171 3.8171 3.9042 3.9042 3.9785 3.9785 4.6202 4.6202 4.9618 4.9618 9.4469 9.4469 9.7603 9.7603 9.8426 9.8426 10.0356 10.0356 10.1537 10.1537 10.1572 10.1572 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 32624 PWs) bands (ev): -41.9262 -41.9262 -41.9258 -41.9258 -41.9252 -41.9252 -41.9252 -41.9252 -41.9250 -41.9250 -41.9247 -41.9247 -11.6767 -11.6767 -11.4553 -11.4553 -11.3319 -11.3319 -11.2873 -11.2873 -11.2328 -11.2328 -11.1446 -11.1446 -11.1293 -11.1293 -11.0500 -11.0500 -1.1375 -1.1375 -0.8516 -0.8516 -0.8419 -0.8419 -0.7545 -0.7545 -0.7250 -0.7250 -0.6066 -0.6066 -0.5071 -0.5071 -0.1418 -0.1418 -0.1286 -0.1286 -0.0456 -0.0456 0.1250 0.1250 0.2732 0.2732 0.4248 0.4248 0.5024 0.5024 0.5135 0.5135 0.6682 0.6682 0.6891 0.6891 0.8402 0.8402 0.9116 0.9116 1.0436 1.0436 1.0782 1.0782 1.1833 1.1833 1.2836 1.2836 1.4290 1.4290 3.8408 3.8408 3.8838 3.8838 3.9612 3.9612 4.7334 4.7334 4.9071 4.9071 9.2458 9.2458 9.3317 9.3317 9.6147 9.6147 9.9462 9.9463 10.0053 10.0053 10.1823 10.1823 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 32644 PWs) bands (ev): -41.9264 -41.9264 -41.9257 -41.9257 -41.9253 -41.9253 -41.9250 -41.9250 -41.9249 -41.9249 -41.9247 -41.9247 -11.7229 -11.7229 -11.4226 -11.4226 -11.3662 -11.3662 -11.2465 -11.2465 -11.1864 -11.1864 -11.1744 -11.1744 -11.1239 -11.1239 -11.0561 -11.0561 -1.2271 -1.2271 -0.9956 -0.9956 -0.8599 -0.8599 -0.8250 -0.8250 -0.8130 -0.8130 -0.7986 -0.7986 -0.6639 -0.6639 -0.1896 -0.1896 0.1054 0.1054 0.2456 0.2456 0.2566 0.2566 0.3428 0.3428 0.3725 0.3725 0.4939 0.4939 0.5811 0.5811 0.7182 0.7182 0.7206 0.7206 0.9764 0.9764 1.0025 1.0025 1.0706 1.0706 1.1167 1.1167 1.1556 1.1556 1.1884 1.1884 1.5108 1.5108 3.8529 3.8529 3.8670 3.8670 3.9494 3.9494 4.8353 4.8353 4.8529 4.8529 8.8927 8.8927 9.2926 9.2926 9.4064 9.4064 9.5070 9.5070 9.8869 9.8869 9.8907 9.8907 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 32596 PWs) bands (ev): -41.9259 -41.9259 -41.9259 -41.9259 -41.9253 -41.9253 -41.9253 -41.9253 -41.9248 -41.9248 -41.9248 -41.9248 -11.6188 -11.6188 -11.4004 -11.4004 -11.3997 -11.3997 -11.3832 -11.3832 -11.1871 -11.1871 -11.1636 -11.1636 -11.0821 -11.0821 -11.0818 -11.0818 -1.0276 -1.0276 -0.6827 -0.6827 -0.6689 -0.6689 -0.6210 -0.6210 -0.5497 -0.5497 -0.3561 -0.3561 -0.3535 -0.3535 -0.3054 -0.3054 -0.2994 -0.2994 -0.1828 -0.1828 -0.1799 -0.1799 -0.1627 -0.1627 0.4134 0.4134 0.5518 0.5518 0.5948 0.5948 0.7156 0.7156 0.7277 0.7277 0.8364 0.8364 0.8705 0.8705 0.8774 0.8774 1.0020 1.0020 1.2455 1.2455 1.2544 1.2544 1.2571 1.2571 3.8556 3.8556 3.8807 3.8807 3.9691 3.9691 4.7081 4.7081 4.8850 4.8850 9.7305 9.7305 10.0106 10.0106 10.0127 10.0127 10.0417 10.0417 10.0495 10.0496 10.5301 10.5318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 4.3025 ev ! total energy = -428.89889253 Ry Harris-Foulkes estimate = -428.89889253 Ry estimated scf accuracy < 7.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -104.49618357 Ry hartree contribution = 81.86107786 Ry xc contribution = -139.64203755 Ry ewald contribution = -266.62174928 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file Li6FeCl8.save init_run : 7.24s CPU 7.46s WALL ( 1 calls) electrons : 155.40s CPU 157.64s WALL ( 1 calls) Called by init_run: wfcinit : 6.69s CPU 6.80s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 132.82s CPU 133.66s WALL ( 10 calls) sum_band : 20.94s CPU 21.66s WALL ( 10 calls) v_of_rho : 0.15s CPU 0.16s WALL ( 10 calls) v_h : 0.02s CPU 0.02s WALL ( 10 calls) v_xc : 0.13s CPU 0.15s WALL ( 10 calls) newd : 1.50s CPU 2.19s WALL ( 10 calls) mix_rho : 0.08s CPU 0.09s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.50s WALL ( 273 calls) cegterg : 125.44s CPU 126.23s WALL ( 130 calls) Called by sum_band: sum_band:bec : 1.46s CPU 1.45s WALL ( 130 calls) addusdens : 0.69s CPU 1.31s WALL ( 10 calls) Called by *egterg: h_psi : 98.21s CPU 98.99s WALL ( 619 calls) s_psi : 4.95s CPU 4.89s WALL ( 619 calls) g_psi : 0.08s CPU 0.11s WALL ( 476 calls) cdiaghg : 16.32s CPU 16.35s WALL ( 593 calls) cegterg:over : 4.18s CPU 4.19s WALL ( 476 calls) cegterg:upda : 3.54s CPU 3.55s WALL ( 476 calls) cegterg:last : 1.28s CPU 1.28s WALL ( 130 calls) cdiaghg:chol : 0.60s CPU 0.60s WALL ( 593 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 593 calls) cdiaghg:para : 1.06s CPU 1.01s WALL ( 1186 calls) Called by h_psi: h_psi:vloc : 87.42s CPU 88.12s WALL ( 619 calls) h_psi:vnl : 10.60s CPU 10.64s WALL ( 619 calls) add_vuspsi : 5.22s CPU 5.29s WALL ( 619 calls) General routines calbec : 7.23s CPU 7.23s WALL ( 749 calls) fft : 0.33s CPU 0.33s WALL ( 192 calls) fftw : 99.87s CPU 100.61s WALL ( 160748 calls) Parallel routines fft_scatter : 53.33s CPU 53.54s WALL ( 160940 calls) PWSCF : 2m52.76s CPU 3m 0.87s WALL This run was terminated on: 10: 9:45 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=