Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12: 8:16 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 Cu.rel-pbe-dn-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 58 58 15 2492 2492 352 Max 59 59 16 2498 2498 357 Sum 4195 4195 1147 179543 179543 25605 bravais-lattice index = 14 lattice parameter (alat) = 13.7993 a.u. unit-cell volume = 1858.0571 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.799330 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 Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1211 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cu read from file: /users/gautes/Pseudo/Cu.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: bfb9b73be46f5385f72b338ff57911ad Pseudo is Ultrasoft + core correction, Zval = 11.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1199 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 Cr 14.00 51.99610 Cr( 1.00) Se 6.00 78.96000 Se( 1.00) Cu 11.00 63.54600 Cu( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 -0.0000000 ) f =( 1.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) 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 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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: 179543 G-vectors FFT dimensions: ( 80, 80, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.48 Mb ( 636, 152) NL pseudopotentials 1.53 Mb ( 318, 316) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.02 Mb ( 2494) G-vector shells 0.01 Mb ( 789) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.90 Mb ( 636, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 1.47 Mb ( 316, 2, 152) Arrays for rho mixing 1.56 Mb ( 12800, 8) Initial potential from superposition of free atoms starting charge 125.99328, renormalised to 126.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 7.5 secs per-process dynamical memory: 73.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 23.4 secs total energy = -1089.85637623 Ry Harris-Foulkes estimate = -1099.04085501 Ry estimated scf accuracy < 10.80488605 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 4.4 total cpu time spent up to now is 46.0 secs total energy = -1077.48000169 Ry Harris-Foulkes estimate = -1135.12654309 Ry estimated scf accuracy < 343.92744458 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 3.2 total cpu time spent up to now is 64.1 secs total energy = -1091.94880523 Ry Harris-Foulkes estimate = -1103.47750164 Ry estimated scf accuracy < 54.61758154 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-03, avg # of iterations = 3.0 total cpu time spent up to now is 79.0 secs total energy = -1097.32236630 Ry Harris-Foulkes estimate = -1097.62194238 Ry estimated scf accuracy < 2.55680065 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-03, avg # of iterations = 1.2 total cpu time spent up to now is 90.4 secs total energy = -1097.40434605 Ry Harris-Foulkes estimate = -1097.45198922 Ry estimated scf accuracy < 0.73420108 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 3.2 total cpu time spent up to now is 103.0 secs total energy = -1097.33855361 Ry Harris-Foulkes estimate = -1097.52319938 Ry estimated scf accuracy < 4.92270028 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 2.8 total cpu time spent up to now is 115.7 secs total energy = -1097.41581885 Ry Harris-Foulkes estimate = -1097.47807441 Ry estimated scf accuracy < 1.06398954 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.83E-04, avg # of iterations = 1.0 total cpu time spent up to now is 127.0 secs total energy = -1097.31862189 Ry Harris-Foulkes estimate = -1097.42581927 Ry estimated scf accuracy < 0.55925145 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.44E-04, avg # of iterations = 2.4 total cpu time spent up to now is 139.3 secs total energy = -1097.37993949 Ry Harris-Foulkes estimate = -1097.38279593 Ry estimated scf accuracy < 0.03574223 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.84E-05, avg # of iterations = 3.0 total cpu time spent up to now is 152.6 secs total energy = -1097.38103190 Ry Harris-Foulkes estimate = -1097.38245805 Ry estimated scf accuracy < 0.01003150 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-06, avg # of iterations = 2.5 total cpu time spent up to now is 164.8 secs total energy = -1097.38160234 Ry Harris-Foulkes estimate = -1097.38166558 Ry estimated scf accuracy < 0.00048491 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.85E-07, avg # of iterations = 6.0 total cpu time spent up to now is 180.9 secs total energy = -1097.38167563 Ry Harris-Foulkes estimate = -1097.38169353 Ry estimated scf accuracy < 0.00014163 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-07, avg # of iterations = 1.7 total cpu time spent up to now is 192.5 secs total energy = -1097.38168055 Ry Harris-Foulkes estimate = -1097.38168473 Ry estimated scf accuracy < 0.00002679 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-08, avg # of iterations = 3.2 total cpu time spent up to now is 205.4 secs total energy = -1097.38168308 Ry Harris-Foulkes estimate = -1097.38168351 Ry estimated scf accuracy < 0.00000135 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.07E-09, avg # of iterations = 3.8 total cpu time spent up to now is 221.3 secs total energy = -1097.38168339 Ry Harris-Foulkes estimate = -1097.38168349 Ry estimated scf accuracy < 0.00000084 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 1.1 total cpu time spent up to now is 232.6 secs total energy = -1097.38168336 Ry Harris-Foulkes estimate = -1097.38168348 Ry estimated scf accuracy < 0.00000417 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.67E-10, avg # of iterations = 1.0 total cpu time spent up to now is 243.9 secs total energy = -1097.38168342 Ry Harris-Foulkes estimate = -1097.38168343 Ry estimated scf accuracy < 0.00000020 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.62E-10, avg # of iterations = 1.4 total cpu time spent up to now is 255.4 secs total energy = -1097.38168343 Ry Harris-Foulkes estimate = -1097.38168343 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-11, avg # of iterations = 3.1 total cpu time spent up to now is 269.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22371 PWs) bands (ev): -62.8188 -62.8188 -62.8188 -62.8188 -62.8188 -62.8188 -62.8183 -62.8183 -34.8915 -34.8915 -34.8905 -34.8905 -34.8905 -34.8905 -34.8834 -34.8834 -33.9436 -33.9436 -33.9398 -33.9398 -33.9302 -33.9302 -33.9302 -33.9302 -33.8862 -33.8862 -33.8862 -33.8862 -33.8812 -33.8812 -33.8812 -33.8812 -5.8658 -5.8658 -4.5817 -4.5817 -4.3594 -4.3594 -4.3576 -4.3576 -4.3576 -4.3576 -4.2230 -4.2230 -4.2210 -4.2210 -4.2209 -4.2209 1.9509 1.9509 2.7226 2.7226 2.8395 2.8395 2.8395 2.8395 2.8558 2.8558 3.6523 3.6523 3.6524 3.6524 4.7806 4.7806 4.7896 4.7896 4.7896 4.7896 4.9875 4.9875 4.9875 4.9875 5.1115 5.1115 5.1619 5.1619 5.1619 5.1619 5.7351 5.7351 5.8457 5.8457 5.8457 5.8457 6.0702 6.0702 6.0702 6.0702 6.2319 6.2319 6.2319 6.2319 6.4472 6.4472 6.4472 6.4472 6.5053 6.5053 6.5636 6.5636 6.7336 6.7336 6.7336 6.7336 6.9362 6.9362 6.9362 6.9362 6.9573 6.9573 7.5474 7.5474 7.7251 7.7251 7.7251 7.7251 8.2754 8.2754 8.2754 8.2754 8.2936 8.2936 8.5384 8.5384 8.6777 8.6777 8.6777 8.6777 8.6834 8.6834 8.7841 8.7841 8.8150 8.8150 8.8150 8.8150 8.9136 8.9136 8.9136 8.9136 11.0879 11.0879 11.1474 11.1474 11.1474 11.1474 11.1519 11.1519 11.2540 11.2540 11.2540 11.2540 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.2826 0.2826 0.2825 0.2825 0.2056 0.2056 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3062 ( 22496 PWs) bands (ev): -62.8210 -62.8210 -62.8208 -62.8208 -62.8208 -62.8208 -62.8206 -62.8206 -34.8916 -34.8916 -34.8908 -34.8908 -34.8902 -34.8902 -34.8845 -34.8845 -33.9430 -33.9430 -33.9393 -33.9393 -33.9322 -33.9322 -33.9304 -33.9304 -33.8867 -33.8867 -33.8858 -33.8858 -33.8823 -33.8823 -33.8816 -33.8816 -5.7136 -5.7136 -4.7275 -4.7275 -4.4497 -4.4497 -4.3543 -4.3543 -4.3522 -4.3522 -4.2516 -4.2516 -4.2358 -4.2358 -4.2353 -4.2353 2.2682 2.2682 2.8692 2.8692 3.0510 3.0510 3.0614 3.0614 3.2838 3.2838 3.7782 3.7782 3.7873 3.7873 4.6607 4.6607 4.7565 4.7565 4.7622 4.7622 4.8287 4.8287 4.8435 4.8435 4.8963 4.8963 5.2224 5.2224 5.2640 5.2640 5.5876 5.5876 5.6579 5.6579 5.6861 5.6861 5.7880 5.7880 5.8278 5.8278 5.8863 5.8863 6.1244 6.1244 6.1259 6.1259 6.2261 6.2261 6.2677 6.2677 6.7556 6.7556 6.8155 6.8155 6.8729 6.8729 6.9154 6.9154 7.0478 7.0478 7.0496 7.0496 7.3040 7.3040 7.9005 7.9005 7.9176 7.9176 8.0100 8.0100 8.1306 8.1306 8.1622 8.1622 8.6307 8.6307 8.6732 8.6732 8.6792 8.6792 8.6980 8.6980 8.7192 8.7192 8.7661 8.7661 8.8866 8.8866 8.9598 8.9598 9.0012 9.0012 10.5363 10.5363 10.6752 10.6752 10.6904 10.6904 10.8836 10.8836 10.8956 10.8956 10.9204 10.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9256 0.9256 0.3542 0.3542 0.2603 0.2603 0.0812 0.0812 0.0183 0.0183 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.6124 ( 22454 PWs) bands (ev): -62.8209 -62.8209 -62.8200 -62.8200 -62.8196 -62.8196 -62.8196 -62.8196 -34.8913 -34.8913 -34.8906 -34.8906 -34.8891 -34.8891 -34.8856 -34.8856 -33.9422 -33.9422 -33.9360 -33.9360 -33.9360 -33.9360 -33.9301 -33.9301 -33.8869 -33.8869 -33.8842 -33.8842 -33.8838 -33.8838 -33.8813 -33.8813 -5.4180 -5.4180 -5.0974 -5.0974 -4.4048 -4.4048 -4.3483 -4.3483 -4.3447 -4.3447 -4.3310 -4.3310 -4.2517 -4.2517 -4.2508 -4.2508 2.7744 2.7744 2.9592 2.9592 3.3617 3.3617 3.3641 3.3641 3.7852 3.7852 3.9220 3.9220 3.9658 3.9658 4.4014 4.4014 4.5199 4.5199 4.5247 4.5247 4.8340 4.8340 4.8432 4.8432 5.0256 5.0256 5.1322 5.1322 5.1793 5.1793 5.2043 5.2043 5.3895 5.3895 5.3955 5.3955 5.5833 5.5833 5.6328 5.6328 5.6820 5.6820 5.9434 5.9434 5.9605 5.9605 6.1945 6.1945 6.2119 6.2119 6.4178 6.4178 6.6563 6.6563 7.0156 7.0156 7.0303 7.0303 7.1010 7.1010 7.2420 7.2420 7.2447 7.2447 7.8217 7.8217 7.9160 7.9160 8.1280 8.1280 8.1322 8.1322 8.4294 8.4294 8.4324 8.4324 8.6675 8.6675 8.6740 8.6740 8.7234 8.7234 8.8060 8.8060 8.8097 8.8097 8.9193 8.9193 8.9299 8.9299 8.9313 8.9313 10.1882 10.1882 10.4308 10.4308 10.4566 10.4566 10.5300 10.5300 10.5865 10.5865 10.6318 10.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4547 0.4547 0.3404 0.3404 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1021 ( 22496 PWs) bands (ev): -62.8210 -62.8210 -62.8208 -62.8208 -62.8208 -62.8208 -62.8206 -62.8206 -34.8916 -34.8916 -34.8908 -34.8908 -34.8902 -34.8902 -34.8845 -34.8845 -33.9430 -33.9430 -33.9393 -33.9393 -33.9322 -33.9322 -33.9304 -33.9304 -33.8867 -33.8867 -33.8858 -33.8858 -33.8824 -33.8824 -33.8816 -33.8816 -5.7136 -5.7136 -4.7275 -4.7275 -4.4497 -4.4497 -4.3543 -4.3543 -4.3522 -4.3522 -4.2516 -4.2516 -4.2358 -4.2358 -4.2353 -4.2353 2.2682 2.2682 2.8692 2.8692 3.0510 3.0510 3.0614 3.0614 3.2837 3.2837 3.7782 3.7782 3.7873 3.7873 4.6607 4.6607 4.7565 4.7565 4.7622 4.7622 4.8287 4.8287 4.8435 4.8435 4.8963 4.8963 5.2224 5.2224 5.2640 5.2640 5.5876 5.5876 5.6579 5.6579 5.6861 5.6861 5.7880 5.7880 5.8278 5.8278 5.8863 5.8863 6.1244 6.1244 6.1259 6.1259 6.2261 6.2261 6.2677 6.2677 6.7556 6.7556 6.8155 6.8155 6.8729 6.8729 6.9154 6.9154 7.0478 7.0478 7.0496 7.0496 7.3040 7.3040 7.9005 7.9005 7.9176 7.9176 8.0100 8.0100 8.1306 8.1306 8.1622 8.1622 8.6307 8.6307 8.6732 8.6732 8.6792 8.6792 8.6980 8.6980 8.7192 8.7192 8.7661 8.7661 8.8866 8.8866 8.9598 8.9598 9.0012 9.0012 10.5363 10.5363 10.6752 10.6752 10.6904 10.6904 10.8835 10.8835 10.8955 10.8955 10.9204 10.9204 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9256 0.9256 0.3541 0.3541 0.2604 0.2604 0.0812 0.0812 0.0183 0.0183 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2041 ( 22468 PWs) bands (ev): -62.8205 -62.8205 -62.8204 -62.8204 -62.8204 -62.8204 -62.8199 -62.8199 -34.8914 -34.8914 -34.8908 -34.8908 -34.8899 -34.8899 -34.8847 -34.8847 -33.9424 -33.9424 -33.9394 -33.9394 -33.9316 -33.9316 -33.9313 -33.9313 -33.8861 -33.8861 -33.8861 -33.8861 -33.8821 -33.8821 -33.8820 -33.8820 -5.6626 -5.6626 -4.6740 -4.6740 -4.4330 -4.4330 -4.4285 -4.4285 -4.4276 -4.4276 -4.4160 -4.4160 -4.1626 -4.1626 -4.1611 -4.1611 2.3892 2.3892 2.9241 2.9241 3.2189 3.2189 3.2245 3.2245 3.2433 3.2433 3.8285 3.8285 3.8649 3.8649 4.4910 4.4910 4.7152 4.7152 4.7506 4.7506 4.7588 4.7588 4.9420 4.9420 4.9905 4.9905 5.2322 5.2322 5.2376 5.2376 5.4309 5.4309 5.5405 5.5405 5.5912 5.5912 5.6250 5.6250 5.7056 5.7056 6.1477 6.1477 6.1616 6.1616 6.1815 6.1815 6.2408 6.2408 6.3493 6.3493 6.5772 6.5772 6.6481 6.6481 6.8101 6.8101 6.8444 6.8444 6.9918 6.9918 6.9939 6.9939 7.3361 7.3361 7.7027 7.7027 7.8002 7.8002 8.0949 8.0949 8.1932 8.1932 8.2503 8.2503 8.4058 8.4058 8.6663 8.6663 8.7010 8.7010 8.7043 8.7043 8.7506 8.7506 8.7770 8.7770 8.8379 8.8379 9.1294 9.1294 9.2521 9.2521 10.2764 10.2764 10.4275 10.4275 10.4407 10.4407 10.5120 10.5120 11.0724 11.0724 11.1010 11.1010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4750 0.4750 0.0662 0.0662 0.0527 0.0527 0.0018 0.0018 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.7144 ( 22454 PWs) bands (ev): -62.8208 -62.8208 -62.8201 -62.8201 -62.8196 -62.8196 -62.8195 -62.8195 -34.8912 -34.8912 -34.8907 -34.8907 -34.8886 -34.8886 -34.8861 -34.8861 -33.9414 -33.9414 -33.9376 -33.9376 -33.9344 -33.9344 -33.9309 -33.9309 -33.8865 -33.8865 -33.8847 -33.8847 -33.8833 -33.8833 -33.8817 -33.8817 -5.3651 -5.3651 -4.9692 -4.9692 -4.6620 -4.6620 -4.4586 -4.4586 -4.4308 -4.4308 -4.2526 -4.2526 -4.1858 -4.1858 -4.1674 -4.1674 2.9097 2.9097 3.1547 3.1547 3.4626 3.4626 3.5519 3.5519 3.7278 3.7278 4.0581 4.0581 4.0688 4.0688 4.1565 4.1565 4.5047 4.5047 4.5593 4.5593 4.7769 4.7769 4.8069 4.8069 4.8451 4.8451 4.9981 4.9981 5.0283 5.0283 5.1929 5.1929 5.3927 5.3927 5.5343 5.5343 5.5763 5.5763 5.6203 5.6203 5.8997 5.8997 5.9424 5.9424 6.1528 6.1528 6.2134 6.2134 6.2950 6.2950 6.5050 6.5050 6.6132 6.6132 6.6688 6.6688 6.7739 6.7739 7.0200 7.0200 7.0543 7.0543 7.1567 7.1567 7.3353 7.3353 7.5584 7.5584 8.1348 8.1348 8.3661 8.3661 8.3846 8.3846 8.5687 8.5687 8.6357 8.6357 8.7057 8.7057 8.7330 8.7330 8.8230 8.8230 8.8886 8.8886 8.9794 8.9794 9.1853 9.1853 9.2457 9.2457 10.0102 10.0102 10.1336 10.1336 10.1525 10.1525 10.4724 10.4724 10.6073 10.6073 10.6937 10.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8961 0.8961 0.0476 0.0476 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.4082 ( 22478 PWs) bands (ev): -62.8208 -62.8208 -62.8207 -62.8207 -62.8202 -62.8202 -62.8200 -62.8200 -34.8914 -34.8914 -34.8908 -34.8908 -34.8891 -34.8891 -34.8856 -34.8856 -33.9421 -33.9421 -33.9379 -33.9379 -33.9341 -33.9341 -33.9306 -33.9306 -33.8866 -33.8866 -33.8850 -33.8850 -33.8832 -33.8832 -33.8816 -33.8816 -5.4845 -5.4845 -4.8593 -4.8593 -4.6923 -4.6923 -4.3649 -4.3649 -4.3546 -4.3546 -4.2903 -4.2903 -4.2425 -4.2425 -4.1599 -4.1599 2.6922 2.6922 3.0721 3.0721 3.2997 3.2997 3.5163 3.5163 3.6403 3.6403 3.9267 3.9267 3.9589 3.9589 4.2839 4.2839 4.5838 4.5838 4.6308 4.6308 4.7070 4.7070 4.8156 4.8156 4.9422 4.9422 5.0012 5.0012 5.0852 5.0852 5.3819 5.3819 5.5430 5.5430 5.5521 5.5521 5.5920 5.5920 5.6664 5.6664 5.9247 5.9247 5.9724 5.9724 6.0471 6.0471 6.2060 6.2060 6.3443 6.3443 6.5764 6.5764 6.7283 6.7283 6.7603 6.7603 6.7941 6.7941 7.0023 7.0023 7.0364 7.0364 7.2182 7.2182 7.3059 7.3059 7.8401 7.8401 8.1413 8.1413 8.3323 8.3323 8.4175 8.4175 8.5850 8.5850 8.6033 8.6033 8.6454 8.6454 8.7182 8.7182 8.7295 8.7295 8.8190 8.8190 8.9444 8.9444 8.9870 8.9870 9.2776 9.2776 10.3036 10.3036 10.3650 10.3650 10.4569 10.4569 10.4923 10.4923 10.5578 10.5578 10.6641 10.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9894 0.9894 0.8082 0.8082 0.0196 0.0196 0.0087 0.0087 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2041 ( 22454 PWs) bands (ev): -62.8209 -62.8209 -62.8200 -62.8200 -62.8196 -62.8196 -62.8196 -62.8196 -34.8913 -34.8913 -34.8906 -34.8906 -34.8891 -34.8891 -34.8856 -34.8856 -33.9422 -33.9422 -33.9360 -33.9360 -33.9360 -33.9360 -33.9301 -33.9301 -33.8869 -33.8869 -33.8842 -33.8842 -33.8838 -33.8838 -33.8813 -33.8813 -5.4180 -5.4180 -5.0974 -5.0974 -4.4048 -4.4048 -4.3483 -4.3483 -4.3447 -4.3447 -4.3310 -4.3310 -4.2517 -4.2517 -4.2509 -4.2509 2.7744 2.7744 2.9592 2.9592 3.3617 3.3617 3.3641 3.3641 3.7852 3.7852 3.9220 3.9220 3.9658 3.9658 4.4014 4.4014 4.5199 4.5199 4.5247 4.5247 4.8339 4.8339 4.8432 4.8432 5.0256 5.0256 5.1322 5.1322 5.1793 5.1793 5.2043 5.2043 5.3895 5.3895 5.3955 5.3955 5.5833 5.5833 5.6328 5.6328 5.6820 5.6820 5.9434 5.9434 5.9605 5.9605 6.1945 6.1945 6.2119 6.2119 6.4178 6.4178 6.6563 6.6563 7.0157 7.0157 7.0303 7.0303 7.1010 7.1010 7.2420 7.2420 7.2447 7.2447 7.8217 7.8217 7.9160 7.9160 8.1280 8.1280 8.1322 8.1322 8.4294 8.4294 8.4324 8.4324 8.6675 8.6675 8.6740 8.6740 8.7234 8.7234 8.8060 8.8060 8.8097 8.8097 8.9193 8.9193 8.9299 8.9299 8.9313 8.9313 10.1882 10.1882 10.4308 10.4308 10.4566 10.4566 10.5300 10.5300 10.5865 10.5865 10.6318 10.6318 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4547 0.4547 0.3403 0.3403 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.5103 ( 22454 PWs) bands (ev): -62.8208 -62.8208 -62.8201 -62.8201 -62.8196 -62.8196 -62.8195 -62.8195 -34.8912 -34.8912 -34.8907 -34.8907 -34.8886 -34.8886 -34.8861 -34.8861 -33.9414 -33.9414 -33.9376 -33.9376 -33.9344 -33.9344 -33.9309 -33.9309 -33.8865 -33.8865 -33.8847 -33.8847 -33.8833 -33.8833 -33.8817 -33.8817 -5.3651 -5.3651 -4.9692 -4.9692 -4.6620 -4.6620 -4.4586 -4.4586 -4.4308 -4.4308 -4.2526 -4.2526 -4.1858 -4.1858 -4.1674 -4.1674 2.9097 2.9097 3.1547 3.1547 3.4626 3.4626 3.5519 3.5519 3.7278 3.7278 4.0581 4.0581 4.0688 4.0688 4.1565 4.1565 4.5047 4.5047 4.5593 4.5593 4.7769 4.7769 4.8069 4.8069 4.8451 4.8451 4.9981 4.9981 5.0283 5.0283 5.1929 5.1929 5.3927 5.3927 5.5343 5.5343 5.5763 5.5763 5.6203 5.6203 5.8997 5.8997 5.9424 5.9424 6.1528 6.1528 6.2134 6.2134 6.2950 6.2950 6.5050 6.5050 6.6132 6.6132 6.6688 6.6688 6.7739 6.7739 7.0200 7.0200 7.0543 7.0543 7.1567 7.1567 7.3353 7.3353 7.5584 7.5584 8.1348 8.1348 8.3661 8.3661 8.3846 8.3846 8.5687 8.5687 8.6357 8.6357 8.7057 8.7057 8.7330 8.7330 8.8230 8.8230 8.8886 8.8886 8.9794 8.9794 9.1853 9.1853 9.2457 9.2457 10.0102 10.0102 10.1336 10.1336 10.1525 10.1525 10.4724 10.4724 10.6073 10.6073 10.6937 10.6937 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8961 0.8961 0.0477 0.0477 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 22452 PWs) bands (ev): -62.8220 -62.8220 -62.8220 -62.8220 -62.8179 -62.8179 -62.8179 -62.8179 -34.8907 -34.8907 -34.8907 -34.8907 -34.8876 -34.8876 -34.8876 -34.8876 -33.9393 -33.9393 -33.9393 -33.9393 -33.9327 -33.9327 -33.9327 -33.9327 -33.8859 -33.8859 -33.8859 -33.8859 -33.8823 -33.8823 -33.8823 -33.8823 -5.1463 -5.1463 -5.1462 -5.1462 -4.5238 -4.5238 -4.5238 -4.5238 -4.4794 -4.4794 -4.4794 -4.4794 -4.1195 -4.1195 -4.1195 -4.1195 3.2472 3.2472 3.2472 3.2472 3.5825 3.5825 3.5825 3.5825 3.8010 3.8010 3.8010 3.8010 4.4546 4.4546 4.4546 4.4546 4.5515 4.5515 4.5515 4.5515 4.5930 4.5930 4.5930 4.5930 4.8581 4.8581 4.8581 4.8581 5.0354 5.0354 5.0354 5.0354 5.4302 5.4302 5.4302 5.4302 5.5665 5.5665 5.5665 5.5665 5.6513 5.6513 5.6513 5.6513 6.2847 6.2847 6.2847 6.2847 6.4068 6.4068 6.4068 6.4068 6.5436 6.5436 6.5436 6.5436 6.9385 6.9385 6.9385 6.9385 7.1057 7.1057 7.1057 7.1057 7.2842 7.2842 7.2842 7.2842 8.0336 8.0336 8.0336 8.0336 8.5928 8.5928 8.5928 8.5928 8.7040 8.7040 8.7040 8.7040 8.8685 8.8685 8.8685 8.8685 9.0718 9.0718 9.0718 9.0718 9.3398 9.3398 9.3398 9.3398 9.7761 9.7761 9.7761 9.7761 9.8374 9.8374 9.8374 9.8374 10.9836 10.9836 11.0071 11.0072 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9951 0.9951 0.9951 0.9951 0.0536 0.0536 0.0536 0.0536 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.1021 ( 22454 PWs) bands (ev): -62.8208 -62.8208 -62.8201 -62.8201 -62.8196 -62.8196 -62.8195 -62.8195 -34.8912 -34.8912 -34.8907 -34.8907 -34.8886 -34.8886 -34.8861 -34.8861 -33.9414 -33.9414 -33.9376 -33.9376 -33.9344 -33.9344 -33.9309 -33.9309 -33.8865 -33.8865 -33.8847 -33.8847 -33.8833 -33.8833 -33.8817 -33.8817 -5.3651 -5.3651 -4.9692 -4.9692 -4.6620 -4.6620 -4.4586 -4.4586 -4.4309 -4.4309 -4.2526 -4.2526 -4.1858 -4.1858 -4.1674 -4.1674 2.9097 2.9097 3.1547 3.1547 3.4626 3.4626 3.5519 3.5519 3.7278 3.7278 4.0581 4.0581 4.0688 4.0688 4.1565 4.1565 4.5047 4.5047 4.5593 4.5593 4.7769 4.7769 4.8069 4.8069 4.8451 4.8451 4.9981 4.9981 5.0283 5.0283 5.1929 5.1929 5.3927 5.3927 5.5343 5.5343 5.5763 5.5763 5.6203 5.6203 5.8997 5.8997 5.9424 5.9424 6.1528 6.1528 6.2134 6.2134 6.2950 6.2950 6.5050 6.5050 6.6132 6.6132 6.6688 6.6688 6.7739 6.7739 7.0200 7.0200 7.0543 7.0543 7.1567 7.1567 7.3353 7.3353 7.5584 7.5584 8.1348 8.1348 8.3661 8.3661 8.3846 8.3846 8.5687 8.5687 8.6357 8.6357 8.7057 8.7057 8.7330 8.7330 8.8230 8.8230 8.8886 8.8886 8.9794 8.9794 9.1853 9.1853 9.2457 9.2457 10.0102 10.0102 10.1336 10.1336 10.1525 10.1525 10.4724 10.4724 10.6073 10.6073 10.6936 10.6936 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9992 0.9992 0.8961 0.8961 0.0476 0.0476 0.0067 0.0067 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217 0.4082 ( 22478 PWs) bands (ev): -62.8208 -62.8208 -62.8207 -62.8207 -62.8202 -62.8202 -62.8200 -62.8200 -34.8914 -34.8914 -34.8908 -34.8908 -34.8891 -34.8891 -34.8856 -34.8856 -33.9421 -33.9421 -33.9379 -33.9379 -33.9341 -33.9341 -33.9306 -33.9306 -33.8866 -33.8866 -33.8850 -33.8850 -33.8832 -33.8832 -33.8816 -33.8816 -5.4845 -5.4845 -4.8593 -4.8593 -4.6923 -4.6923 -4.3649 -4.3649 -4.3547 -4.3547 -4.2902 -4.2902 -4.2425 -4.2425 -4.1599 -4.1599 2.6921 2.6921 3.0721 3.0721 3.2997 3.2997 3.5163 3.5163 3.6403 3.6403 3.9267 3.9267 3.9590 3.9590 4.2839 4.2839 4.5838 4.5838 4.6308 4.6308 4.7070 4.7070 4.8156 4.8156 4.9422 4.9422 5.0012 5.0012 5.0852 5.0852 5.3819 5.3819 5.5430 5.5430 5.5521 5.5521 5.5920 5.5920 5.6664 5.6664 5.9247 5.9247 5.9724 5.9724 6.0471 6.0471 6.2060 6.2060 6.3443 6.3443 6.5764 6.5764 6.7283 6.7283 6.7603 6.7603 6.7941 6.7941 7.0023 7.0023 7.0364 7.0364 7.2181 7.2181 7.3059 7.3059 7.8401 7.8401 8.1413 8.1413 8.3323 8.3323 8.4175 8.4175 8.5850 8.5850 8.6032 8.6032 8.6454 8.6454 8.7182 8.7182 8.7295 8.7295 8.8190 8.8190 8.9444 8.9444 8.9870 8.9870 9.2776 9.2776 10.3036 10.3036 10.3650 10.3650 10.4569 10.4569 10.4923 10.4923 10.5578 10.5578 10.6641 10.6641 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9972 0.9972 0.9894 0.9894 0.8082 0.8082 0.0196 0.0196 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.7217-0.2041 ( 22452 PWs) bands (ev): -62.8205 -62.8205 -62.8205 -62.8205 -62.8194 -62.8194 -62.8194 -62.8194 -34.8911 -34.8911 -34.8907 -34.8907 -34.8876 -34.8876 -34.8872 -34.8872 -33.9408 -33.9408 -33.9372 -33.9372 -33.9350 -33.9350 -33.9311 -33.9311 -33.8866 -33.8866 -33.8841 -33.8841 -33.8839 -33.8839 -33.8818 -33.8818 -5.1073 -5.1073 -5.1071 -5.1071 -4.7228 -4.7228 -4.7215 -4.7215 -4.2246 -4.2246 -4.2214 -4.2214 -4.2153 -4.2153 -4.2134 -4.2134 3.3342 3.3342 3.3560 3.3560 3.4000 3.4000 3.4292 3.4292 4.0571 4.0571 4.0655 4.0655 4.1890 4.1890 4.2323 4.2323 4.3357 4.3357 4.3582 4.3582 4.6872 4.6872 4.7259 4.7259 4.8202 4.8202 4.8303 4.8303 4.9822 4.9822 5.0146 5.0146 5.4609 5.4609 5.4858 5.4858 5.6879 5.6879 5.7120 5.7120 5.9643 5.9643 5.9767 5.9767 6.1367 6.1367 6.1605 6.1605 6.3162 6.3162 6.4241 6.4241 6.6127 6.6127 6.6657 6.6657 6.7115 6.7115 6.7314 6.7314 7.1151 7.1151 7.1237 7.1237 7.1375 7.1375 7.1724 7.1724 8.3740 8.3740 8.3896 8.3896 8.4436 8.4436 8.4540 8.4540 8.6479 8.6479 8.6780 8.6780 8.8016 8.8016 8.8252 8.8252 9.0311 9.0311 9.0533 9.0533 9.3000 9.3000 9.3067 9.3067 9.9591 9.9591 9.9591 9.9591 10.1813 10.1813 10.1932 10.1932 10.5176 10.5176 10.5315 10.5315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7786 0.7786 0.2776 0.2776 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.6650 ev ! total energy = -1097.38168342 Ry Harris-Foulkes estimate = -1097.38168343 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -584.03967184 Ry hartree contribution = 357.55539518 Ry xc contribution = -219.72918601 Ry ewald contribution = -651.16635703 Ry smearing contrib. (-TS) = -0.00186373 Ry convergence has been achieved in 19 iterations Writing output data file Cr2CuSe4.save init_run : 5.36s CPU 5.49s WALL ( 1 calls) electrons : 259.85s CPU 261.88s WALL ( 1 calls) Called by init_run: wfcinit : 5.05s CPU 5.11s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 222.23s CPU 223.90s WALL ( 19 calls) sum_band : 35.56s CPU 35.87s WALL ( 19 calls) v_of_rho : 0.24s CPU 0.23s WALL ( 20 calls) v_h : 0.01s CPU 0.02s WALL ( 20 calls) v_xc : 0.23s CPU 0.21s WALL ( 20 calls) newd : 1.73s CPU 1.74s WALL ( 20 calls) mix_rho : 0.14s CPU 0.15s WALL ( 19 calls) Called by c_bands: init_us_2 : 0.52s CPU 0.50s WALL ( 507 calls) cegterg : 215.91s CPU 217.44s WALL ( 247 calls) Called by sum_band: sum_band:bec : 0.97s CPU 0.97s WALL ( 247 calls) addusdens : 0.74s CPU 0.75s WALL ( 19 calls) Called by *egterg: h_psi : 159.20s CPU 160.76s WALL ( 921 calls) s_psi : 7.25s CPU 7.24s WALL ( 921 calls) g_psi : 0.19s CPU 0.20s WALL ( 661 calls) cdiaghg : 28.63s CPU 28.69s WALL ( 908 calls) cegterg:over : 8.71s CPU 8.72s WALL ( 661 calls) cegterg:upda : 6.51s CPU 6.51s WALL ( 661 calls) cegterg:last : 3.01s CPU 3.04s WALL ( 247 calls) cdiaghg:chol : 1.41s CPU 1.40s WALL ( 908 calls) cdiaghg:inve : 1.04s CPU 1.08s WALL ( 908 calls) cdiaghg:para : 2.16s CPU 2.11s WALL ( 1816 calls) Called by h_psi: h_psi:vloc : 141.06s CPU 142.69s WALL ( 921 calls) h_psi:vnl : 17.61s CPU 17.61s WALL ( 921 calls) add_vuspsi : 8.70s CPU 8.75s WALL ( 921 calls) General routines calbec : 12.49s CPU 12.44s WALL ( 1168 calls) fft : 0.30s CPU 0.34s WALL ( 376 calls) fftw : 161.92s CPU 163.83s WALL ( 432564 calls) Parallel routines fft_scatter : 73.19s CPU 74.08s WALL ( 432940 calls) PWSCF : 4m33.70s CPU 4m38.52s WALL This run was terminated on: 12:12:54 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=