Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:13:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 5P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 141 141 38 6657 6657 939 Max 142 142 39 6661 6661 943 Sum 5089 5089 1381 239705 239705 33823 bravais-lattice index = 14 lattice parameter (alat) = 15.1944 a.u. unit-cell volume = 2480.4615 (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)= 15.194363 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 Te read from file: /users/gautes/Pseudo/Te.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d7fe42880ce6991a805b4693d1f2335c 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 1245 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 Ag read from file: /users/gautes/Pseudo/Ag.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 30ab375624a706b88a092e30a79375fd 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 1237 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) Te 6.00 127.60000 Te( 1.00) Ag 11.00 107.86820 Ag( 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 =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 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 =( 0.0000000 ) ( -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 =( -0.2500000 ) ( 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 =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.2886751 ) ( 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 =( -0.2500000 ) ( 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: 239705 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.90 Mb ( 1680, 152) NL pseudopotentials 6.10 Mb ( 840, 476) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6661) G-vector shells 0.01 Mb ( 1128) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.59 Mb ( 1680, 608) Each subspace H/S matrix 0.35 Mb ( 152, 152) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 125.99180, renormalised to 126.00000 Starting wfc are 180 randomized atomic wfcs total cpu time spent up to now is 13.9 secs per-process dynamical memory: 116.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 44.3 secs total energy = -1074.54502017 Ry Harris-Foulkes estimate = -1083.32828863 Ry estimated scf accuracy < 10.33694733 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-03, avg # of iterations = 4.9 total cpu time spent up to now is 85.0 secs total energy = -1063.74869818 Ry Harris-Foulkes estimate = -1116.04533097 Ry estimated scf accuracy < 279.05202912 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-03, avg # of iterations = 3.9 total cpu time spent up to now is 118.9 secs total energy = -1078.49573898 Ry Harris-Foulkes estimate = -1085.85548116 Ry estimated scf accuracy < 39.09270001 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.20E-03, avg # of iterations = 2.8 total cpu time spent up to now is 146.0 secs total energy = -1081.85571474 Ry Harris-Foulkes estimate = -1082.05502203 Ry estimated scf accuracy < 1.31059967 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-03, avg # of iterations = 2.2 total cpu time spent up to now is 169.2 secs total energy = -1081.96035386 Ry Harris-Foulkes estimate = -1082.00502458 Ry estimated scf accuracy < 0.47021143 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.9 total cpu time spent up to now is 191.5 secs total energy = -1081.94230539 Ry Harris-Foulkes estimate = -1082.09881713 Ry estimated scf accuracy < 4.86709251 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 2.4 total cpu time spent up to now is 214.1 secs total energy = -1081.95698133 Ry Harris-Foulkes estimate = -1082.01003357 Ry estimated scf accuracy < 0.67870074 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.73E-04, avg # of iterations = 1.0 total cpu time spent up to now is 235.6 secs total energy = -1081.93412867 Ry Harris-Foulkes estimate = -1081.97174068 Ry estimated scf accuracy < 0.21139289 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.68E-04, avg # of iterations = 2.2 total cpu time spent up to now is 258.4 secs total energy = -1081.95576737 Ry Harris-Foulkes estimate = -1081.95634783 Ry estimated scf accuracy < 0.01221347 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-06, avg # of iterations = 5.3 total cpu time spent up to now is 287.8 secs total energy = -1081.95687623 Ry Harris-Foulkes estimate = -1081.95794237 Ry estimated scf accuracy < 0.00580228 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-06, avg # of iterations = 1.5 total cpu time spent up to now is 309.7 secs total energy = -1081.95736311 Ry Harris-Foulkes estimate = -1081.95746312 Ry estimated scf accuracy < 0.00037239 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.96E-07, avg # of iterations = 4.9 total cpu time spent up to now is 339.7 secs total energy = -1081.95744664 Ry Harris-Foulkes estimate = -1081.95746097 Ry estimated scf accuracy < 0.00024315 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-07, avg # of iterations = 1.0 total cpu time spent up to now is 361.3 secs total energy = -1081.95745322 Ry Harris-Foulkes estimate = -1081.95745599 Ry estimated scf accuracy < 0.00001603 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-08, avg # of iterations = 2.3 total cpu time spent up to now is 384.0 secs total energy = -1081.95745432 Ry Harris-Foulkes estimate = -1081.95745477 Ry estimated scf accuracy < 0.00000383 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.04E-09, avg # of iterations = 3.3 total cpu time spent up to now is 410.6 secs total energy = -1081.95745458 Ry Harris-Foulkes estimate = -1081.95745490 Ry estimated scf accuracy < 0.00000177 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 2.0 total cpu time spent up to now is 433.5 secs total energy = -1081.95745470 Ry Harris-Foulkes estimate = -1081.95745482 Ry estimated scf accuracy < 0.00000420 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 1.0 total cpu time spent up to now is 455.0 secs total energy = -1081.95745476 Ry Harris-Foulkes estimate = -1081.95745480 Ry estimated scf accuracy < 0.00000033 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.61E-10, avg # of iterations = 2.2 total cpu time spent up to now is 477.4 secs total energy = -1081.95745478 Ry Harris-Foulkes estimate = -1081.95745478 Ry estimated scf accuracy < 0.00000002 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-11, avg # of iterations = 5.2 total cpu time spent up to now is 507.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 29939 PWs) bands (ev): -63.3848 -63.3848 -63.3847 -63.3847 -63.3847 -63.3847 -63.3847 -63.3847 -35.4618 -35.4618 -35.4615 -35.4615 -35.4615 -35.4615 -35.4593 -35.4593 -34.5029 -34.5029 -34.5012 -34.5012 -34.4979 -34.4979 -34.4979 -34.4979 -34.4702 -34.4702 -34.4702 -34.4702 -34.4683 -34.4683 -34.4683 -34.4683 -4.7526 -4.7526 -3.5589 -3.5589 -3.2024 -3.2024 -3.1984 -3.1984 -3.1984 -3.1984 -3.0370 -3.0370 -3.0329 -3.0329 -3.0329 -3.0329 1.8906 1.8906 2.5553 2.5553 2.5553 2.5553 2.5639 2.5639 2.6255 2.6255 2.6565 2.6565 2.6565 2.6565 2.7789 2.7789 2.7789 2.7789 2.9532 2.9532 2.9532 2.9532 3.0615 3.0615 3.1914 3.1914 3.3305 3.3305 3.3305 3.3305 4.2624 4.2624 4.2624 4.2624 5.1132 5.1132 5.1132 5.1132 5.3908 5.3908 5.6001 5.6001 5.6001 5.6001 5.6313 5.6313 5.6313 5.6313 5.9114 5.9114 5.9263 5.9263 6.0137 6.0137 6.2012 6.2012 6.2012 6.2012 6.3800 6.3800 6.3800 6.3800 6.9864 6.9864 7.1175 7.1175 7.1175 7.1175 7.5349 7.5349 7.5529 7.5529 7.5529 7.5529 7.6384 7.6384 7.7820 7.7820 7.7820 7.7820 7.7960 7.7960 7.8185 7.8185 7.8193 7.8193 7.8193 7.8193 8.5773 8.5773 8.5773 8.5773 10.0440 10.0440 10.0450 10.0450 10.1421 10.1421 10.1421 10.1421 10.3482 10.3482 10.3482 10.3482 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 0.5027 0.5027 0.5026 0.5026 0.2662 0.2662 0.0647 0.0647 0.0615 0.0615 0.0615 0.0615 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 ( 29975 PWs) bands (ev): -63.3860 -63.3860 -63.3851 -63.3851 -63.3849 -63.3849 -63.3849 -63.3849 -35.4617 -35.4617 -35.4615 -35.4615 -35.4613 -35.4613 -35.4597 -35.4597 -34.5025 -34.5025 -34.5010 -34.5010 -34.4986 -34.4986 -34.4980 -34.4980 -34.4703 -34.4703 -34.4700 -34.4700 -34.4686 -34.4686 -34.4683 -34.4683 -4.6243 -4.6243 -3.6982 -3.6982 -3.3074 -3.3074 -3.1924 -3.1924 -3.1891 -3.1891 -3.0545 -3.0545 -3.0523 -3.0523 -3.0262 -3.0262 2.0549 2.0549 2.4124 2.4124 2.5387 2.5387 2.5471 2.5471 2.6547 2.6547 2.7182 2.7182 2.8093 2.8093 2.8749 2.8749 2.9639 2.9639 3.1194 3.1194 3.1614 3.1614 3.2185 3.2185 3.3488 3.3488 3.3516 3.3516 3.6289 3.6289 4.2228 4.2228 4.2270 4.2270 4.9361 4.9361 4.9595 4.9595 5.0375 5.0375 5.3144 5.3144 5.4057 5.4057 5.4690 5.4690 5.5309 5.5309 5.5427 5.5427 5.7171 5.7171 6.0200 6.0200 6.2102 6.2102 6.2279 6.2279 6.3752 6.3752 6.4125 6.4125 6.6843 6.6843 7.2552 7.2552 7.2921 7.2921 7.3334 7.3334 7.4477 7.4477 7.5225 7.5225 7.7464 7.7464 7.7852 7.7852 7.7888 7.7888 7.8073 7.8073 7.8440 7.8440 7.8554 7.8554 7.9721 7.9721 8.2615 8.2615 8.4861 8.4861 9.4918 9.4918 9.6789 9.6789 9.7350 9.7350 9.9049 9.9049 9.9833 9.9833 10.0198 10.0198 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 0.9327 0.9327 0.4446 0.4446 0.3803 0.3803 0.1363 0.1363 0.0105 0.0105 0.0046 0.0046 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 ( 29970 PWs) bands (ev): -63.3855 -63.3855 -63.3851 -63.3851 -63.3849 -63.3849 -63.3849 -63.3849 -35.4617 -35.4617 -35.4615 -35.4615 -35.4611 -35.4611 -35.4600 -35.4600 -34.5023 -34.5023 -34.5000 -34.5000 -34.4998 -34.4998 -34.4979 -34.4979 -34.4703 -34.4703 -34.4694 -34.4694 -34.4693 -34.4693 -34.4683 -34.4683 -4.4039 -4.4039 -3.9765 -3.9765 -3.3296 -3.3296 -3.1804 -3.1804 -3.1761 -3.1761 -3.0767 -3.0767 -3.0755 -3.0755 -3.0518 -3.0518 2.2099 2.2099 2.3301 2.3301 2.5573 2.5573 2.5729 2.5729 2.7132 2.7132 2.8794 2.8794 2.8876 2.8876 2.9396 2.9396 3.1003 3.1003 3.1750 3.1750 3.2223 3.2223 3.3648 3.3648 3.6795 3.6795 3.7370 3.7370 3.8624 3.8624 3.8806 3.8806 4.6845 4.6845 4.7591 4.7591 4.7596 4.7596 4.7990 4.7990 5.0837 5.0837 5.1182 5.1182 5.1621 5.1621 5.3234 5.3234 5.3522 5.3522 5.4680 5.4680 5.4757 5.4757 6.0576 6.0576 6.2269 6.2269 6.4875 6.4875 6.5266 6.5266 6.5844 6.5844 7.2027 7.2027 7.4218 7.4218 7.4261 7.4261 7.4694 7.4694 7.5912 7.5912 7.6989 7.6989 7.7396 7.7396 7.7550 7.7550 7.7902 7.7902 7.9944 7.9944 8.0166 8.0166 8.0639 8.0639 8.0691 8.0691 8.1369 8.1369 9.1906 9.1906 9.4538 9.4538 9.5340 9.5340 9.5517 9.5517 9.7012 9.7012 9.7242 9.7242 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 0.9978 0.9978 0.9581 0.9581 0.8802 0.8802 0.3571 0.3571 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 ( 29975 PWs) bands (ev): -63.3860 -63.3860 -63.3851 -63.3851 -63.3849 -63.3849 -63.3849 -63.3849 -35.4617 -35.4617 -35.4615 -35.4615 -35.4613 -35.4613 -35.4597 -35.4597 -34.5026 -34.5026 -34.5010 -34.5010 -34.4986 -34.4986 -34.4980 -34.4980 -34.4703 -34.4703 -34.4700 -34.4700 -34.4686 -34.4686 -34.4683 -34.4683 -4.6243 -4.6243 -3.6982 -3.6982 -3.3074 -3.3074 -3.1924 -3.1924 -3.1891 -3.1891 -3.0545 -3.0545 -3.0523 -3.0523 -3.0262 -3.0262 2.0549 2.0549 2.4124 2.4124 2.5387 2.5387 2.5471 2.5471 2.6547 2.6547 2.7181 2.7181 2.8093 2.8093 2.8749 2.8749 2.9638 2.9638 3.1194 3.1194 3.1614 3.1614 3.2185 3.2185 3.3488 3.3488 3.3516 3.3516 3.6289 3.6289 4.2228 4.2228 4.2270 4.2270 4.9361 4.9361 4.9595 4.9595 5.0375 5.0375 5.3144 5.3144 5.4057 5.4057 5.4690 5.4690 5.5309 5.5309 5.5427 5.5427 5.7171 5.7171 6.0200 6.0200 6.2102 6.2102 6.2279 6.2279 6.3752 6.3752 6.4125 6.4125 6.6843 6.6843 7.2552 7.2552 7.2921 7.2921 7.3334 7.3334 7.4477 7.4477 7.5225 7.5225 7.7464 7.7464 7.7852 7.7852 7.7888 7.7888 7.8073 7.8073 7.8440 7.8440 7.8554 7.8554 7.9721 7.9721 8.2615 8.2615 8.4861 8.4861 9.4918 9.4918 9.6789 9.6789 9.7350 9.7350 9.9049 9.9049 9.9833 9.9833 10.0199 10.0199 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 0.9327 0.9327 0.4446 0.4446 0.3803 0.3803 0.1363 0.1363 0.0105 0.0105 0.0046 0.0046 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 ( 29975 PWs) bands (ev): -63.3857 -63.3857 -63.3852 -63.3852 -63.3852 -63.3852 -63.3849 -63.3849 -35.4617 -35.4617 -35.4615 -35.4615 -35.4612 -35.4612 -35.4597 -35.4597 -34.5024 -34.5024 -34.5011 -34.5011 -34.4984 -34.4984 -34.4982 -34.4982 -34.4702 -34.4702 -34.4702 -34.4702 -34.4685 -34.4685 -34.4685 -34.4685 -4.5791 -4.5791 -3.7069 -3.7069 -3.2691 -3.2691 -3.2666 -3.2666 -3.2510 -3.2510 -3.1667 -3.1667 -2.9761 -2.9761 -2.9736 -2.9736 2.1015 2.1015 2.3770 2.3770 2.5212 2.5212 2.5950 2.5950 2.6764 2.6764 2.7310 2.7310 2.8145 2.8145 2.8807 2.8807 3.1253 3.1253 3.1356 3.1356 3.2287 3.2287 3.3071 3.3071 3.3319 3.3319 3.5105 3.5105 3.5423 3.5423 4.2672 4.2672 4.2880 4.2880 4.8605 4.8605 4.8842 4.8842 5.0003 5.0003 5.2174 5.2174 5.2686 5.2686 5.4378 5.4378 5.4476 5.4476 5.6464 5.6464 5.7682 5.7682 5.8974 5.8974 6.0939 6.0939 6.1568 6.1568 6.1844 6.1844 6.4684 6.4684 6.6626 6.6626 7.0866 7.0866 7.2630 7.2630 7.4690 7.4690 7.4989 7.4989 7.5493 7.5493 7.6716 7.6716 7.7745 7.7745 7.7747 7.7747 7.8107 7.8107 7.8554 7.8554 7.8996 7.8996 7.9503 7.9503 8.2724 8.2724 8.5881 8.5881 9.2629 9.2629 9.4723 9.4723 9.5191 9.5191 9.5952 9.5952 10.0945 10.0945 10.1103 10.1103 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 0.9997 0.9997 0.6372 0.6372 0.6344 0.6344 0.1095 0.1095 0.0046 0.0046 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 k = 0.0000 0.2887-0.7144 ( 29956 PWs) bands (ev): -63.3851 -63.3851 -63.3850 -63.3850 -63.3849 -63.3849 -63.3847 -63.3847 -35.4617 -35.4617 -35.4615 -35.4615 -35.4609 -35.4609 -35.4600 -35.4600 -34.5020 -34.5020 -34.5006 -34.5006 -34.4993 -34.4993 -34.4981 -34.4981 -34.4701 -34.4701 -34.4696 -34.4696 -34.4690 -34.4690 -34.4684 -34.4684 -4.3402 -4.3402 -3.9515 -3.9515 -3.4659 -3.4659 -3.2663 -3.2663 -3.2228 -3.2228 -3.0829 -3.0829 -2.9979 -2.9979 -2.9862 -2.9862 2.2229 2.2229 2.3364 2.3364 2.5619 2.5619 2.6356 2.6356 2.7534 2.7534 2.8437 2.8437 2.8985 2.8985 2.9769 2.9769 3.1364 3.1364 3.1740 3.1740 3.3086 3.3086 3.3883 3.3883 3.7471 3.7471 3.8261 3.8261 4.0266 4.0266 4.1520 4.1520 4.4231 4.4231 4.5329 4.5329 4.6135 4.6135 4.7075 4.7075 4.9950 4.9950 5.1234 5.1234 5.2536 5.2536 5.4216 5.4216 5.4865 5.4865 5.5379 5.5379 5.6609 5.6609 5.8832 5.8832 6.0235 6.0235 6.2620 6.2620 6.3247 6.3247 6.5730 6.5730 6.7279 6.7279 7.0870 7.0870 7.4359 7.4359 7.6354 7.6354 7.6561 7.6561 7.7050 7.7050 7.7606 7.7606 7.8071 7.8071 7.9201 7.9201 7.9730 7.9730 8.0146 8.0146 8.0500 8.0500 8.2723 8.2723 8.4013 8.4013 9.0754 9.0754 9.1819 9.1819 9.2322 9.2322 9.5656 9.5656 9.6106 9.6106 9.7426 9.7428 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 0.9999 0.9999 0.9966 0.9966 0.8303 0.8303 0.1375 0.1375 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 = 0.0000 0.2887-0.4082 ( 29956 PWs) bands (ev): -63.3855 -63.3855 -63.3851 -63.3851 -63.3849 -63.3849 -63.3843 -63.3843 -35.4617 -35.4617 -35.4615 -35.4615 -35.4611 -35.4611 -35.4598 -35.4598 -34.5022 -34.5022 -34.5007 -34.5007 -34.4991 -34.4991 -34.4980 -34.4980 -34.4702 -34.4702 -34.4696 -34.4696 -34.4690 -34.4690 -34.4684 -34.4684 -4.4362 -4.4362 -3.8604 -3.8604 -3.4808 -3.4808 -3.1818 -3.1818 -3.1779 -3.1779 -3.0804 -3.0804 -3.0722 -3.0722 -2.9814 -2.9814 2.1826 2.1826 2.3636 2.3636 2.5475 2.5475 2.6303 2.6303 2.7263 2.7263 2.8309 2.8309 2.8406 2.8406 2.9454 2.9454 3.0458 3.0458 3.1957 3.1957 3.2821 3.2821 3.3566 3.3566 3.4713 3.4713 3.8995 3.8995 4.0544 4.0544 4.1141 4.1141 4.2331 4.2331 4.3158 4.3158 4.7839 4.7839 4.9257 4.9257 5.0383 5.0383 5.2541 5.2541 5.3318 5.3318 5.4878 5.4878 5.5343 5.5343 5.7208 5.7208 5.7943 5.7943 5.8403 5.8403 6.0666 6.0666 6.2926 6.2926 6.3986 6.3986 6.5447 6.5447 6.7392 6.7392 7.2898 7.2898 7.4366 7.4366 7.5443 7.5443 7.6888 7.6888 7.7391 7.7391 7.8176 7.8176 7.8414 7.8414 7.8577 7.8577 7.8843 7.8843 7.9071 7.9071 8.0564 8.0564 8.0777 8.0777 8.4690 8.4690 9.3041 9.3041 9.4058 9.4058 9.4812 9.4812 9.5562 9.5562 9.5931 9.5931 9.7184 9.7184 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 0.9990 0.9990 0.9595 0.9595 0.0689 0.0689 0.0127 0.0127 0.0039 0.0039 0.0006 0.0006 0.0001 0.0001 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 ( 29970 PWs) bands (ev): -63.3855 -63.3855 -63.3851 -63.3851 -63.3849 -63.3849 -63.3849 -63.3849 -35.4617 -35.4617 -35.4615 -35.4615 -35.4610 -35.4610 -35.4600 -35.4600 -34.5023 -34.5023 -34.5000 -34.5000 -34.4999 -34.4999 -34.4979 -34.4979 -34.4703 -34.4703 -34.4694 -34.4694 -34.4693 -34.4693 -34.4683 -34.4683 -4.4039 -4.4039 -3.9765 -3.9765 -3.3296 -3.3296 -3.1804 -3.1804 -3.1761 -3.1761 -3.0767 -3.0767 -3.0755 -3.0755 -3.0518 -3.0518 2.2099 2.2099 2.3301 2.3301 2.5573 2.5573 2.5729 2.5729 2.7132 2.7132 2.8794 2.8794 2.8876 2.8876 2.9396 2.9396 3.1003 3.1003 3.1750 3.1750 3.2223 3.2223 3.3648 3.3648 3.6795 3.6795 3.7370 3.7370 3.8624 3.8624 3.8806 3.8806 4.6845 4.6845 4.7591 4.7591 4.7596 4.7596 4.7990 4.7990 5.0837 5.0837 5.1182 5.1182 5.1621 5.1621 5.3234 5.3234 5.3522 5.3522 5.4680 5.4680 5.4757 5.4757 6.0576 6.0576 6.2269 6.2269 6.4875 6.4875 6.5266 6.5266 6.5844 6.5844 7.2027 7.2027 7.4218 7.4218 7.4261 7.4261 7.4694 7.4694 7.5912 7.5912 7.6989 7.6989 7.7396 7.7396 7.7550 7.7550 7.7902 7.7902 7.9944 7.9944 8.0165 8.0165 8.0640 8.0640 8.0691 8.0691 8.1369 8.1369 9.1906 9.1906 9.4538 9.4538 9.5340 9.5340 9.5517 9.5517 9.7012 9.7012 9.7242 9.7242 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 0.9978 0.9978 0.9582 0.9582 0.8803 0.8803 0.3571 0.3571 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 ( 29956 PWs) bands (ev): -63.3851 -63.3851 -63.3850 -63.3850 -63.3849 -63.3849 -63.3846 -63.3846 -35.4617 -35.4617 -35.4615 -35.4615 -35.4609 -35.4609 -35.4600 -35.4600 -34.5020 -34.5020 -34.5005 -34.5005 -34.4993 -34.4993 -34.4981 -34.4981 -34.4701 -34.4701 -34.4696 -34.4696 -34.4690 -34.4690 -34.4684 -34.4684 -4.3402 -4.3402 -3.9515 -3.9515 -3.4659 -3.4659 -3.2663 -3.2663 -3.2228 -3.2228 -3.0829 -3.0829 -2.9979 -2.9979 -2.9862 -2.9862 2.2229 2.2229 2.3364 2.3364 2.5619 2.5619 2.6356 2.6356 2.7534 2.7534 2.8437 2.8437 2.8985 2.8985 2.9769 2.9769 3.1364 3.1364 3.1740 3.1740 3.3086 3.3086 3.3883 3.3883 3.7471 3.7471 3.8261 3.8261 4.0266 4.0266 4.1520 4.1520 4.4231 4.4231 4.5329 4.5329 4.6135 4.6135 4.7075 4.7075 4.9950 4.9950 5.1234 5.1234 5.2536 5.2536 5.4216 5.4216 5.4865 5.4865 5.5379 5.5379 5.6609 5.6609 5.8832 5.8832 6.0235 6.0235 6.2620 6.2620 6.3247 6.3247 6.5730 6.5730 6.7279 6.7279 7.0870 7.0870 7.4359 7.4359 7.6354 7.6354 7.6561 7.6561 7.7050 7.7050 7.7606 7.7606 7.8071 7.8071 7.9201 7.9201 7.9730 7.9730 8.0146 8.0146 8.0500 8.0500 8.2723 8.2723 8.4013 8.4013 9.0754 9.0754 9.1819 9.1819 9.2322 9.2322 9.5656 9.5656 9.6106 9.6106 9.7426 9.7426 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 0.9999 0.9999 0.9966 0.9966 0.8303 0.8303 0.1375 0.1375 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 = 0.0000-0.5774-0.4082 ( 29962 PWs) bands (ev): -63.3851 -63.3851 -63.3851 -63.3851 -63.3849 -63.3849 -63.3849 -63.3849 -35.4616 -35.4616 -35.4616 -35.4616 -35.4605 -35.4605 -35.4605 -35.4605 -34.5013 -34.5013 -34.5013 -34.5013 -34.4987 -34.4987 -34.4987 -34.4987 -34.4699 -34.4699 -34.4699 -34.4699 -34.4687 -34.4687 -34.4687 -34.4687 -4.1396 -4.1396 -4.1396 -4.1396 -3.3166 -3.3166 -3.3166 -3.3166 -3.2889 -3.2889 -3.2889 -3.2889 -2.9343 -2.9343 -2.9343 -2.9343 2.2877 2.2877 2.2877 2.2877 2.5776 2.5776 2.5776 2.5776 2.8331 2.8331 2.8331 2.8331 3.0310 3.0310 3.0310 3.0310 3.1035 3.1035 3.1035 3.1035 3.4760 3.4760 3.4760 3.4760 3.9784 3.9784 3.9784 3.9784 4.0961 4.0961 4.0961 4.0961 4.4513 4.4513 4.4513 4.4513 4.9100 4.9100 4.9100 4.9100 4.9628 4.9628 4.9628 4.9628 4.9848 4.9848 4.9848 4.9848 5.2234 5.2234 5.2234 5.2234 5.7184 5.7184 5.7184 5.7184 6.1584 6.1584 6.1584 6.1584 6.4883 6.4883 6.4883 6.4883 6.8422 6.8422 6.8422 6.8422 7.3726 7.3726 7.3726 7.3726 7.7536 7.7536 7.7536 7.7536 7.7752 7.7752 7.7752 7.7752 8.1075 8.1075 8.1075 8.1075 8.1301 8.1301 8.1301 8.1301 8.3825 8.3825 8.3825 8.3825 8.8939 8.8939 8.8939 8.8939 8.9691 8.9691 8.9691 8.9691 9.9697 9.9697 9.9697 9.9697 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 0.8911 0.8911 0.8911 0.8911 0.6249 0.6249 0.6248 0.6248 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 ( 29956 PWs) bands (ev): -63.3851 -63.3851 -63.3850 -63.3850 -63.3849 -63.3849 -63.3847 -63.3847 -35.4617 -35.4617 -35.4615 -35.4615 -35.4609 -35.4609 -35.4600 -35.4600 -34.5020 -34.5020 -34.5005 -34.5005 -34.4993 -34.4993 -34.4981 -34.4981 -34.4701 -34.4701 -34.4696 -34.4696 -34.4690 -34.4690 -34.4684 -34.4684 -4.3402 -4.3402 -3.9515 -3.9515 -3.4659 -3.4659 -3.2663 -3.2663 -3.2228 -3.2228 -3.0829 -3.0829 -2.9979 -2.9979 -2.9862 -2.9862 2.2229 2.2229 2.3364 2.3364 2.5619 2.5619 2.6356 2.6356 2.7534 2.7534 2.8437 2.8437 2.8985 2.8985 2.9769 2.9769 3.1364 3.1364 3.1740 3.1740 3.3086 3.3086 3.3883 3.3883 3.7471 3.7471 3.8261 3.8261 4.0266 4.0266 4.1520 4.1520 4.4231 4.4231 4.5329 4.5329 4.6135 4.6135 4.7075 4.7075 4.9950 4.9950 5.1234 5.1234 5.2536 5.2536 5.4216 5.4216 5.4865 5.4865 5.5379 5.5379 5.6609 5.6609 5.8832 5.8832 6.0235 6.0235 6.2620 6.2620 6.3247 6.3247 6.5730 6.5730 6.7279 6.7279 7.0870 7.0870 7.4359 7.4359 7.6354 7.6354 7.6561 7.6561 7.7050 7.7050 7.7606 7.7606 7.8071 7.8071 7.9201 7.9201 7.9730 7.9730 8.0146 8.0146 8.0500 8.0500 8.2723 8.2723 8.4013 8.4013 9.0754 9.0754 9.1819 9.1819 9.2322 9.2322 9.5656 9.5656 9.6106 9.6106 9.7426 9.7426 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 0.9999 0.9999 0.9966 0.9966 0.8304 0.8304 0.1375 0.1375 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 0.4082 ( 29956 PWs) bands (ev): -63.3855 -63.3855 -63.3851 -63.3851 -63.3849 -63.3849 -63.3843 -63.3843 -35.4617 -35.4617 -35.4615 -35.4615 -35.4611 -35.4611 -35.4598 -35.4598 -34.5022 -34.5022 -34.5007 -34.5007 -34.4991 -34.4991 -34.4980 -34.4980 -34.4702 -34.4702 -34.4696 -34.4696 -34.4690 -34.4690 -34.4684 -34.4684 -4.4362 -4.4362 -3.8604 -3.8604 -3.4808 -3.4808 -3.1818 -3.1818 -3.1779 -3.1779 -3.0804 -3.0804 -3.0722 -3.0722 -2.9814 -2.9814 2.1826 2.1826 2.3636 2.3636 2.5475 2.5475 2.6303 2.6303 2.7263 2.7263 2.8309 2.8309 2.8406 2.8406 2.9455 2.9455 3.0458 3.0458 3.1957 3.1957 3.2821 3.2821 3.3566 3.3566 3.4713 3.4713 3.8995 3.8995 4.0544 4.0544 4.1141 4.1141 4.2331 4.2331 4.3158 4.3158 4.7839 4.7839 4.9257 4.9257 5.0383 5.0383 5.2541 5.2541 5.3318 5.3318 5.4878 5.4878 5.5343 5.5343 5.7208 5.7208 5.7943 5.7943 5.8403 5.8403 6.0666 6.0666 6.2926 6.2926 6.3986 6.3986 6.5447 6.5447 6.7392 6.7392 7.2898 7.2898 7.4366 7.4366 7.5443 7.5443 7.6888 7.6888 7.7391 7.7391 7.8176 7.8176 7.8414 7.8414 7.8577 7.8577 7.8843 7.8843 7.9071 7.9071 8.0564 8.0564 8.0777 8.0777 8.4690 8.4690 9.3041 9.3041 9.4058 9.4058 9.4812 9.4812 9.5562 9.5562 9.5931 9.5931 9.7184 9.7184 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 0.9990 0.9990 0.9595 0.9595 0.0690 0.0690 0.0127 0.0127 0.0039 0.0039 0.0006 0.0006 0.0001 0.0001 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 ( 30020 PWs) bands (ev): -63.3859 -63.3859 -63.3859 -63.3859 -63.3856 -63.3856 -63.3856 -63.3856 -35.4618 -35.4618 -35.4617 -35.4617 -35.4606 -35.4606 -35.4605 -35.4605 -34.5019 -34.5019 -34.5005 -34.5005 -34.4997 -34.4997 -34.4983 -34.4983 -34.4703 -34.4703 -34.4695 -34.4695 -34.4694 -34.4694 -34.4686 -34.4686 -4.1270 -4.1270 -4.1262 -4.1262 -3.4710 -3.4710 -3.4698 -3.4698 -3.0590 -3.0590 -3.0584 -3.0584 -3.0232 -3.0232 -3.0201 -3.0201 2.2459 2.2459 2.3283 2.3283 2.6322 2.6322 2.6365 2.6365 2.7975 2.7975 2.8332 2.8332 2.9844 2.9844 2.9901 2.9901 3.0467 3.0467 3.2466 3.2466 3.3104 3.3104 3.4848 3.4848 3.9114 3.9114 3.9172 3.9172 4.1978 4.1978 4.2564 4.2564 4.3926 4.3926 4.4450 4.4450 4.5445 4.5445 4.5573 4.5573 4.8882 4.8882 4.9691 4.9691 5.3132 5.3132 5.3981 5.3981 5.5065 5.5065 5.5512 5.5512 5.6574 5.6574 5.7193 5.7193 6.0542 6.0542 6.1008 6.1008 6.3012 6.3012 6.4801 6.4801 6.6313 6.6313 6.6571 6.6571 7.6604 7.6604 7.6686 7.6686 7.6850 7.6850 7.7024 7.7024 7.7284 7.7284 7.7482 7.7482 7.9410 7.9410 7.9608 7.9608 8.1324 8.1324 8.1418 8.1418 8.3595 8.3595 8.3704 8.3704 9.0357 9.0357 9.0400 9.0400 9.2843 9.2843 9.3229 9.3229 9.5141 9.5141 9.5428 9.5428 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 0.9999 0.9999 0.9998 0.9998 0.9992 0.9992 0.9972 0.9972 0.9812 0.9812 0.9239 0.9239 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 7.7822 ev ! total energy = -1081.95745478 Ry Harris-Foulkes estimate = -1081.95745479 Ry estimated scf accuracy < 5.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -589.35402071 Ry hartree contribution = 348.44868611 Ry xc contribution = -256.41765144 Ry ewald contribution = -584.63227619 Ry smearing contrib. (-TS) = -0.00219254 Ry convergence has been achieved in 19 iterations Writing output data file Cr2AgTe4.save init_run : 9.52s CPU 9.87s WALL ( 1 calls) electrons : 479.35s CPU 493.84s WALL ( 1 calls) Called by init_run: wfcinit : 8.76s CPU 8.99s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 408.38s CPU 418.44s WALL ( 19 calls) sum_band : 65.31s CPU 67.59s WALL ( 19 calls) v_of_rho : 0.34s CPU 0.34s WALL ( 20 calls) v_h : 0.03s CPU 0.03s WALL ( 20 calls) v_xc : 0.31s CPU 0.31s WALL ( 20 calls) newd : 5.06s CPU 7.24s WALL ( 20 calls) mix_rho : 0.32s CPU 0.33s WALL ( 19 calls) Called by c_bands: init_us_2 : 2.20s CPU 2.24s WALL ( 507 calls) cegterg : 378.58s CPU 388.25s WALL ( 247 calls) Called by sum_band: sum_band:bec : 3.12s CPU 3.11s WALL ( 247 calls) addusdens : 2.44s CPU 4.53s WALL ( 19 calls) Called by *egterg: h_psi : 273.38s CPU 274.42s WALL ( 950 calls) s_psi : 25.92s CPU 25.90s WALL ( 950 calls) g_psi : 0.78s CPU 0.82s WALL ( 690 calls) cdiaghg : 31.38s CPU 31.70s WALL ( 937 calls) cegterg:over : 18.15s CPU 18.08s WALL ( 690 calls) cegterg:upda : 18.50s CPU 18.52s WALL ( 690 calls) cegterg:last : 6.76s CPU 6.76s WALL ( 247 calls) cdiaghg:chol : 1.97s CPU 2.04s WALL ( 937 calls) cdiaghg:inve : 1.44s CPU 1.53s WALL ( 937 calls) cdiaghg:para : 2.85s CPU 2.77s WALL ( 1874 calls) Called by h_psi: h_psi:vloc : 219.55s CPU 220.46s WALL ( 950 calls) h_psi:vnl : 51.85s CPU 51.91s WALL ( 950 calls) add_vuspsi : 27.44s CPU 27.48s WALL ( 950 calls) General routines calbec : 34.16s CPU 34.22s WALL ( 1197 calls) fft : 0.48s CPU 0.49s WALL ( 376 calls) fftw : 250.44s CPU 251.38s WALL ( 437020 calls) Parallel routines fft_scatter : 58.12s CPU 58.37s WALL ( 437396 calls) PWSCF : 8m18.03s CPU 8m37.20s WALL This run was terminated on: 19:22: 6 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=