Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 3:30:25 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 42 32 9 1554 1016 151 Max 43 33 10 1561 1038 155 Sum 3067 2335 649 112123 73889 10969 bravais-lattice index = 14 lattice parameter (alat) = 14.3298 a.u. unit-cell volume = 2080.6879 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 126.00 number of Kohn-Sham states= 152 kinetic-energy cutoff = 41.0000 Ry charge density cutoff = 217.0000 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)= 14.329817 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 S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 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 1151 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 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 S 6.00 32.06500 S( 1.00) In 13.00 114.81800 In( 1.00) 12 Sym. Ops., with inversion, found (10 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.5000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 1.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( -1 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 1 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( -0.2886751 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( 0.7500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 13 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.3061862), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0156250 k( 4) = ( 0.0000000 0.2886751 -0.1020621), wk = 0.0937500 k( 5) = ( 0.0000000 0.2886751 0.2041241), wk = 0.0937500 k( 6) = ( 0.0000000 0.2886751 -0.7144345), wk = 0.0937500 k( 7) = ( 0.0000000 0.2886751 -0.4082483), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5773503 0.5103104), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0468750 k( 11) = ( 0.2500000 -0.7216878 0.1020621), wk = 0.1875000 k( 12) = ( 0.2500000 -0.7216878 0.4082483), wk = 0.0937500 k( 13) = ( 0.2500000 -0.7216878 -0.2041241), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0312500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0156250 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0937500 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0937500 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0937500 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0468750 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 11) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.1875000 k( 12) = ( 0.2500000 -0.5000000 0.2500000), wk = 0.0937500 k( 13) = ( 0.2500000 -0.5000000 -0.2500000), wk = 0.0937500 Dense grid: 112123 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 73889 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.61 Mb ( 264, 152) NL pseudopotentials 0.96 Mb ( 132, 476) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1561) G-vector shells 0.00 Mb ( 579) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.45 Mb ( 264, 608) Each subspace H/S matrix 0.16 Mb ( 101, 101) Each matrix 2.21 Mb ( 476, 2, 152) Arrays for rho mixing 0.63 Mb ( 5184, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 125.98216, renormalised to 126.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 5.3 secs per-process dynamical memory: 48.5 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.9 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.74E-04, avg # of iterations = 2.4 total cpu time spent up to now is 21.9 secs total energy = -1008.61808329 Ry Harris-Foulkes estimate = -1009.10493030 Ry estimated scf accuracy < 0.71158450 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.65E-04, avg # of iterations = 2.4 total cpu time spent up to now is 30.9 secs total energy = -1008.80782692 Ry Harris-Foulkes estimate = -1008.98509797 Ry estimated scf accuracy < 0.31769850 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-04, avg # of iterations = 3.0 total cpu time spent up to now is 39.9 secs total energy = -1008.87850540 Ry Harris-Foulkes estimate = -1008.88451738 Ry estimated scf accuracy < 0.01139266 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.04E-06, avg # of iterations = 6.8 total cpu time spent up to now is 54.8 secs total energy = -1008.88143150 Ry Harris-Foulkes estimate = -1008.88559299 Ry estimated scf accuracy < 0.00946810 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-06, avg # of iterations = 2.5 total cpu time spent up to now is 63.3 secs total energy = -1008.88341332 Ry Harris-Foulkes estimate = -1008.88348143 Ry estimated scf accuracy < 0.00018484 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 3.2 total cpu time spent up to now is 73.5 secs total energy = -1008.88347663 Ry Harris-Foulkes estimate = -1008.88347704 Ry estimated scf accuracy < 0.00000391 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.10E-09, avg # of iterations = 3.1 total cpu time spent up to now is 82.8 secs total energy = -1008.88347780 Ry Harris-Foulkes estimate = -1008.88347758 Ry estimated scf accuracy < 0.00000031 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-10, avg # of iterations = 3.1 total cpu time spent up to now is 92.8 secs total energy = -1008.88347786 Ry Harris-Foulkes estimate = -1008.88347791 Ry estimated scf accuracy < 0.00000012 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.69E-11, avg # of iterations = 2.0 total cpu time spent up to now is 101.0 secs total energy = -1008.88347788 Ry Harris-Foulkes estimate = -1008.88347789 Ry estimated scf accuracy < 0.00000002 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-11, avg # of iterations = 2.0 total cpu time spent up to now is 108.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9257 PWs) bands (ev): -7.1092 -7.1092 -7.1092 -7.1092 -7.0735 -7.0735 -6.7784 -6.7784 -6.7408 -6.7408 -6.7408 -6.7408 -6.7090 -6.7090 -6.7090 -6.7090 -6.6869 -6.6869 -6.6869 -6.6869 -6.6335 -6.6335 -6.6335 -6.6335 -6.2197 -6.2197 -6.1674 -6.1674 -6.0904 -6.0904 -6.0904 -6.0904 -6.0364 -6.0364 -5.9259 -5.9259 -5.9258 -5.9258 -5.8656 -5.8656 -5.8487 -5.8487 -5.8487 -5.8487 -5.8270 -5.8270 -5.8270 -5.8270 -5.8260 -5.8260 -5.8154 -5.8154 -5.7567 -5.7567 -5.7566 -5.7566 -5.7515 -5.7515 -5.7515 -5.7515 -5.7156 -5.7156 -4.9830 -4.9830 -4.3332 -4.3332 -4.3332 -4.3332 -4.2783 -4.2783 -3.2629 -3.2629 -3.2629 -3.2629 -3.2495 -3.2495 0.7978 0.7978 1.3076 1.3076 1.4895 1.4895 1.4973 1.4973 1.4974 1.4974 3.0745 3.0745 3.0745 3.0745 4.4845 4.4845 4.4845 4.4845 4.4949 4.4949 5.2032 5.2032 5.2982 5.2982 5.2982 5.2982 6.1801 6.1801 6.2792 6.2792 6.2792 6.2792 6.4314 6.4314 6.5831 6.5831 6.5831 6.5831 6.8380 6.8380 6.8380 6.8380 6.9903 6.9903 7.0269 7.0269 7.0269 7.0269 7.8026 7.8026 8.3317 8.3317 8.9375 8.9375 8.9970 8.9970 8.9970 8.9970 10.4689 10.4689 11.3397 11.3397 11.4183 11.4183 11.4183 11.4183 12.3401 12.3401 12.7407 12.7407 12.7407 12.7407 13.2420 13.2420 13.2420 13.2420 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 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 k = 0.0000 0.0000 0.3062 ( 9240 PWs) bands (ev): -7.0877 -7.0877 -7.0662 -7.0662 -7.0386 -7.0386 -6.7928 -6.7928 -6.7864 -6.7864 -6.7640 -6.7640 -6.7264 -6.7264 -6.6999 -6.6999 -6.6871 -6.6871 -6.6619 -6.6619 -6.6607 -6.6607 -6.6364 -6.6364 -6.1662 -6.1662 -6.1572 -6.1572 -6.1336 -6.1336 -6.0843 -6.0843 -6.0322 -6.0322 -5.9820 -5.9820 -5.9334 -5.9334 -5.8945 -5.8945 -5.8635 -5.8635 -5.8589 -5.8589 -5.8235 -5.8235 -5.8121 -5.8121 -5.7941 -5.7941 -5.7867 -5.7867 -5.7753 -5.7753 -5.7650 -5.7650 -5.7616 -5.7616 -5.7550 -5.7550 -5.6521 -5.6521 -4.9796 -4.9796 -4.4793 -4.4793 -4.1704 -4.1704 -4.1397 -4.1397 -3.4194 -3.4194 -3.4068 -3.4068 -3.3770 -3.3770 1.0687 1.0687 1.6201 1.6201 1.6269 1.6269 1.6314 1.6314 1.9299 1.9299 3.2896 3.2896 3.2903 3.2903 4.0238 4.0238 4.4256 4.4256 4.4486 4.4486 5.0195 5.0195 5.0473 5.0473 5.1013 5.1013 5.3571 5.3571 5.5263 5.5263 6.0666 6.0666 6.1182 6.1182 6.2379 6.2379 6.3060 6.3060 6.5715 6.5715 6.6162 6.6162 6.8500 6.8500 6.9470 6.9470 6.9848 6.9848 8.8270 8.8270 9.1493 9.1493 9.4980 9.4980 9.5458 9.5458 9.5506 9.5506 10.8133 10.8133 11.7626 11.7626 11.9225 11.9225 11.9648 11.9648 12.1400 12.1400 12.6469 12.6469 12.8133 12.8133 13.1242 13.1242 13.2323 13.2323 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 0.9808 0.9808 0.6040 0.6040 0.5166 0.5166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9204 PWs) bands (ev): -7.0759 -7.0759 -6.9968 -6.9968 -6.9497 -6.9497 -6.8806 -6.8806 -6.8619 -6.8619 -6.7593 -6.7593 -6.7278 -6.7278 -6.6924 -6.6924 -6.6872 -6.6872 -6.6830 -6.6830 -6.6457 -6.6457 -6.6443 -6.6443 -6.1706 -6.1706 -6.1354 -6.1354 -6.1199 -6.1199 -6.0676 -6.0676 -6.0556 -6.0556 -6.0526 -6.0526 -5.9366 -5.9366 -5.9018 -5.9018 -5.8666 -5.8666 -5.8654 -5.8654 -5.8192 -5.8192 -5.8089 -5.8089 -5.8011 -5.8011 -5.7795 -5.7795 -5.7749 -5.7749 -5.7721 -5.7721 -5.7613 -5.7613 -5.7579 -5.7579 -5.3445 -5.3445 -5.2978 -5.2978 -4.5141 -4.5141 -3.8583 -3.8583 -3.8421 -3.8421 -3.7277 -3.7277 -3.7016 -3.7016 -3.5088 -3.5088 1.3673 1.3673 1.7827 1.7827 1.7872 1.7872 1.9136 1.9136 3.2273 3.2273 3.2992 3.2992 3.4241 3.4241 3.4333 3.4333 3.6947 3.6947 4.4792 4.4792 4.5262 4.5262 4.7831 4.7831 4.9596 4.9596 5.0250 5.0250 5.4620 5.4620 5.7229 5.7229 5.7838 5.7838 5.7930 5.7930 5.8637 5.8637 6.5050 6.5050 6.5725 6.5725 6.6692 6.6692 6.9627 6.9627 7.0022 7.0022 9.4443 9.4443 9.4891 9.4891 10.3169 10.3169 10.3394 10.3394 10.5377 10.5377 10.6974 10.6974 11.3766 11.3766 11.4524 11.4524 12.3017 12.3017 12.5608 12.5608 13.2842 13.2842 13.3658 13.3659 13.4760 13.4762 13.5394 13.5394 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 0.9996 0.9996 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9240 PWs) bands (ev): -7.0877 -7.0877 -7.0662 -7.0662 -7.0386 -7.0386 -6.7928 -6.7928 -6.7864 -6.7864 -6.7640 -6.7640 -6.7264 -6.7264 -6.6999 -6.6999 -6.6870 -6.6870 -6.6619 -6.6619 -6.6607 -6.6607 -6.6364 -6.6364 -6.1662 -6.1662 -6.1572 -6.1572 -6.1336 -6.1336 -6.0843 -6.0843 -6.0322 -6.0322 -5.9820 -5.9820 -5.9333 -5.9333 -5.8945 -5.8945 -5.8634 -5.8634 -5.8589 -5.8589 -5.8235 -5.8235 -5.8121 -5.8121 -5.7941 -5.7941 -5.7867 -5.7867 -5.7753 -5.7753 -5.7650 -5.7650 -5.7617 -5.7617 -5.7549 -5.7549 -5.6521 -5.6521 -4.9796 -4.9796 -4.4792 -4.4792 -4.1704 -4.1704 -4.1397 -4.1397 -3.4194 -3.4194 -3.4068 -3.4068 -3.3770 -3.3770 1.0687 1.0687 1.6201 1.6201 1.6270 1.6270 1.6314 1.6314 1.9299 1.9299 3.2896 3.2896 3.2903 3.2903 4.0238 4.0238 4.4256 4.4256 4.4486 4.4486 5.0195 5.0195 5.0473 5.0473 5.1013 5.1013 5.3571 5.3571 5.5263 5.5263 6.0666 6.0666 6.1182 6.1182 6.2379 6.2379 6.3060 6.3060 6.5715 6.5715 6.6161 6.6161 6.8500 6.8500 6.9470 6.9470 6.9848 6.9848 8.8269 8.8269 9.1493 9.1493 9.4980 9.4980 9.5458 9.5458 9.5506 9.5506 10.8133 10.8133 11.7626 11.7626 11.9225 11.9225 11.9648 11.9648 12.1400 12.1400 12.6469 12.6469 12.8133 12.8133 13.1242 13.1242 13.2323 13.2323 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 0.9808 0.9808 0.6039 0.6039 0.5166 0.5166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9229 PWs) bands (ev): -7.0643 -7.0643 -7.0591 -7.0591 -7.0338 -7.0338 -6.7938 -6.7938 -6.7766 -6.7766 -6.7757 -6.7757 -6.7375 -6.7375 -6.7161 -6.7161 -6.6842 -6.6842 -6.6690 -6.6690 -6.6513 -6.6513 -6.6469 -6.6469 -6.1626 -6.1626 -6.1624 -6.1624 -6.1205 -6.1205 -6.0939 -6.0939 -6.0194 -6.0194 -5.9797 -5.9797 -5.9773 -5.9773 -5.9024 -5.9024 -5.8740 -5.8740 -5.8661 -5.8661 -5.8241 -5.8241 -5.8119 -5.8119 -5.8021 -5.8021 -5.7816 -5.7816 -5.7786 -5.7786 -5.7696 -5.7696 -5.7572 -5.7572 -5.7544 -5.7544 -5.5874 -5.5874 -4.9284 -4.9284 -4.3118 -4.3118 -4.2691 -4.2691 -4.2468 -4.2468 -3.6931 -3.6931 -3.3042 -3.3042 -3.2989 -3.2989 1.2326 1.2326 1.7270 1.7270 1.7299 1.7299 1.7367 1.7367 1.8535 1.8535 3.3179 3.3179 3.5214 3.5214 3.9430 3.9430 4.3565 4.3565 4.3862 4.3862 4.8175 4.8175 5.0681 5.0681 5.1387 5.1387 5.2167 5.2167 5.2870 5.2870 5.8783 5.8783 5.9186 5.9186 6.0818 6.0818 6.4030 6.4030 6.4424 6.4424 6.5936 6.5936 6.6093 6.6093 6.8916 6.8916 6.9857 6.9857 9.3031 9.3031 9.4351 9.4351 9.5231 9.5231 9.8218 9.8218 9.8500 9.8500 10.9373 10.9373 11.8123 11.8123 12.1139 12.1139 12.1826 12.1826 12.5284 12.5284 12.6468 12.6468 12.7298 12.7298 12.8062 12.8062 13.6079 13.6079 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 0.9998 0.9998 0.8899 0.8899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9221 PWs) bands (ev): -7.0396 -7.0396 -6.9941 -6.9941 -6.9557 -6.9557 -6.8716 -6.8716 -6.8512 -6.8512 -6.7737 -6.7737 -6.7413 -6.7413 -6.7132 -6.7132 -6.6930 -6.6930 -6.6760 -6.6760 -6.6500 -6.6500 -6.6442 -6.6442 -6.1677 -6.1677 -6.1480 -6.1480 -6.1200 -6.1200 -6.0838 -6.0838 -6.0505 -6.0505 -6.0216 -6.0216 -5.9904 -5.9904 -5.9031 -5.9031 -5.8850 -5.8850 -5.8728 -5.8728 -5.8275 -5.8275 -5.8088 -5.8088 -5.7961 -5.7961 -5.7850 -5.7850 -5.7811 -5.7811 -5.7764 -5.7764 -5.7595 -5.7595 -5.7566 -5.7566 -5.3158 -5.3158 -5.0494 -5.0494 -4.5736 -4.5736 -4.0821 -4.0821 -4.0609 -4.0609 -3.7675 -3.7675 -3.4776 -3.4776 -3.4462 -3.4462 1.4681 1.4681 1.8773 1.8773 1.9472 1.9472 2.2411 2.2411 2.6698 2.6698 3.4381 3.4381 3.6103 3.6103 3.6860 3.6860 3.8218 3.8218 4.1612 4.1612 4.3099 4.3099 4.6468 4.6468 4.8374 4.8374 5.1730 5.1730 5.3782 5.3782 5.4731 5.4731 5.6619 5.6619 5.8767 5.8767 6.0505 6.0505 6.0644 6.0644 6.4129 6.4129 6.4784 6.4784 6.7184 6.7184 6.9880 6.9880 9.9569 9.9569 10.0562 10.0562 10.4336 10.4336 10.6140 10.6140 10.6882 10.6882 11.0619 11.0619 11.6832 11.6832 12.1981 12.1981 12.3369 12.3369 12.6310 12.6310 13.0954 13.0954 13.1700 13.1700 13.2452 13.2452 13.6323 13.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9255 PWs) bands (ev): -7.0506 -7.0506 -7.0277 -7.0277 -6.9721 -6.9721 -6.8666 -6.8666 -6.8171 -6.8171 -6.7637 -6.7637 -6.7436 -6.7436 -6.7093 -6.7093 -6.6889 -6.6889 -6.6696 -6.6696 -6.6503 -6.6503 -6.6446 -6.6446 -6.1623 -6.1623 -6.1520 -6.1520 -6.1233 -6.1233 -6.0843 -6.0843 -6.0393 -6.0393 -6.0152 -6.0152 -5.9816 -5.9816 -5.9038 -5.9038 -5.8736 -5.8736 -5.8592 -5.8592 -5.8344 -5.8344 -5.8144 -5.8144 -5.7889 -5.7889 -5.7847 -5.7847 -5.7789 -5.7789 -5.7682 -5.7682 -5.7623 -5.7623 -5.7606 -5.7606 -5.4467 -5.4467 -4.9879 -4.9879 -4.6318 -4.6318 -4.1398 -4.1398 -3.8292 -3.8292 -3.7351 -3.7351 -3.5647 -3.5647 -3.4133 -3.4133 1.3044 1.3044 1.7486 1.7486 1.9492 1.9492 2.1414 2.1414 2.3686 2.3686 3.5621 3.5621 3.5750 3.5750 3.6414 3.6414 3.9879 3.9879 4.1128 4.1128 4.4977 4.4977 4.7789 4.7789 4.9378 4.9378 5.2661 5.2661 5.3079 5.3079 5.7710 5.7710 5.8978 5.8978 5.9148 5.9148 6.0127 6.0127 6.3540 6.3540 6.4188 6.4188 6.4648 6.4648 6.6859 6.6859 7.0075 7.0075 9.5858 9.5858 9.9085 9.9085 10.2139 10.2139 10.2697 10.2697 10.3132 10.3132 11.0399 11.0399 11.7609 11.7609 12.2512 12.2512 12.4585 12.4585 12.4613 12.4613 12.7514 12.7514 12.7708 12.7708 13.2586 13.2586 13.3770 13.3771 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 0.0744 0.0744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9204 PWs) bands (ev): -7.0759 -7.0759 -6.9968 -6.9968 -6.9497 -6.9497 -6.8806 -6.8806 -6.8620 -6.8620 -6.7593 -6.7593 -6.7277 -6.7277 -6.6924 -6.6924 -6.6872 -6.6872 -6.6830 -6.6830 -6.6457 -6.6457 -6.6443 -6.6443 -6.1706 -6.1706 -6.1354 -6.1354 -6.1199 -6.1199 -6.0676 -6.0676 -6.0555 -6.0555 -6.0527 -6.0527 -5.9366 -5.9366 -5.9018 -5.9018 -5.8666 -5.8666 -5.8654 -5.8654 -5.8192 -5.8192 -5.8089 -5.8089 -5.8011 -5.8011 -5.7795 -5.7795 -5.7749 -5.7749 -5.7721 -5.7721 -5.7613 -5.7613 -5.7579 -5.7579 -5.3445 -5.3445 -5.2978 -5.2978 -4.5141 -4.5141 -3.8584 -3.8584 -3.8421 -3.8421 -3.7277 -3.7277 -3.7016 -3.7016 -3.5088 -3.5088 1.3672 1.3672 1.7827 1.7827 1.7872 1.7872 1.9136 1.9136 3.2273 3.2273 3.2992 3.2992 3.4241 3.4241 3.4333 3.4333 3.6947 3.6947 4.4792 4.4792 4.5262 4.5262 4.7831 4.7831 4.9595 4.9595 5.0250 5.0250 5.4620 5.4620 5.7229 5.7229 5.7838 5.7838 5.7930 5.7930 5.8637 5.8637 6.5050 6.5050 6.5725 6.5725 6.6692 6.6692 6.9628 6.9628 7.0022 7.0022 9.4442 9.4442 9.4891 9.4891 10.3169 10.3169 10.3394 10.3394 10.5377 10.5377 10.6974 10.6974 11.3766 11.3766 11.4524 11.4524 12.3017 12.3017 12.5608 12.5608 13.2842 13.2842 13.3658 13.3658 13.4760 13.4761 13.5394 13.5394 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 0.9996 0.9996 0.9899 0.9899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9221 PWs) bands (ev): -7.0396 -7.0396 -6.9941 -6.9941 -6.9557 -6.9557 -6.8717 -6.8717 -6.8512 -6.8512 -6.7736 -6.7736 -6.7413 -6.7413 -6.7132 -6.7132 -6.6930 -6.6930 -6.6760 -6.6760 -6.6500 -6.6500 -6.6442 -6.6442 -6.1677 -6.1677 -6.1480 -6.1480 -6.1200 -6.1200 -6.0838 -6.0838 -6.0505 -6.0505 -6.0216 -6.0216 -5.9904 -5.9904 -5.9031 -5.9031 -5.8850 -5.8850 -5.8728 -5.8728 -5.8275 -5.8275 -5.8088 -5.8088 -5.7961 -5.7961 -5.7850 -5.7850 -5.7811 -5.7811 -5.7763 -5.7763 -5.7596 -5.7596 -5.7566 -5.7566 -5.3158 -5.3158 -5.0494 -5.0494 -4.5736 -4.5736 -4.0821 -4.0821 -4.0609 -4.0609 -3.7675 -3.7675 -3.4776 -3.4776 -3.4462 -3.4462 1.4681 1.4681 1.8773 1.8773 1.9472 1.9472 2.2411 2.2411 2.6698 2.6698 3.4381 3.4381 3.6103 3.6103 3.6860 3.6860 3.8218 3.8218 4.1612 4.1612 4.3099 4.3099 4.6468 4.6468 4.8373 4.8373 5.1730 5.1730 5.3782 5.3782 5.4731 5.4731 5.6619 5.6619 5.8766 5.8766 6.0505 6.0505 6.0644 6.0644 6.4129 6.4129 6.4784 6.4784 6.7184 6.7184 6.9880 6.9880 9.9569 9.9569 10.0562 10.0562 10.4336 10.4336 10.6140 10.6140 10.6882 10.6882 11.0619 11.0619 11.6832 11.6832 12.1981 12.1981 12.3369 12.3369 12.6310 12.6310 13.0954 13.0954 13.1700 13.1700 13.2452 13.2452 13.6323 13.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9272 PWs) bands (ev): -6.9993 -6.9993 -6.9993 -6.9993 -6.9054 -6.9054 -6.9053 -6.9053 -6.8293 -6.8293 -6.8292 -6.8292 -6.7233 -6.7233 -6.7233 -6.7233 -6.6982 -6.6982 -6.6982 -6.6982 -6.6479 -6.6479 -6.6479 -6.6479 -6.1617 -6.1617 -6.1617 -6.1617 -6.0992 -6.0992 -6.0992 -6.0992 -6.0477 -6.0477 -6.0477 -6.0477 -5.9516 -5.9516 -5.9516 -5.9516 -5.8941 -5.8941 -5.8941 -5.8941 -5.8077 -5.8077 -5.8077 -5.8077 -5.7944 -5.7944 -5.7944 -5.7944 -5.7865 -5.7865 -5.7864 -5.7864 -5.7537 -5.7537 -5.7537 -5.7537 -5.1094 -5.1094 -5.1094 -5.1094 -4.2308 -4.2308 -4.2308 -4.2308 -4.1958 -4.1958 -4.1958 -4.1958 -3.3530 -3.3530 -3.3530 -3.3530 1.9830 1.9830 1.9830 1.9830 2.0462 2.0462 2.0462 2.0462 2.8427 2.8427 2.8427 2.8427 3.9778 3.9778 3.9778 3.9778 4.0882 4.0882 4.0882 4.0882 4.4344 4.4344 4.4344 4.4344 4.6746 4.6746 4.6746 4.6746 5.0731 5.0731 5.0731 5.0731 5.6612 5.6612 5.6612 5.6612 5.9416 5.9416 5.9416 5.9416 6.5043 6.5043 6.5043 6.5043 6.9384 6.9384 6.9384 6.9384 10.2686 10.2686 10.2686 10.2686 10.8987 10.8987 10.8987 10.8987 11.0332 11.0332 11.0332 11.0332 11.8237 11.8237 11.8237 11.8237 12.6927 12.6927 12.6927 12.6927 13.4733 13.4733 13.4733 13.4733 13.9584 13.9584 13.9584 13.9584 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9221 PWs) bands (ev): -7.0396 -7.0396 -6.9941 -6.9941 -6.9557 -6.9557 -6.8717 -6.8717 -6.8512 -6.8512 -6.7737 -6.7737 -6.7413 -6.7413 -6.7132 -6.7132 -6.6930 -6.6930 -6.6760 -6.6760 -6.6500 -6.6500 -6.6442 -6.6442 -6.1677 -6.1677 -6.1480 -6.1480 -6.1200 -6.1200 -6.0838 -6.0838 -6.0505 -6.0505 -6.0216 -6.0216 -5.9904 -5.9904 -5.9031 -5.9031 -5.8851 -5.8851 -5.8728 -5.8728 -5.8275 -5.8275 -5.8088 -5.8088 -5.7961 -5.7961 -5.7850 -5.7850 -5.7811 -5.7811 -5.7764 -5.7764 -5.7595 -5.7595 -5.7566 -5.7566 -5.3158 -5.3158 -5.0494 -5.0494 -4.5736 -4.5736 -4.0821 -4.0821 -4.0609 -4.0609 -3.7675 -3.7675 -3.4776 -3.4776 -3.4462 -3.4462 1.4681 1.4681 1.8773 1.8773 1.9472 1.9472 2.2411 2.2411 2.6698 2.6698 3.4381 3.4381 3.6103 3.6103 3.6860 3.6860 3.8218 3.8218 4.1612 4.1612 4.3099 4.3099 4.6468 4.6468 4.8374 4.8374 5.1730 5.1730 5.3782 5.3782 5.4731 5.4731 5.6619 5.6619 5.8766 5.8766 6.0505 6.0505 6.0644 6.0644 6.4129 6.4129 6.4784 6.4784 6.7183 6.7183 6.9880 6.9880 9.9569 9.9569 10.0562 10.0562 10.4336 10.4336 10.6140 10.6140 10.6882 10.6882 11.0619 11.0619 11.6832 11.6832 12.1981 12.1981 12.3369 12.3369 12.6310 12.6310 13.0954 13.0954 13.1700 13.1700 13.2452 13.2452 13.6323 13.6323 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9255 PWs) bands (ev): -7.0506 -7.0506 -7.0277 -7.0277 -6.9722 -6.9722 -6.8666 -6.8666 -6.8171 -6.8171 -6.7637 -6.7637 -6.7435 -6.7435 -6.7093 -6.7093 -6.6889 -6.6889 -6.6696 -6.6696 -6.6504 -6.6504 -6.6446 -6.6446 -6.1623 -6.1623 -6.1520 -6.1520 -6.1233 -6.1233 -6.0843 -6.0843 -6.0393 -6.0393 -6.0153 -6.0153 -5.9815 -5.9815 -5.9038 -5.9038 -5.8736 -5.8736 -5.8592 -5.8592 -5.8344 -5.8344 -5.8144 -5.8144 -5.7889 -5.7889 -5.7847 -5.7847 -5.7789 -5.7789 -5.7682 -5.7682 -5.7623 -5.7623 -5.7606 -5.7606 -5.4467 -5.4467 -4.9880 -4.9880 -4.6318 -4.6318 -4.1398 -4.1398 -3.8292 -3.8292 -3.7351 -3.7351 -3.5646 -3.5646 -3.4133 -3.4133 1.3044 1.3044 1.7486 1.7486 1.9492 1.9492 2.1414 2.1414 2.3686 2.3686 3.5621 3.5621 3.5750 3.5750 3.6414 3.6414 3.9879 3.9879 4.1128 4.1128 4.4977 4.4977 4.7789 4.7789 4.9378 4.9378 5.2661 5.2661 5.3079 5.3079 5.7710 5.7710 5.8978 5.8978 5.9148 5.9148 6.0127 6.0127 6.3540 6.3540 6.4188 6.4188 6.4648 6.4648 6.6859 6.6859 7.0075 7.0075 9.5858 9.5858 9.9085 9.9085 10.2139 10.2139 10.2697 10.2697 10.3132 10.3132 11.0399 11.0399 11.7609 11.7609 12.2512 12.2512 12.4585 12.4585 12.4613 12.4613 12.7514 12.7515 12.7708 12.7708 13.2586 13.2586 13.3771 13.3773 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 0.0745 0.0745 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 9224 PWs) bands (ev): -7.0023 -7.0023 -6.9777 -6.9777 -6.9305 -6.9305 -6.9164 -6.9164 -6.8398 -6.8398 -6.8085 -6.8085 -6.7378 -6.7378 -6.7288 -6.7288 -6.6928 -6.6928 -6.6727 -6.6727 -6.6492 -6.6492 -6.6454 -6.6454 -6.1673 -6.1673 -6.1506 -6.1506 -6.1271 -6.1271 -6.0759 -6.0759 -6.0512 -6.0512 -6.0357 -6.0357 -6.0121 -6.0121 -5.8971 -5.8971 -5.8904 -5.8904 -5.8740 -5.8740 -5.8324 -5.8324 -5.7991 -5.7991 -5.7982 -5.7982 -5.7968 -5.7968 -5.7828 -5.7828 -5.7746 -5.7746 -5.7591 -5.7591 -5.7574 -5.7574 -5.1139 -5.1139 -5.0758 -5.0758 -4.5248 -4.5248 -4.5191 -4.5191 -3.7326 -3.7326 -3.7300 -3.7300 -3.5580 -3.5580 -3.5417 -3.5417 1.6573 1.6573 1.6656 1.6656 2.5388 2.5388 2.5588 2.5588 2.8854 2.8854 2.8854 2.8854 3.5446 3.5446 3.5699 3.5699 4.0563 4.0563 4.0753 4.0753 4.2165 4.2165 4.2616 4.2616 5.0008 5.0008 5.0264 5.0264 5.3070 5.3070 5.3360 5.3360 5.8053 5.8053 5.8109 5.8109 5.9977 5.9977 6.0406 6.0406 6.1844 6.1844 6.1875 6.1875 6.7904 6.7904 6.7972 6.7972 10.3774 10.3774 10.4005 10.4005 10.9259 10.9259 10.9328 10.9328 11.0275 11.0275 11.0339 11.0339 11.7921 11.7921 11.9693 11.9693 12.7640 12.7640 12.8886 12.8886 13.3624 13.3624 13.3739 13.3739 13.3842 13.3842 13.4515 13.4515 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.5515 ev ! total energy = -1008.88347788 Ry Harris-Foulkes estimate = -1008.88347788 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -305.39819314 Ry hartree contribution = 242.16170163 Ry xc contribution = -318.81789364 Ry ewald contribution = -626.82855576 Ry smearing contrib. (-TS) = -0.00053697 Ry convergence has been achieved in 10 iterations Writing output data file In3S4.save init_run : 3.11s CPU 3.21s WALL ( 1 calls) electrons : 102.51s CPU 103.58s WALL ( 1 calls) Called by init_run: wfcinit : 2.74s CPU 2.80s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 88.20s CPU 89.07s WALL ( 11 calls) sum_band : 12.63s CPU 12.79s WALL ( 11 calls) v_of_rho : 0.06s CPU 0.05s WALL ( 11 calls) v_h : 0.01s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.70s CPU 1.71s WALL ( 11 calls) mix_rho : 0.03s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.09s CPU 0.11s WALL ( 299 calls) cegterg : 85.54s CPU 86.35s WALL ( 143 calls) Called by sum_band: sum_band:bec : 2.48s CPU 2.47s WALL ( 143 calls) addusdens : 0.44s CPU 0.43s WALL ( 11 calls) Called by *egterg: h_psi : 51.31s CPU 51.95s WALL ( 602 calls) s_psi : 8.22s CPU 8.22s WALL ( 602 calls) g_psi : 0.04s CPU 0.06s WALL ( 446 calls) cdiaghg : 20.66s CPU 20.72s WALL ( 576 calls) cegterg:over : 3.34s CPU 3.36s WALL ( 446 calls) cegterg:upda : 1.87s CPU 1.89s WALL ( 446 calls) cegterg:last : 0.88s CPU 0.87s WALL ( 143 calls) cdiaghg:chol : 1.04s CPU 1.03s WALL ( 576 calls) cdiaghg:inve : 0.77s CPU 0.80s WALL ( 576 calls) cdiaghg:para : 1.50s CPU 1.57s WALL ( 1152 calls) Called by h_psi: h_psi:vloc : 39.04s CPU 39.74s WALL ( 602 calls) h_psi:vnl : 12.14s CPU 12.10s WALL ( 602 calls) add_vuspsi : 6.60s CPU 6.61s WALL ( 602 calls) General routines calbec : 7.58s CPU 7.55s WALL ( 745 calls) fft : 0.11s CPU 0.13s WALL ( 335 calls) ffts : 0.02s CPU 0.03s WALL ( 88 calls) fftw : 44.77s CPU 45.55s WALL ( 272920 calls) interpolate : 0.05s CPU 0.06s WALL ( 88 calls) Parallel routines fft_scatter : 28.48s CPU 29.05s WALL ( 273343 calls) PWSCF : 1m51.34s CPU 1m53.99s WALL This run was terminated on: 3:32:19 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=