Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11: 9 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 33 9 1550 751 117 Max 54 34 10 1554 771 121 Sum 1921 1189 349 55849 27317 4285 bravais-lattice index = 14 lattice parameter (alat) = 10.4186 a.u. unit-cell volume = 799.6853 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 46.00 number of Kohn-Sham states= 56 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 258.0000 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)= 10.418648 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 Y read from file: /users/gautes/Pseudo/Y.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 25a826a599bbcba7ebf619f9598d90b1 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 1223 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) Y 11.00 88.90590 Y( 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 =( -0.2500000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.2041241), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.4082483), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.6123724), wk = 0.0046296 k( 5) = ( 0.0000000 0.1924501 -0.0680414), wk = 0.0277778 k( 6) = ( 0.0000000 0.1924501 0.1360828), wk = 0.0277778 k( 7) = ( 0.0000000 0.1924501 0.3402069), wk = 0.0277778 k( 8) = ( 0.0000000 0.1924501 -0.6804138), wk = 0.0277778 k( 9) = ( 0.0000000 0.1924501 -0.4762897), wk = 0.0277778 k( 10) = ( 0.0000000 0.1924501 -0.2721655), wk = 0.0277778 k( 11) = ( 0.0000000 0.3849002 -0.1360828), wk = 0.0277778 k( 12) = ( 0.0000000 0.3849002 0.0680414), wk = 0.0277778 k( 13) = ( 0.0000000 0.3849002 0.2721655), wk = 0.0277778 k( 14) = ( 0.0000000 0.3849002 -0.7484552), wk = 0.0277778 k( 15) = ( 0.0000000 0.3849002 -0.5443311), wk = 0.0277778 k( 16) = ( 0.0000000 0.3849002 -0.3402069), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5773503 0.2041241), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5773503 0.4082483), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5773503 0.6123724), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5773503 -0.4082483), wk = 0.0138889 k( 21) = ( 0.1666667 0.2886751 -0.2041241), wk = 0.0555556 k( 22) = ( 0.1666667 0.2886751 0.0000000), wk = 0.0277778 k( 23) = ( 0.1666667 0.2886751 -0.8164966), wk = 0.0555556 k( 24) = ( 0.1666667 0.2886751 -0.6123724), wk = 0.0277778 k( 25) = ( 0.1666667 -0.6735753 0.1360828), wk = 0.0555556 k( 26) = ( 0.1666667 -0.6735753 0.3402069), wk = 0.0555556 k( 27) = ( 0.1666667 -0.6735753 0.5443311), wk = 0.0555556 k( 28) = ( 0.1666667 -0.6735753 -0.4762897), wk = 0.0555556 k( 29) = ( 0.1666667 -0.6735753 -0.2721655), wk = 0.0555556 k( 30) = ( 0.1666667 -0.6735753 -0.0680414), wk = 0.0555556 k( 31) = ( 0.3333333 -0.5773503 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.5773503 0.2041241), wk = 0.0277778 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0046296 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0092593 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0092593 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0046296 k( 5) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0277778 k( 6) = ( 0.0000000 0.1666667 0.1666667), wk = 0.0277778 k( 7) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0277778 k( 8) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0277778 k( 9) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0277778 k( 10) = ( 0.0000000 0.1666667 -0.1666667), wk = 0.0277778 k( 11) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0277778 k( 12) = ( 0.0000000 0.3333333 0.1666667), wk = 0.0277778 k( 13) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0277778 k( 14) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0277778 k( 15) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0277778 k( 16) = ( 0.0000000 0.3333333 -0.1666667), wk = 0.0277778 k( 17) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0138889 k( 18) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0277778 k( 19) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0277778 k( 20) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0138889 k( 21) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0555556 k( 22) = ( 0.1666667 0.3333333 0.1666667), wk = 0.0277778 k( 23) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0555556 k( 24) = ( 0.1666667 0.3333333 -0.3333333), wk = 0.0277778 k( 25) = ( 0.1666667 -0.5000000 0.0000000), wk = 0.0555556 k( 26) = ( 0.1666667 -0.5000000 0.1666667), wk = 0.0555556 k( 27) = ( 0.1666667 -0.5000000 0.3333333), wk = 0.0555556 k( 28) = ( 0.1666667 -0.5000000 -0.5000000), wk = 0.0555556 k( 29) = ( 0.1666667 -0.5000000 -0.3333333), wk = 0.0555556 k( 30) = ( 0.1666667 -0.5000000 -0.1666667), wk = 0.0555556 k( 31) = ( 0.3333333 -0.3333333 -0.0000000), wk = 0.0277778 k( 32) = ( 0.3333333 -0.3333333 0.1666667), wk = 0.0277778 Dense grid: 55849 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 27317 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.17 Mb ( 194, 56) NL pseudopotentials 0.30 Mb ( 97, 204) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1553) G-vector shells 0.00 Mb ( 402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.66 Mb ( 194, 224) Each subspace H/S matrix 0.05 Mb ( 56, 56) Each matrix 0.35 Mb ( 204, 2, 56) Arrays for rho mixing 0.71 Mb ( 5832, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 45.99173, renormalised to 46.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 4.0 secs per-process dynamical memory: 37.9 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 2.4 total cpu time spent up to now is 11.6 secs total energy = -250.65882481 Ry Harris-Foulkes estimate = -250.82085122 Ry estimated scf accuracy < 0.21838519 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 5.3 total cpu time spent up to now is 18.5 secs total energy = -250.49325221 Ry Harris-Foulkes estimate = -251.12013807 Ry estimated scf accuracy < 2.42623693 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-04, avg # of iterations = 4.4 total cpu time spent up to now is 24.3 secs total energy = -250.78300916 Ry Harris-Foulkes estimate = -250.78375074 Ry estimated scf accuracy < 0.00361581 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.86E-06, avg # of iterations = 6.2 total cpu time spent up to now is 30.0 secs total energy = -250.78380073 Ry Harris-Foulkes estimate = -250.78378050 Ry estimated scf accuracy < 0.00005941 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-07, avg # of iterations = 4.1 total cpu time spent up to now is 35.4 secs total energy = -250.78383032 Ry Harris-Foulkes estimate = -250.78383670 Ry estimated scf accuracy < 0.00001560 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-08, avg # of iterations = 2.5 total cpu time spent up to now is 39.2 secs total energy = -250.78383237 Ry Harris-Foulkes estimate = -250.78383263 Ry estimated scf accuracy < 0.00000105 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-09, avg # of iterations = 3.9 total cpu time spent up to now is 44.3 secs total energy = -250.78383269 Ry Harris-Foulkes estimate = -250.78383293 Ry estimated scf accuracy < 0.00000085 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-09, avg # of iterations = 2.0 total cpu time spent up to now is 47.9 secs total energy = -250.78383278 Ry Harris-Foulkes estimate = -250.78383281 Ry estimated scf accuracy < 0.00000013 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-10, avg # of iterations = 2.7 total cpu time spent up to now is 51.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3479 PWs) bands (ev): -32.4849 -32.4849 -32.3958 -32.3958 -13.5394 -13.5394 -13.3100 -13.3100 -12.1207 -12.1207 -12.1207 -12.1207 -11.8533 -11.8533 -11.8533 -11.8533 -4.8469 -4.8469 -1.0892 -1.0892 -1.0876 -1.0876 -1.0876 -1.0876 3.0968 3.0968 5.0067 5.0067 5.0361 5.0361 5.0361 5.0361 5.7792 5.7792 5.7792 5.7792 10.1642 10.1642 11.2690 11.2690 11.3245 11.3245 11.3245 11.3245 11.5925 11.5925 11.6416 11.6416 11.6417 11.6417 12.5672 12.5672 12.6280 12.6280 12.6280 12.6280 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 0.0108 0.0108 0.0002 0.0002 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2041 ( 3425 PWs) bands (ev): -32.4804 -32.4804 -32.4002 -32.4002 -13.5311 -13.5311 -13.3262 -13.3262 -12.1302 -12.1302 -12.1020 -12.1020 -11.8709 -11.8709 -11.8439 -11.8439 -4.7066 -4.7066 -1.4827 -1.4827 -1.1205 -1.1205 -1.1192 -1.1192 3.5302 3.5302 5.0807 5.0807 5.1749 5.1749 5.1859 5.1859 5.9624 5.9624 5.9741 5.9741 10.3526 10.3526 10.3813 10.3813 10.6958 10.6958 11.3248 11.3248 11.4067 11.4067 11.6936 11.6936 11.9416 11.9416 11.9766 11.9766 12.4296 12.4296 12.4709 12.4709 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4082 ( 3428 PWs) bands (ev): -32.4697 -32.4697 -32.4108 -32.4108 -13.5098 -13.5098 -13.3631 -13.3631 -12.1476 -12.1476 -12.0569 -12.0569 -11.9134 -11.9134 -11.8268 -11.8268 -4.3447 -4.3447 -2.2355 -2.2355 -1.1816 -1.1816 -1.1798 -1.1798 3.9684 3.9684 5.4627 5.4627 5.4632 5.4632 5.9039 5.9039 6.5688 6.5688 6.6005 6.6005 8.9651 8.9651 8.9922 8.9922 9.7811 9.7811 10.7014 10.7014 11.3632 11.3632 11.8990 11.8990 11.9809 11.9809 12.0066 12.0066 12.3871 12.3871 12.4247 12.4247 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 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 ( 3426 PWs) bands (ev): -32.4625 -32.4625 -32.4181 -32.4181 -13.4944 -13.4944 -13.3863 -13.3863 -12.1556 -12.1556 -12.0226 -12.0226 -11.9460 -11.9460 -11.8190 -11.8190 -4.0686 -4.0686 -2.6715 -2.6715 -1.2109 -1.2109 -1.2088 -1.2088 4.0275 4.0275 5.5915 5.5915 5.5926 5.5926 7.1595 7.1595 7.4534 7.4534 7.5075 7.5075 7.7934 7.7934 7.8063 7.8063 8.2867 8.2867 10.2925 10.2925 11.3826 11.3826 11.9606 11.9606 11.9950 11.9950 12.4997 12.4999 12.5234 12.5279 12.5500 12.8304 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 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 0.1925-0.0680 ( 3425 PWs) bands (ev): -32.4804 -32.4804 -32.4002 -32.4002 -13.5311 -13.5311 -13.3262 -13.3262 -12.1302 -12.1302 -12.1020 -12.1020 -11.8709 -11.8709 -11.8439 -11.8439 -4.7066 -4.7066 -1.4827 -1.4827 -1.1205 -1.1205 -1.1192 -1.1192 3.5301 3.5301 5.0806 5.0806 5.1749 5.1749 5.1859 5.1859 5.9625 5.9625 5.9741 5.9741 10.3526 10.3526 10.3813 10.3813 10.6958 10.6958 11.3248 11.3248 11.4067 11.4067 11.6937 11.6937 11.9416 11.9416 11.9766 11.9766 12.4295 12.4295 12.4708 12.4708 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.1361 ( 3439 PWs) bands (ev): -32.4789 -32.4789 -32.4017 -32.4017 -13.5281 -13.5281 -13.3317 -13.3317 -12.1179 -12.1179 -12.1132 -12.1132 -11.8610 -11.8610 -11.8546 -11.8546 -4.6598 -4.6598 -1.6023 -1.6023 -1.1268 -1.1268 -1.1263 -1.1263 3.6977 3.6977 4.7900 4.7900 5.3797 5.3797 5.3939 5.3939 6.0023 6.0023 6.0087 6.0087 10.4448 10.4448 10.4634 10.4634 10.5443 10.5443 10.8729 10.8729 11.3475 11.3475 11.6153 11.6153 11.8870 11.8870 11.9305 11.9305 12.3776 12.3776 12.3919 12.3919 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 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 0.1925 0.3402 ( 3420 PWs) bands (ev): -32.4697 -32.4697 -32.4108 -32.4108 -13.5101 -13.5101 -13.3625 -13.3625 -12.1387 -12.1387 -12.0739 -12.0739 -11.8961 -11.8961 -11.8361 -11.8361 -4.3657 -4.3657 -2.1895 -2.1895 -1.1975 -1.1975 -1.1750 -1.1750 4.2346 4.2346 4.9071 4.9071 5.7161 5.7161 5.7753 5.7753 6.4859 6.4859 6.5258 6.5258 9.0588 9.0588 9.2570 9.2570 10.5987 10.5987 10.6383 10.6383 11.0424 11.0424 11.7139 11.7139 11.7381 11.7381 11.8576 11.8576 12.0720 12.0720 12.3220 12.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.6804 ( 3415 PWs) bands (ev): -32.4595 -32.4595 -32.4210 -32.4210 -13.4887 -13.4887 -13.3942 -13.3942 -12.1558 -12.1558 -12.0205 -12.0205 -11.9457 -11.9457 -11.8209 -11.8209 -4.0010 -4.0010 -2.7403 -2.7403 -1.2701 -1.2701 -1.2153 -1.2153 4.3847 4.3847 5.5194 5.5194 5.8468 5.8468 6.2183 6.2183 7.4807 7.4807 7.4968 7.4968 7.8094 7.8094 7.8859 7.8859 9.2850 9.2850 10.6736 10.6736 10.7394 10.7394 11.4599 11.4599 11.7878 11.7878 11.9715 11.9715 12.2382 12.2382 12.3991 12.3991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.4763 ( 3419 PWs) bands (ev): -32.4625 -32.4625 -32.4180 -32.4180 -13.4952 -13.4952 -13.3852 -13.3852 -12.1553 -12.1553 -12.0270 -12.0270 -11.9395 -11.9395 -11.8215 -11.8215 -4.1092 -4.1092 -2.5819 -2.5819 -1.2647 -1.2647 -1.2095 -1.2095 4.3863 4.3863 5.5085 5.5085 5.6948 5.6948 6.0645 6.0645 6.7379 6.7379 7.5666 7.5666 7.6566 7.6566 8.8920 8.8920 9.5864 9.5864 10.7180 10.7180 10.7804 10.7804 11.4544 11.4544 11.7152 11.7152 11.9954 11.9954 12.4009 12.4009 12.5431 12.5431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.2722 ( 3421 PWs) bands (ev): -32.4736 -32.4736 -32.4069 -32.4069 -13.5180 -13.5180 -13.3496 -13.3496 -12.1406 -12.1406 -12.0764 -12.0764 -11.8940 -11.8940 -11.8346 -11.8346 -4.4894 -4.4894 -1.9499 -1.9499 -1.1831 -1.1831 -1.1625 -1.1625 4.0413 4.0413 5.0472 5.0472 5.3436 5.3436 5.5961 5.5961 6.2121 6.2121 6.4541 6.4541 9.0983 9.0983 9.9917 9.9917 10.9353 10.9353 11.0172 11.0172 11.0941 11.0941 11.5070 11.5070 11.8209 11.8209 11.8430 11.8430 12.2457 12.2457 12.2954 12.2954 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1361 ( 3428 PWs) bands (ev): -32.4697 -32.4697 -32.4108 -32.4108 -13.5098 -13.5098 -13.3631 -13.3631 -12.1476 -12.1476 -12.0569 -12.0569 -11.9134 -11.9134 -11.8268 -11.8268 -4.3447 -4.3447 -2.2354 -2.2354 -1.1816 -1.1816 -1.1798 -1.1798 3.9684 3.9684 5.4627 5.4627 5.4631 5.4631 5.9039 5.9039 6.5688 6.5688 6.6005 6.6005 8.9651 8.9651 8.9922 8.9922 9.7812 9.7812 10.7014 10.7014 11.3632 11.3632 11.8990 11.8990 11.9809 11.9809 12.0065 12.0065 12.3871 12.3871 12.4247 12.4247 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 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 0.3849 0.0680 ( 3420 PWs) bands (ev): -32.4697 -32.4697 -32.4108 -32.4108 -13.5101 -13.5101 -13.3625 -13.3625 -12.1387 -12.1387 -12.0739 -12.0739 -11.8961 -11.8961 -11.8361 -11.8361 -4.3657 -4.3657 -2.1895 -2.1895 -1.1976 -1.1976 -1.1750 -1.1750 4.2346 4.2346 4.9071 4.9071 5.7161 5.7161 5.7753 5.7753 6.4859 6.4859 6.5258 6.5258 9.0588 9.0588 9.2570 9.2570 10.5987 10.5987 10.6383 10.6383 11.0424 11.0424 11.7139 11.7139 11.7380 11.7380 11.8575 11.8575 12.0720 12.0720 12.3220 12.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2722 ( 3423 PWs) bands (ev): -32.4625 -32.4625 -32.4180 -32.4180 -13.4953 -13.4953 -13.3845 -13.3845 -12.1113 -12.1113 -12.1033 -12.1033 -11.8701 -11.8701 -11.8590 -11.8590 -4.1545 -4.1545 -2.5501 -2.5501 -1.1991 -1.1991 -1.1974 -1.1974 4.5647 4.5647 4.6512 4.6512 6.3632 6.3632 6.3659 6.3659 6.4806 6.4806 6.6623 6.6623 9.0929 9.0929 9.2235 9.2235 9.2324 9.2324 9.6117 9.6117 11.3391 11.3391 11.3960 11.3960 11.4231 11.4231 12.2521 12.2521 12.2692 12.2692 12.2788 12.2788 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.7485 ( 3409 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4715 -13.4715 -13.4158 -13.4158 -12.1419 -12.1419 -12.0538 -12.0538 -11.9121 -11.9121 -11.8344 -11.8344 -3.7865 -3.7865 -3.0236 -3.0236 -1.2732 -1.2732 -1.2263 -1.2263 4.7222 4.7222 5.0976 5.0976 6.2582 6.2582 6.5878 6.5878 7.5271 7.5271 7.5432 7.5432 7.8181 7.8181 7.8784 7.8784 9.2851 9.2851 9.4142 9.4142 11.1463 11.1463 11.2510 11.2510 11.4057 11.4057 12.1316 12.1316 12.1625 12.1625 12.3752 12.3752 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 0.9890 0.9890 0.0392 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.5443 ( 3444 PWs) bands (ev): -32.4515 -32.4515 -32.4292 -32.4292 -13.4719 -13.4719 -13.4157 -13.4157 -12.1587 -12.1587 -11.9953 -11.9953 -11.9677 -11.9677 -11.8201 -11.8201 -3.7569 -3.7569 -3.0300 -3.0300 -1.3352 -1.3352 -1.2318 -1.2318 4.8502 4.8502 5.9405 5.9405 6.1648 6.1648 6.2016 6.2016 6.3037 6.3037 6.9381 6.9381 8.6055 8.6055 8.9842 8.9842 9.2024 9.2024 9.7126 9.7126 10.5075 10.5075 11.1682 11.1682 11.3836 11.3836 11.8305 11.8305 12.0211 12.0211 12.7257 12.7257 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 0.9473 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.3402 ( 3419 PWs) bands (ev): -32.4625 -32.4625 -32.4180 -32.4180 -13.4952 -13.4952 -13.3852 -13.3852 -12.1553 -12.1553 -12.0270 -12.0270 -11.9395 -11.9395 -11.8215 -11.8215 -4.1092 -4.1092 -2.5818 -2.5818 -1.2647 -1.2647 -1.2095 -1.2095 4.3863 4.3863 5.5086 5.5086 5.6948 5.6948 6.0646 6.0646 6.7379 6.7379 7.5666 7.5666 7.6566 7.6566 8.8920 8.8920 9.5864 9.5864 10.7180 10.7180 10.7804 10.7804 11.4543 11.4543 11.7152 11.7152 11.9954 11.9954 12.4009 12.4009 12.5431 12.5431 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 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 ( 3426 PWs) bands (ev): -32.4625 -32.4625 -32.4181 -32.4181 -13.4944 -13.4944 -13.3863 -13.3863 -12.1556 -12.1556 -12.0226 -12.0226 -11.9460 -11.9460 -11.8190 -11.8190 -4.0686 -4.0686 -2.6714 -2.6714 -1.2109 -1.2109 -1.2088 -1.2088 4.0275 4.0275 5.5915 5.5915 5.5926 5.5926 7.1595 7.1595 7.4535 7.4535 7.5076 7.5076 7.7934 7.7934 7.8063 7.8063 8.2867 8.2867 10.2925 10.2925 11.3826 11.3826 11.9606 11.9606 11.9950 11.9950 12.4997 12.4997 12.5234 12.5234 12.5500 12.5500 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 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 ( 3415 PWs) bands (ev): -32.4595 -32.4595 -32.4210 -32.4210 -13.4887 -13.4887 -13.3942 -13.3942 -12.1558 -12.1558 -12.0205 -12.0205 -11.9457 -11.9457 -11.8209 -11.8209 -4.0010 -4.0010 -2.7402 -2.7402 -1.2702 -1.2702 -1.2153 -1.2153 4.3847 4.3847 5.5194 5.5194 5.8467 5.8467 6.2183 6.2183 7.4808 7.4808 7.4968 7.4968 7.8094 7.8094 7.8860 7.8860 9.2850 9.2850 10.6736 10.6736 10.7394 10.7394 11.4598 11.4598 11.7878 11.7878 11.9715 11.9715 12.2381 12.2381 12.3991 12.3991 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 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 0.6124 ( 3409 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4715 -13.4715 -13.4158 -13.4158 -12.1419 -12.1419 -12.0538 -12.0538 -11.9121 -11.9121 -11.8344 -11.8344 -3.7865 -3.7865 -3.0235 -3.0235 -1.2732 -1.2732 -1.2263 -1.2263 4.7222 4.7222 5.0976 5.0976 6.2582 6.2582 6.5878 6.5878 7.5271 7.5271 7.5433 7.5433 7.8181 7.8181 7.8784 7.8784 9.2851 9.2851 9.4142 9.4142 11.1463 11.1463 11.2510 11.2510 11.4057 11.4057 12.1316 12.1316 12.1625 12.1625 12.3752 12.3752 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 0.9890 0.9890 0.0392 0.0392 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.4082 ( 3378 PWs) bands (ev): -32.4402 -32.4402 -32.4402 -32.4402 -13.4448 -13.4448 -13.4448 -13.4448 -12.1043 -12.1043 -12.1043 -12.1043 -11.8666 -11.8666 -11.8666 -11.8666 -3.4331 -3.4331 -3.4331 -3.4331 -1.2319 -1.2319 -1.2319 -1.2319 4.7237 4.7237 4.7237 4.7237 7.5011 7.5011 7.5012 7.5012 7.6912 7.6912 7.6912 7.6912 7.7264 7.7264 7.7264 7.7264 8.0196 8.0196 8.0197 8.0197 11.2080 11.2080 11.2080 11.2080 12.1238 12.1238 12.1239 12.1239 12.4673 12.4673 12.4673 12.4673 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 0.4907 0.4907 0.4904 0.4904 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.2041 ( 3420 PWs) bands (ev): -32.4697 -32.4697 -32.4108 -32.4108 -13.5101 -13.5101 -13.3625 -13.3625 -12.1387 -12.1387 -12.0739 -12.0739 -11.8961 -11.8961 -11.8361 -11.8361 -4.3657 -4.3657 -2.1895 -2.1895 -1.1975 -1.1975 -1.1750 -1.1750 4.2346 4.2346 4.9071 4.9071 5.7161 5.7161 5.7752 5.7752 6.4859 6.4859 6.5258 6.5258 9.0588 9.0588 9.2570 9.2570 10.5987 10.5987 10.6383 10.6383 11.0424 11.0424 11.7139 11.7139 11.7381 11.7381 11.8576 11.8576 12.0720 12.0720 12.3220 12.3220 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0000 ( 3421 PWs) bands (ev): -32.4736 -32.4736 -32.4069 -32.4069 -13.5180 -13.5180 -13.3496 -13.3496 -12.1406 -12.1406 -12.0764 -12.0764 -11.8940 -11.8940 -11.8346 -11.8346 -4.4894 -4.4894 -1.9498 -1.9498 -1.1831 -1.1831 -1.1625 -1.1625 4.0413 4.0413 5.0472 5.0472 5.3436 5.3436 5.5961 5.5961 6.2121 6.2121 6.4542 6.4542 9.0983 9.0983 9.9917 9.9917 10.9353 10.9353 11.0172 11.0172 11.0941 11.0941 11.5070 11.5070 11.8209 11.8209 11.8430 11.8430 12.2456 12.2456 12.2954 12.2954 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.8165 ( 3417 PWs) bands (ev): -32.4595 -32.4595 -32.4210 -32.4210 -13.4892 -13.4892 -13.3934 -13.3934 -12.1501 -12.1501 -12.0401 -12.0401 -11.9257 -11.9257 -11.8271 -11.8271 -4.0378 -4.0378 -2.6827 -2.6827 -1.2693 -1.2693 -1.2237 -1.2237 4.8188 4.8188 4.9976 4.9976 5.8178 5.8178 6.2625 6.2625 6.7281 6.7281 7.5869 7.5869 7.6552 7.6552 9.0714 9.0714 9.3766 9.3766 10.6580 10.6580 11.0828 11.0828 11.2651 11.2651 11.4038 11.4038 11.6578 11.6578 12.3553 12.3553 12.3947 12.3947 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 0.9999 0.9999 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.6124 ( 3394 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4719 -13.4719 -13.4157 -13.4157 -12.1587 -12.1587 -11.9954 -11.9954 -11.9676 -11.9676 -11.8201 -11.8201 -3.7559 -3.7559 -3.0323 -3.0323 -1.3178 -1.3178 -1.2478 -1.2478 4.9579 4.9579 5.5549 5.5549 6.0108 6.0108 6.3465 6.3465 6.4933 6.4933 7.6479 7.6479 7.7513 7.7513 8.9718 8.9718 9.0560 9.0560 10.0226 10.0226 11.0543 11.0543 11.1241 11.1241 11.4046 11.4046 11.7330 11.7330 11.8101 11.8101 12.3985 12.3985 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.1361 ( 3415 PWs) bands (ev): -32.4595 -32.4595 -32.4210 -32.4210 -13.4887 -13.4887 -13.3942 -13.3942 -12.1558 -12.1558 -12.0205 -12.0205 -11.9457 -11.9457 -11.8209 -11.8209 -4.0010 -4.0010 -2.7402 -2.7402 -1.2701 -1.2701 -1.2154 -1.2154 4.3847 4.3847 5.5193 5.5193 5.8468 5.8468 6.2184 6.2184 7.4807 7.4807 7.4968 7.4968 7.8094 7.8094 7.8860 7.8860 9.2850 9.2850 10.6736 10.6736 10.7394 10.7394 11.4599 11.4599 11.7877 11.7877 11.9715 11.9715 12.2381 12.2381 12.3991 12.3991 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.3402 ( 3419 PWs) bands (ev): -32.4625 -32.4625 -32.4180 -32.4180 -13.4952 -13.4952 -13.3852 -13.3852 -12.1553 -12.1553 -12.0270 -12.0270 -11.9395 -11.9395 -11.8215 -11.8215 -4.1092 -4.1092 -2.5818 -2.5818 -1.2647 -1.2647 -1.2095 -1.2095 4.3863 4.3863 5.5085 5.5085 5.6948 5.6948 6.0645 6.0645 6.7379 6.7379 7.5666 7.5666 7.6566 7.6566 8.8920 8.8920 9.5864 9.5864 10.7180 10.7180 10.7804 10.7804 11.4544 11.4544 11.7152 11.7152 11.9954 11.9954 12.4009 12.4009 12.5431 12.5431 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736 0.5443 ( 3417 PWs) bands (ev): -32.4595 -32.4595 -32.4210 -32.4210 -13.4892 -13.4892 -13.3934 -13.3934 -12.1501 -12.1501 -12.0401 -12.0401 -11.9257 -11.9257 -11.8271 -11.8271 -4.0378 -4.0378 -2.6826 -2.6826 -1.2693 -1.2693 -1.2237 -1.2237 4.8188 4.8188 4.9976 4.9976 5.8178 5.8178 6.2625 6.2625 6.7281 6.7281 7.5869 7.5869 7.6552 7.6552 9.0714 9.0714 9.3766 9.3766 10.6580 10.6580 11.0828 11.0828 11.2651 11.2651 11.4038 11.4038 11.6578 11.6578 12.3553 12.3553 12.3947 12.3947 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 0.9999 0.9999 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.4763 ( 3409 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4715 -13.4715 -13.4158 -13.4158 -12.1419 -12.1419 -12.0538 -12.0538 -11.9121 -11.9121 -11.8344 -11.8344 -3.7865 -3.7865 -3.0235 -3.0235 -1.2731 -1.2731 -1.2263 -1.2263 4.7221 4.7221 5.0976 5.0976 6.2582 6.2582 6.5878 6.5878 7.5271 7.5271 7.5433 7.5433 7.8180 7.8180 7.8784 7.8784 9.2851 9.2851 9.4142 9.4142 11.1463 11.1463 11.2511 11.2511 11.4057 11.4057 12.1316 12.1316 12.1625 12.1625 12.3753 12.3753 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 0.9890 0.9890 0.0391 0.0391 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.2722 ( 3394 PWs) bands (ev): -32.4402 -32.4402 -32.4402 -32.4402 -13.4523 -13.4523 -13.4375 -13.4375 -12.1519 -12.1519 -12.0265 -12.0265 -11.9366 -11.9366 -11.8265 -11.8265 -3.4187 -3.4187 -3.4115 -3.4115 -1.2813 -1.2813 -1.2763 -1.2763 5.1631 5.1631 5.1641 5.1641 6.2792 6.2792 6.2806 6.2806 7.5159 7.5159 7.5364 7.5364 7.8759 7.8759 7.8788 7.8788 9.3831 9.3831 9.3910 9.3910 11.1853 11.1853 11.1881 11.1881 11.4098 11.4098 11.4107 11.4107 12.4222 12.4222 12.4435 12.4435 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 0.8364 0.8364 0.8065 0.8065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667-0.6736-0.0680 ( 3394 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4719 -13.4719 -13.4157 -13.4157 -12.1587 -12.1587 -11.9954 -11.9954 -11.9676 -11.9676 -11.8201 -11.8201 -3.7559 -3.7559 -3.0322 -3.0322 -1.3178 -1.3178 -1.2478 -1.2478 4.9579 4.9579 5.5549 5.5549 6.0108 6.0108 6.3465 6.3465 6.4932 6.4932 7.6479 7.6479 7.7513 7.7513 8.9718 8.9718 9.0560 9.0560 10.0226 10.0226 11.0543 11.0543 11.1241 11.1241 11.4046 11.4046 11.7330 11.7330 11.8101 11.8101 12.3985 12.3985 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774-0.0000 ( 3444 PWs) bands (ev): -32.4515 -32.4515 -32.4292 -32.4292 -13.4719 -13.4719 -13.4157 -13.4157 -12.1587 -12.1587 -11.9953 -11.9953 -11.9677 -11.9677 -11.8201 -11.8201 -3.7569 -3.7569 -3.0299 -3.0299 -1.3352 -1.3352 -1.2319 -1.2319 4.8502 4.8502 5.9405 5.9405 6.1648 6.1648 6.2016 6.2016 6.3038 6.3038 6.9382 6.9382 8.6055 8.6055 8.9842 8.9842 9.2024 9.2024 9.7126 9.7126 10.5075 10.5075 11.1682 11.1682 11.3836 11.3836 11.8305 11.8305 12.0210 12.0210 12.7257 12.7257 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 0.9473 0.9473 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.5774 0.2041 ( 3394 PWs) bands (ev): -32.4514 -32.4514 -32.4291 -32.4291 -13.4719 -13.4719 -13.4157 -13.4157 -12.1587 -12.1587 -11.9954 -11.9954 -11.9676 -11.9676 -11.8201 -11.8201 -3.7559 -3.7559 -3.0322 -3.0322 -1.3177 -1.3177 -1.2479 -1.2479 4.9579 4.9579 5.5549 5.5549 6.0108 6.0108 6.3465 6.3465 6.4933 6.4933 7.6479 7.6479 7.7512 7.7512 8.9718 8.9718 9.0560 9.0560 10.0226 10.0226 11.0543 11.0543 11.1241 11.1241 11.4046 11.4046 11.7330 11.7330 11.8101 11.8101 12.3985 12.3985 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.2075 ev ! total energy = -250.78383280 Ry Harris-Foulkes estimate = -250.78383280 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -11.63925014 Ry hartree contribution = 27.14159910 Ry xc contribution = -56.15942431 Ry ewald contribution = -210.12652035 Ry smearing contrib. (-TS) = -0.00023710 Ry convergence has been achieved in 9 iterations Writing output data file YS2.save init_run : 1.91s CPU 1.99s WALL ( 1 calls) electrons : 47.06s CPU 47.78s WALL ( 1 calls) Called by init_run: wfcinit : 1.68s CPU 1.72s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 39.17s CPU 39.80s WALL ( 10 calls) sum_band : 7.02s CPU 7.07s WALL ( 10 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.04s WALL ( 10 calls) newd : 0.86s CPU 0.87s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 672 calls) cegterg : 37.34s CPU 37.87s WALL ( 320 calls) Called by sum_band: sum_band:bec : 2.06s CPU 2.04s WALL ( 320 calls) addusdens : 0.39s CPU 0.39s WALL ( 10 calls) Called by *egterg: h_psi : 24.98s CPU 25.31s WALL ( 1498 calls) s_psi : 1.84s CPU 1.90s WALL ( 1498 calls) g_psi : 0.04s CPU 0.04s WALL ( 1146 calls) cdiaghg : 9.36s CPU 9.63s WALL ( 1434 calls) cegterg:over : 0.99s CPU 0.87s WALL ( 1146 calls) cegterg:upda : 0.79s CPU 0.75s WALL ( 1146 calls) cegterg:last : 0.27s CPU 0.25s WALL ( 320 calls) cdiaghg:chol : 0.54s CPU 0.56s WALL ( 1434 calls) cdiaghg:inve : 0.34s CPU 0.35s WALL ( 1434 calls) cdiaghg:para : 0.52s CPU 0.57s WALL ( 2868 calls) Called by h_psi: h_psi:vloc : 20.90s CPU 21.24s WALL ( 1498 calls) h_psi:vnl : 4.04s CPU 4.03s WALL ( 1498 calls) add_vuspsi : 2.30s CPU 2.24s WALL ( 1498 calls) General routines calbec : 2.26s CPU 2.33s WALL ( 1818 calls) fft : 0.08s CPU 0.09s WALL ( 304 calls) ffts : 0.01s CPU 0.02s WALL ( 80 calls) fftw : 23.12s CPU 23.58s WALL ( 236188 calls) interpolate : 0.04s CPU 0.04s WALL ( 80 calls) Parallel routines fft_scatter : 7.26s CPU 7.48s WALL ( 236572 calls) PWSCF : 52.11s CPU 54.78s WALL This run was terminated on: 21:12: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=