Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 18:59:21 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 107 62 17 4435 1955 290 Max 108 63 18 4441 1976 293 Sum 3877 2245 637 159733 70721 10489 bravais-lattice index = 14 lattice parameter (alat) = 13.1887 a.u. unit-cell volume = 1622.1387 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 130.00 number of Kohn-Sham states= 156 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.188670 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 O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 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 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 O 6.00 15.99940 O( 1.00) N 5.00 14.00670 N( 1.00) Ag 11.00 107.86820 Ag( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 159733 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 70721 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.20 Mb ( 504, 156) NL pseudopotentials 1.40 Mb ( 252, 364) Each V/rho on FFT grid 0.26 Mb ( 16875) Each G-vector array 0.03 Mb ( 4437) G-vector shells 0.01 Mb ( 904) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.80 Mb ( 504, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.73 Mb ( 364, 2, 156) Arrays for rho mixing 2.06 Mb ( 16875, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 129.99720, renormalised to 130.00000 Starting wfc are 198 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 66.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 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 14.6 secs total energy = -863.85649244 Ry Harris-Foulkes estimate = -867.81940851 Ry estimated scf accuracy < 4.83163336 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.0 total cpu time spent up to now is 29.7 secs total energy = -863.59781398 Ry Harris-Foulkes estimate = -873.00815040 Ry estimated scf accuracy < 28.04826217 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 4.0 total cpu time spent up to now is 44.6 secs total energy = -866.75482935 Ry Harris-Foulkes estimate = -868.24398175 Ry estimated scf accuracy < 8.09637004 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-03, avg # of iterations = 2.2 total cpu time spent up to now is 52.7 secs total energy = -867.24218497 Ry Harris-Foulkes estimate = -867.30822881 Ry estimated scf accuracy < 0.43142537 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-04, avg # of iterations = 3.2 total cpu time spent up to now is 61.6 secs total energy = -867.26291487 Ry Harris-Foulkes estimate = -867.28746106 Ry estimated scf accuracy < 0.08068567 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.21E-05, avg # of iterations = 4.7 total cpu time spent up to now is 72.2 secs total energy = -867.27082261 Ry Harris-Foulkes estimate = -867.27905399 Ry estimated scf accuracy < 0.04120044 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.17E-05, avg # of iterations = 2.0 total cpu time spent up to now is 80.4 secs total energy = -867.27321133 Ry Harris-Foulkes estimate = -867.27704137 Ry estimated scf accuracy < 0.01443166 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.9 total cpu time spent up to now is 88.3 secs total energy = -867.27485425 Ry Harris-Foulkes estimate = -867.27764107 Ry estimated scf accuracy < 0.02087090 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 1.0 total cpu time spent up to now is 95.8 secs total energy = -867.27594494 Ry Harris-Foulkes estimate = -867.27627707 Ry estimated scf accuracy < 0.00127755 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.83E-07, avg # of iterations = 3.7 total cpu time spent up to now is 106.0 secs total energy = -867.27628045 Ry Harris-Foulkes estimate = -867.27637036 Ry estimated scf accuracy < 0.00117187 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.01E-07, avg # of iterations = 1.0 total cpu time spent up to now is 113.5 secs total energy = -867.27629979 Ry Harris-Foulkes estimate = -867.27631615 Ry estimated scf accuracy < 0.00011158 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 3.0 total cpu time spent up to now is 122.7 secs total energy = -867.27630794 Ry Harris-Foulkes estimate = -867.27630871 Ry estimated scf accuracy < 0.00000503 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.87E-09, avg # of iterations = 3.1 total cpu time spent up to now is 135.3 secs total energy = -867.27631003 Ry Harris-Foulkes estimate = -867.27631026 Ry estimated scf accuracy < 0.00000066 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.10E-10, avg # of iterations = 1.9 total cpu time spent up to now is 143.3 secs total energy = -867.27631005 Ry Harris-Foulkes estimate = -867.27631009 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.33E-11, avg # of iterations = 3.1 total cpu time spent up to now is 156.1 secs total energy = -867.27631008 Ry Harris-Foulkes estimate = -867.27631009 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-11, avg # of iterations = 1.0 total cpu time spent up to now is 163.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8801 PWs) bands (ev): -12.7341 -12.7341 -11.8227 -11.8227 -11.8072 -11.8072 -11.8072 -11.8072 -11.3874 -11.3874 -11.3874 -11.3874 -11.3746 -11.3746 -10.6055 -10.6055 -6.5651 -6.5651 -1.5338 -1.5338 -1.5338 -1.5338 -0.8982 -0.8982 -0.8982 -0.8982 -0.7112 -0.7112 -0.6123 -0.6123 0.2640 0.2640 0.2640 0.2640 0.4334 0.4334 0.8905 0.8905 0.8905 0.8905 0.9458 0.9458 1.0686 1.0686 1.0686 1.0686 1.2905 1.2905 1.2905 1.2905 1.4489 1.4489 1.5261 1.5261 1.5261 1.5261 1.9428 1.9428 2.0828 2.0828 2.0828 2.0828 2.2948 2.2948 2.3363 2.3363 2.3363 2.3363 2.5884 2.5884 2.7316 2.7316 2.7665 2.7665 2.8875 2.8875 2.8875 2.8875 2.9735 2.9735 2.9735 2.9735 3.1008 3.1008 3.1008 3.1008 3.2447 3.2447 3.2447 3.2447 3.3037 3.3037 3.4734 3.4734 3.7307 3.7307 3.7497 3.7497 3.7497 3.7497 4.3666 4.3666 4.4385 4.4385 4.5718 4.5718 4.5718 4.5718 5.1416 5.1416 5.1416 5.1416 5.3490 5.3490 5.4860 5.4860 5.4860 5.4860 5.5809 5.5809 5.8724 5.8724 5.9682 5.9682 5.9682 5.9682 6.3648 6.3648 6.3648 6.3648 6.3970 6.3970 6.3970 6.3970 6.4813 6.4813 6.5002 6.5002 6.9811 6.9811 6.9811 6.9811 7.5447 7.5447 12.2865 12.2865 12.2902 12.2902 12.2902 12.2902 13.1014 13.1014 13.1015 13.1015 13.3426 13.3426 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 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8828 PWs) bands (ev): -12.7145 -12.7145 -11.8404 -11.8404 -11.8171 -11.8171 -11.8095 -11.8095 -11.3987 -11.3987 -11.3849 -11.3849 -11.3748 -11.3748 -10.5824 -10.5824 -6.5682 -6.5682 -1.5492 -1.5492 -1.5439 -1.5439 -0.9421 -0.9421 -0.9064 -0.9064 -0.7322 -0.7322 -0.5804 -0.5804 0.2192 0.2192 0.2581 0.2581 0.4168 0.4168 0.9821 0.9821 1.0346 1.0346 1.0751 1.0751 1.1149 1.1149 1.1181 1.1181 1.3158 1.3158 1.3335 1.3335 1.4776 1.4776 1.5034 1.5034 1.5215 1.5215 1.8383 1.8383 1.9623 1.9623 2.0203 2.0203 2.1682 2.1682 2.3074 2.3074 2.3303 2.3303 2.6054 2.6054 2.6607 2.6607 2.6832 2.6832 2.8070 2.8070 2.8837 2.8837 3.0024 3.0024 3.0106 3.0106 3.0846 3.0846 3.0890 3.0890 3.1184 3.1184 3.2482 3.2482 3.2702 3.2702 3.5236 3.5236 3.6427 3.6427 3.6920 3.6920 3.7092 3.7092 4.5880 4.5880 4.6347 4.6347 4.8534 4.8534 4.8806 4.8806 4.9398 4.9398 5.0523 5.0523 5.3739 5.3739 5.5465 5.5465 5.6711 5.6711 5.7343 5.7343 5.7422 5.7422 5.7972 5.7972 5.8974 5.8974 5.9955 5.9955 6.2525 6.2525 6.2615 6.2615 6.4316 6.4316 6.4471 6.4471 6.5541 6.5541 6.9900 6.9900 6.9921 6.9921 8.2122 8.2122 11.5229 11.5229 12.3234 12.3234 12.3254 12.3254 12.8165 12.8165 12.8969 12.8969 12.9497 12.9497 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 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8802 PWs) bands (ev): -12.6937 -12.6937 -11.8658 -11.8658 -11.8206 -11.8206 -11.8117 -11.8117 -11.4108 -11.4108 -11.3824 -11.3824 -11.3730 -11.3730 -10.5603 -10.5603 -6.5713 -6.5713 -1.5636 -1.5636 -1.5533 -1.5533 -0.9910 -0.9910 -0.9131 -0.9131 -0.7440 -0.7440 -0.5464 -0.5464 0.1780 0.1780 0.2371 0.2371 0.4230 0.4230 1.0925 1.0925 1.1444 1.1444 1.1534 1.1534 1.2536 1.2536 1.2731 1.2731 1.3024 1.3024 1.3765 1.3765 1.4852 1.4852 1.5088 1.5088 1.5341 1.5341 1.6735 1.6735 1.7879 1.7879 1.9634 1.9634 2.0715 2.0715 2.2644 2.2644 2.2982 2.2982 2.4516 2.4516 2.6187 2.6187 2.7419 2.7419 2.7838 2.7838 2.8001 2.8001 2.8947 2.8947 2.9697 2.9697 3.0476 3.0476 3.0786 3.0786 3.1480 3.1480 3.3034 3.3034 3.3220 3.3220 3.5707 3.5707 3.6095 3.6095 3.6801 3.6801 3.7200 3.7200 4.7719 4.7719 4.8112 4.8112 4.9209 4.9209 5.1000 5.1000 5.1044 5.1044 5.2386 5.2386 5.2714 5.2714 5.4607 5.4607 5.4856 5.4856 5.5900 5.5900 5.7735 5.7735 5.7897 5.7897 5.7973 5.7973 5.8555 5.8555 6.1502 6.1502 6.1614 6.1614 6.4254 6.4254 6.4800 6.4800 6.5971 6.5971 6.9957 6.9957 7.0002 7.0002 9.0087 9.0087 10.6462 10.6462 12.3556 12.3556 12.3618 12.3618 12.5091 12.5091 12.6842 12.6842 12.7113 12.7113 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 1.0000 1.0000 1.0000 1.0000 0.7748 0.7748 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8828 PWs) bands (ev): -12.7145 -12.7145 -11.8404 -11.8404 -11.8171 -11.8171 -11.8095 -11.8095 -11.3987 -11.3987 -11.3849 -11.3849 -11.3748 -11.3748 -10.5824 -10.5824 -6.5682 -6.5682 -1.5492 -1.5492 -1.5439 -1.5439 -0.9421 -0.9421 -0.9064 -0.9064 -0.7322 -0.7322 -0.5804 -0.5804 0.2192 0.2192 0.2581 0.2581 0.4168 0.4168 0.9821 0.9821 1.0346 1.0346 1.0751 1.0751 1.1149 1.1149 1.1181 1.1181 1.3158 1.3158 1.3335 1.3335 1.4776 1.4776 1.5034 1.5034 1.5215 1.5215 1.8383 1.8383 1.9623 1.9623 2.0203 2.0203 2.1682 2.1682 2.3074 2.3074 2.3303 2.3303 2.6054 2.6054 2.6607 2.6607 2.6832 2.6832 2.8070 2.8070 2.8837 2.8837 3.0024 3.0024 3.0106 3.0106 3.0846 3.0846 3.0890 3.0890 3.1184 3.1184 3.2482 3.2482 3.2702 3.2702 3.5236 3.5236 3.6427 3.6427 3.6920 3.6920 3.7092 3.7092 4.5880 4.5880 4.6347 4.6347 4.8534 4.8534 4.8806 4.8806 4.9398 4.9398 5.0523 5.0523 5.3739 5.3739 5.5465 5.5465 5.6711 5.6711 5.7343 5.7343 5.7422 5.7422 5.7972 5.7972 5.8974 5.8974 5.9955 5.9955 6.2525 6.2525 6.2615 6.2615 6.4316 6.4316 6.4471 6.4471 6.5542 6.5542 6.9900 6.9900 6.9921 6.9921 8.2122 8.2122 11.5229 11.5229 12.3234 12.3234 12.3254 12.3254 12.8165 12.8165 12.8969 12.8969 12.9497 12.9497 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 1.0000 1.0000 1.0000 1.0000 0.0019 0.0019 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8836 PWs) bands (ev): -12.7080 -12.7080 -11.8435 -11.8435 -11.8205 -11.8205 -11.8126 -11.8126 -11.4062 -11.4062 -11.3824 -11.3824 -11.3728 -11.3728 -10.5748 -10.5748 -6.5713 -6.5713 -1.5503 -1.5503 -1.5125 -1.5125 -0.9497 -0.9497 -0.9097 -0.9097 -0.7407 -0.7407 -0.5408 -0.5408 0.2185 0.2185 0.2359 0.2359 0.3885 0.3885 0.9835 0.9835 0.9879 0.9879 1.0372 1.0372 1.1520 1.1520 1.2231 1.2231 1.3012 1.3012 1.3483 1.3483 1.4484 1.4484 1.5055 1.5055 1.5427 1.5427 1.8247 1.8247 1.9475 1.9475 2.0182 2.0182 2.0482 2.0482 2.2086 2.2086 2.2790 2.2790 2.5934 2.5934 2.6128 2.6128 2.7513 2.7513 2.7591 2.7591 2.8960 2.8960 2.9192 2.9192 2.9896 2.9896 3.0590 3.0590 3.1118 3.1118 3.1978 3.1978 3.2666 3.2666 3.3146 3.3146 3.5375 3.5375 3.6978 3.6978 3.8842 3.8842 3.9210 3.9210 4.4404 4.4404 4.5542 4.5542 4.6579 4.6579 5.0223 5.0223 5.1373 5.1373 5.1626 5.1626 5.2989 5.2989 5.4372 5.4372 5.7010 5.7010 5.7531 5.7531 5.7908 5.7908 5.8677 5.8677 5.8891 5.8891 5.8994 5.8994 6.1955 6.1955 6.2517 6.2517 6.2609 6.2609 6.5252 6.5252 6.5707 6.5707 6.9758 6.9758 7.0141 7.0141 8.2922 8.2922 11.5239 11.5239 12.1954 12.1954 12.2193 12.2193 12.4361 12.4361 13.1503 13.1503 13.2512 13.2512 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 1.0000 1.0000 1.0000 1.0000 0.1097 0.1097 0.0020 0.0020 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.6872 -12.6872 -11.8598 -11.8598 -11.8313 -11.8313 -11.8177 -11.8177 -11.4100 -11.4100 -11.3850 -11.3850 -11.3730 -11.3730 -10.5528 -10.5528 -6.5764 -6.5764 -1.5266 -1.5266 -1.5195 -1.5195 -0.9806 -0.9806 -0.9252 -0.9252 -0.7598 -0.7598 -0.4909 -0.4909 0.1864 0.1864 0.2210 0.2210 0.3731 0.3731 1.0555 1.0555 1.0912 1.0912 1.1378 1.1378 1.2071 1.2071 1.3066 1.3066 1.3268 1.3268 1.3666 1.3666 1.4364 1.4364 1.5060 1.5060 1.5445 1.5445 1.6785 1.6785 1.8078 1.8078 1.9250 1.9250 1.9566 1.9566 2.1002 2.1002 2.2046 2.2046 2.5272 2.5272 2.6112 2.6112 2.6860 2.6860 2.7121 2.7121 2.8162 2.8162 2.8803 2.8803 3.0102 3.0102 3.0845 3.0845 3.1950 3.1950 3.2266 3.2266 3.3287 3.3287 3.3804 3.3804 3.5739 3.5739 3.7004 3.7004 3.7872 3.7872 4.0447 4.0447 4.6296 4.6296 4.8226 4.8226 4.8649 4.8649 4.9782 4.9782 5.0375 5.0375 5.2345 5.2345 5.4029 5.4029 5.4802 5.4802 5.5368 5.5368 5.6061 5.6061 5.6757 5.6757 5.7920 5.7920 5.9108 5.9108 5.9582 5.9582 6.0614 6.0614 6.1761 6.1761 6.3579 6.3579 6.4215 6.4215 6.5277 6.5277 6.9848 6.9848 7.0225 7.0225 8.9645 8.9645 10.9414 10.9414 11.6200 11.6200 12.1494 12.1494 12.4014 12.4014 13.0414 13.0414 13.2966 13.2966 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3397 0.3397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.6941 -12.6941 -11.8512 -11.8512 -11.8325 -11.8325 -11.8149 -11.8149 -11.4006 -11.4006 -11.3893 -11.3893 -11.3754 -11.3754 -10.5601 -10.5601 -6.5733 -6.5733 -1.5581 -1.5581 -1.5190 -1.5190 -0.9634 -0.9634 -0.9300 -0.9300 -0.7550 -0.7550 -0.5243 -0.5243 0.1926 0.1926 0.2404 0.2404 0.3881 0.3881 0.9824 0.9824 1.1042 1.1042 1.1362 1.1362 1.2165 1.2165 1.2996 1.2996 1.3304 1.3304 1.3581 1.3581 1.4773 1.4773 1.4810 1.4810 1.5375 1.5375 1.7387 1.7387 1.8458 1.8458 1.9465 1.9465 2.0418 2.0418 2.1557 2.1557 2.2877 2.2877 2.4646 2.4646 2.6423 2.6423 2.6896 2.6896 2.7602 2.7602 2.8086 2.8086 2.8681 2.8681 3.0274 3.0274 3.0635 3.0635 3.1271 3.1271 3.2264 3.2264 3.2660 3.2660 3.3472 3.3472 3.5619 3.5619 3.5828 3.5828 3.6845 3.6845 4.2011 4.2011 4.4701 4.4701 4.7904 4.7904 4.8052 4.8052 4.9513 4.9513 5.1396 5.1396 5.1625 5.1625 5.4732 5.4732 5.4951 5.4951 5.5700 5.5700 5.6559 5.6559 5.6945 5.6945 5.7787 5.7787 5.8669 5.8669 5.9818 5.9818 6.0070 6.0070 6.2237 6.2237 6.3995 6.3995 6.4517 6.4517 6.5253 6.5253 6.9990 6.9990 7.0028 7.0028 8.8189 8.8189 11.0355 11.0355 11.7658 11.7658 12.2317 12.2317 12.5772 12.5772 12.8698 12.8698 13.3736 13.3736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8802 PWs) bands (ev): -12.6937 -12.6937 -11.8658 -11.8658 -11.8206 -11.8206 -11.8117 -11.8117 -11.4109 -11.4109 -11.3824 -11.3824 -11.3730 -11.3730 -10.5603 -10.5603 -6.5713 -6.5713 -1.5636 -1.5636 -1.5533 -1.5533 -0.9910 -0.9910 -0.9131 -0.9131 -0.7440 -0.7440 -0.5464 -0.5464 0.1780 0.1780 0.2371 0.2371 0.4230 0.4230 1.0925 1.0925 1.1444 1.1444 1.1534 1.1534 1.2536 1.2536 1.2731 1.2731 1.3024 1.3024 1.3765 1.3765 1.4852 1.4852 1.5088 1.5088 1.5341 1.5341 1.6735 1.6735 1.7879 1.7879 1.9634 1.9634 2.0715 2.0715 2.2644 2.2644 2.2982 2.2982 2.4516 2.4516 2.6187 2.6187 2.7419 2.7419 2.7838 2.7838 2.8001 2.8001 2.8947 2.8947 2.9697 2.9697 3.0476 3.0476 3.0786 3.0786 3.1480 3.1480 3.3034 3.3034 3.3220 3.3220 3.5707 3.5707 3.6095 3.6095 3.6801 3.6801 3.7200 3.7200 4.7719 4.7719 4.8112 4.8112 4.9209 4.9209 5.1000 5.1000 5.1044 5.1044 5.2386 5.2386 5.2714 5.2714 5.4607 5.4607 5.4856 5.4856 5.5900 5.5900 5.7735 5.7735 5.7897 5.7897 5.7973 5.7973 5.8555 5.8555 6.1502 6.1502 6.1614 6.1614 6.4254 6.4254 6.4800 6.4800 6.5971 6.5971 6.9957 6.9957 7.0002 7.0002 9.0087 9.0087 10.6462 10.6462 12.3556 12.3556 12.3618 12.3618 12.5091 12.5091 12.6842 12.6842 12.7113 12.7113 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 1.0000 1.0000 1.0000 1.0000 0.7748 0.7748 0.6010 0.6010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.6872 -12.6872 -11.8598 -11.8598 -11.8313 -11.8313 -11.8177 -11.8177 -11.4100 -11.4100 -11.3850 -11.3850 -11.3730 -11.3730 -10.5528 -10.5528 -6.5764 -6.5764 -1.5266 -1.5266 -1.5195 -1.5195 -0.9806 -0.9806 -0.9252 -0.9252 -0.7598 -0.7598 -0.4909 -0.4909 0.1864 0.1864 0.2210 0.2210 0.3731 0.3731 1.0555 1.0555 1.0912 1.0912 1.1378 1.1378 1.2071 1.2071 1.3066 1.3066 1.3268 1.3268 1.3666 1.3666 1.4364 1.4364 1.5060 1.5060 1.5445 1.5445 1.6785 1.6785 1.8078 1.8078 1.9250 1.9250 1.9566 1.9566 2.1002 2.1002 2.2046 2.2046 2.5272 2.5272 2.6112 2.6112 2.6860 2.6860 2.7121 2.7121 2.8162 2.8162 2.8803 2.8803 3.0102 3.0102 3.0845 3.0845 3.1951 3.1951 3.2266 3.2266 3.3287 3.3287 3.3804 3.3804 3.5739 3.5739 3.7004 3.7004 3.7872 3.7872 4.0447 4.0447 4.6296 4.6296 4.8226 4.8226 4.8649 4.8649 4.9782 4.9782 5.0375 5.0375 5.2345 5.2345 5.4029 5.4029 5.4802 5.4802 5.5368 5.5368 5.6061 5.6061 5.6757 5.6757 5.7920 5.7920 5.9108 5.9108 5.9582 5.9582 6.0614 6.0614 6.1761 6.1761 6.3579 6.3579 6.4215 6.4215 6.5277 6.5277 6.9848 6.9848 7.0225 7.0225 8.9645 8.9645 10.9414 10.9414 11.6200 11.6200 12.1494 12.1494 12.4014 12.4014 13.0414 13.0414 13.2966 13.2966 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3397 0.3397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8904 PWs) bands (ev): -12.6803 -12.6803 -11.8720 -11.8720 -11.8273 -11.8273 -11.8179 -11.8179 -11.4262 -11.4262 -11.3775 -11.3775 -11.3685 -11.3685 -10.5456 -10.5456 -6.5815 -6.5815 -1.4918 -1.4918 -1.4836 -1.4836 -1.0042 -1.0042 -0.9109 -0.9109 -0.7587 -0.7587 -0.4178 -0.4178 0.1727 0.1727 0.1862 0.1862 0.3425 0.3425 0.9874 0.9874 1.1097 1.1097 1.1159 1.1159 1.1293 1.1293 1.3109 1.3109 1.3801 1.3801 1.3816 1.3816 1.3884 1.3884 1.5072 1.5072 1.5369 1.5369 1.6152 1.6152 1.7265 1.7265 1.8570 1.8570 2.0078 2.0078 2.0385 2.0385 2.0994 2.0994 2.5825 2.5825 2.5902 2.5902 2.7106 2.7106 2.7119 2.7119 2.7669 2.7669 3.0038 3.0038 3.0079 3.0079 3.0734 3.0734 3.0908 3.0908 3.3116 3.3116 3.4106 3.4106 3.4461 3.4461 3.5862 3.5862 3.7764 3.7764 3.9249 3.9249 4.3233 4.3233 4.5473 4.5473 4.6251 4.6251 4.9500 4.9500 5.0683 5.0683 5.2615 5.2615 5.2707 5.2707 5.3052 5.3052 5.3433 5.3433 5.3687 5.3687 5.5416 5.5416 5.6026 5.6026 5.8318 5.8318 5.9831 5.9831 6.0333 6.0333 6.0866 6.0866 6.1845 6.1845 6.2713 6.2713 6.4021 6.4021 6.5004 6.5004 6.9668 6.9668 7.0446 7.0446 8.9204 8.9204 11.0446 11.0446 11.6311 11.6311 12.0380 12.0380 12.0774 12.0774 13.0871 13.0871 13.2727 13.2727 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 1.0000 1.0000 0.9999 0.9999 0.9973 0.9973 0.2170 0.2170 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.6872 -12.6872 -11.8598 -11.8598 -11.8313 -11.8313 -11.8177 -11.8177 -11.4100 -11.4100 -11.3850 -11.3850 -11.3730 -11.3730 -10.5528 -10.5528 -6.5764 -6.5764 -1.5266 -1.5266 -1.5195 -1.5195 -0.9806 -0.9806 -0.9252 -0.9252 -0.7598 -0.7598 -0.4909 -0.4909 0.1864 0.1864 0.2210 0.2210 0.3731 0.3731 1.0555 1.0555 1.0912 1.0912 1.1378 1.1378 1.2071 1.2071 1.3066 1.3066 1.3268 1.3268 1.3666 1.3666 1.4364 1.4364 1.5060 1.5060 1.5445 1.5445 1.6785 1.6785 1.8078 1.8078 1.9250 1.9250 1.9566 1.9566 2.1002 2.1002 2.2046 2.2046 2.5272 2.5272 2.6112 2.6112 2.6860 2.6860 2.7121 2.7121 2.8162 2.8162 2.8803 2.8803 3.0102 3.0102 3.0845 3.0845 3.1950 3.1950 3.2266 3.2266 3.3287 3.3287 3.3804 3.3804 3.5739 3.5739 3.7004 3.7004 3.7872 3.7872 4.0447 4.0447 4.6296 4.6296 4.8226 4.8226 4.8649 4.8649 4.9782 4.9782 5.0375 5.0375 5.2345 5.2345 5.4029 5.4029 5.4802 5.4802 5.5368 5.5368 5.6061 5.6061 5.6757 5.6757 5.7920 5.7920 5.9108 5.9108 5.9582 5.9582 6.0614 6.0614 6.1761 6.1761 6.3579 6.3579 6.4215 6.4215 6.5277 6.5277 6.9848 6.9848 7.0225 7.0225 8.9645 8.9645 10.9414 10.9414 11.6200 11.6200 12.1494 12.1494 12.4014 12.4014 13.0414 13.0414 13.2966 13.2966 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 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.3397 0.3397 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8822 PWs) bands (ev): -12.6941 -12.6941 -11.8512 -11.8512 -11.8325 -11.8325 -11.8149 -11.8149 -11.4006 -11.4006 -11.3893 -11.3893 -11.3754 -11.3754 -10.5601 -10.5601 -6.5733 -6.5733 -1.5581 -1.5581 -1.5190 -1.5190 -0.9634 -0.9634 -0.9300 -0.9300 -0.7550 -0.7550 -0.5243 -0.5243 0.1926 0.1926 0.2404 0.2404 0.3881 0.3881 0.9824 0.9824 1.1042 1.1042 1.1362 1.1362 1.2165 1.2165 1.2996 1.2996 1.3304 1.3304 1.3581 1.3581 1.4773 1.4773 1.4810 1.4810 1.5375 1.5375 1.7387 1.7387 1.8458 1.8458 1.9465 1.9465 2.0418 2.0418 2.1557 2.1557 2.2877 2.2877 2.4646 2.4646 2.6423 2.6423 2.6896 2.6896 2.7602 2.7602 2.8086 2.8086 2.8681 2.8681 3.0274 3.0274 3.0635 3.0635 3.1271 3.1271 3.2264 3.2264 3.2660 3.2660 3.3472 3.3472 3.5619 3.5619 3.5828 3.5828 3.6845 3.6845 4.2011 4.2011 4.4701 4.4701 4.7904 4.7904 4.8052 4.8052 4.9513 4.9513 5.1396 5.1396 5.1625 5.1625 5.4732 5.4732 5.4951 5.4951 5.5700 5.5700 5.6559 5.6559 5.6945 5.6945 5.7787 5.7787 5.8669 5.8669 5.9818 5.9818 6.0070 6.0070 6.2237 6.2237 6.3995 6.3995 6.4517 6.4517 6.5253 6.5253 6.9990 6.9990 7.0028 7.0028 8.8189 8.8189 11.0355 11.0355 11.7658 11.7658 12.2317 12.2317 12.5773 12.5773 12.8698 12.8698 13.3736 13.3736 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0153 0.0153 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 8792 PWs) bands (ev): -12.6802 -12.6802 -11.8551 -11.8551 -11.8434 -11.8434 -11.8217 -11.8217 -11.4023 -11.4023 -11.3955 -11.3955 -11.3717 -11.3717 -10.5456 -10.5456 -6.5794 -6.5794 -1.5286 -1.5286 -1.4835 -1.4835 -0.9767 -0.9767 -0.9378 -0.9378 -0.7711 -0.7711 -0.4578 -0.4578 0.1895 0.1895 0.2082 0.2082 0.3556 0.3556 1.0326 1.0326 1.0480 1.0480 1.1014 1.1014 1.3030 1.3030 1.3355 1.3355 1.3363 1.3363 1.3602 1.3602 1.4397 1.4397 1.4922 1.4922 1.5537 1.5537 1.7188 1.7188 1.7284 1.7284 1.8035 1.8035 1.9759 1.9759 2.0034 2.0034 2.3164 2.3164 2.4531 2.4531 2.6139 2.6139 2.6753 2.6753 2.6876 2.6876 2.7576 2.7576 2.8386 2.8386 3.0325 3.0325 3.1636 3.1636 3.1816 3.1816 3.3226 3.3226 3.3296 3.3296 3.3791 3.3791 3.4338 3.4338 3.5949 3.5949 4.3191 4.3191 4.3456 4.3456 4.4017 4.4017 4.6043 4.6043 4.8767 4.8767 4.9105 4.9105 5.1953 5.1953 5.2665 5.2665 5.3524 5.3524 5.3840 5.3840 5.6065 5.6065 5.6426 5.6426 5.6724 5.6724 5.7363 5.7363 5.9629 5.9629 5.9957 5.9957 6.0452 6.0452 6.1477 6.1477 6.3446 6.3446 6.3572 6.3572 6.4751 6.4751 6.9908 6.9908 7.0245 7.0245 9.1340 9.1340 11.1049 11.1049 11.4317 11.4317 11.4562 11.4562 12.8167 12.8167 12.9280 12.9280 13.6864 13.6864 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 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.8049 0.8049 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.1670 ev ! total energy = -867.27631008 Ry Harris-Foulkes estimate = -867.27631009 Ry estimated scf accuracy < 9.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -415.03038293 Ry hartree contribution = 312.59276525 Ry xc contribution = -220.42177641 Ry ewald contribution = -544.41603368 Ry smearing contrib. (-TS) = -0.00088230 Ry convergence has been achieved in 16 iterations Writing output data file Ag7NO8.save init_run : 3.69s CPU 3.84s WALL ( 1 calls) electrons : 155.16s CPU 157.74s WALL ( 1 calls) Called by init_run: wfcinit : 3.26s CPU 3.34s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 132.87s CPU 134.03s WALL ( 16 calls) sum_band : 19.93s CPU 20.63s WALL ( 16 calls) v_of_rho : 0.20s CPU 0.20s WALL ( 17 calls) v_h : 0.02s CPU 0.02s WALL ( 17 calls) v_xc : 0.18s CPU 0.18s WALL ( 17 calls) newd : 2.02s CPU 2.74s WALL ( 17 calls) mix_rho : 0.14s CPU 0.14s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.38s CPU 0.35s WALL ( 429 calls) cegterg : 126.01s CPU 127.07s WALL ( 208 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.06s WALL ( 208 calls) addusdens : 1.01s CPU 1.57s WALL ( 16 calls) Called by *egterg: h_psi : 76.61s CPU 77.32s WALL ( 776 calls) s_psi : 10.00s CPU 9.96s WALL ( 776 calls) g_psi : 0.11s CPU 0.15s WALL ( 555 calls) cdiaghg : 26.45s CPU 26.82s WALL ( 763 calls) cegterg:over : 5.44s CPU 5.45s WALL ( 555 calls) cegterg:upda : 4.16s CPU 4.10s WALL ( 555 calls) cegterg:last : 1.93s CPU 1.89s WALL ( 208 calls) cdiaghg:chol : 1.80s CPU 1.75s WALL ( 763 calls) cdiaghg:inve : 1.19s CPU 1.28s WALL ( 763 calls) cdiaghg:para : 2.32s CPU 2.34s WALL ( 1526 calls) Called by h_psi: h_psi:vloc : 60.16s CPU 60.77s WALL ( 776 calls) h_psi:vnl : 16.18s CPU 16.28s WALL ( 776 calls) add_vuspsi : 8.54s CPU 8.57s WALL ( 776 calls) General routines calbec : 10.69s CPU 10.76s WALL ( 984 calls) fft : 0.38s CPU 0.38s WALL ( 511 calls) ffts : 0.04s CPU 0.04s WALL ( 132 calls) fftw : 66.68s CPU 67.45s WALL ( 385812 calls) interpolate : 0.15s CPU 0.15s WALL ( 132 calls) Parallel routines fft_scatter : 22.13s CPU 22.27s WALL ( 386455 calls) PWSCF : 2m43.17s CPU 2m47.84s WALL This run was terminated on: 19: 2: 9 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=