Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:53:58 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 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 21 13 4 1807 945 156 Max 22 14 5 1829 968 169 Sum 757 499 151 65529 34491 5811 bravais-lattice index = 14 lattice parameter (alat) = 5.9829 a.u. unit-cell volume = 720.8262 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 52.00 number of Kohn-Sham states= 62 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 307.0000 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)= 5.982872 celldm(2)= 1.000000 celldm(3)= 3.886608 celldm(4)= 0.000000 celldm(5)= 0.000000 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) = ( 0.000000 0.000000 3.886608 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.257294 ) 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 Mo read from file: /users/gautes/Pseudo/Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 20113fa3d0a6ce27e798500ceb8a7ae4 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1229 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) Mo 14.00 95.94000 Mo( 1.00) 12 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 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) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 31 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.0857646), wk = 0.0082305 k( 3) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1283001 0.0857646), wk = 0.0246914 k( 5) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2566001 0.0857646), wk = 0.0246914 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3849002 0.0857646), wk = 0.0246914 k( 9) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.5132002 0.0857646), wk = 0.0246914 k( 11) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1924501 0.0857646), wk = 0.0493827 k( 13) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.3207501 0.0857646), wk = 0.0493827 k( 15) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.4490502 0.0857646), wk = 0.0493827 k( 17) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.5773503 0.0857646), wk = 0.0493827 k( 19) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.3849002 0.0857646), wk = 0.0493827 k( 21) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.5132002 0.0857646), wk = 0.0493827 k( 23) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.5773503 0.0857646), wk = 0.0164609 k( 25) = ( 0.0000000 0.1283001 -0.0857646), wk = 0.0246914 k( 26) = ( 0.0000000 0.2566001 -0.0857646), wk = 0.0246914 k( 27) = ( 0.0000000 0.3849002 -0.0857646), wk = 0.0246914 k( 28) = ( 0.0000000 0.5132002 -0.0857646), wk = 0.0246914 k( 29) = ( -0.1111111 0.3207501 -0.0857646), wk = 0.0493827 k( 30) = ( -0.1111111 0.4490502 -0.0857646), wk = 0.0493827 k( 31) = ( -0.2222222 0.5132002 -0.0857646), wk = 0.0493827 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0041152 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0082305 k( 3) = ( 0.0000000 0.1111111 0.0000000), wk = 0.0246914 k( 4) = ( 0.0000000 0.1111111 0.3333333), wk = 0.0246914 k( 5) = ( 0.0000000 0.2222222 0.0000000), wk = 0.0246914 k( 6) = ( 0.0000000 0.2222222 0.3333333), wk = 0.0246914 k( 7) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0246914 k( 8) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0246914 k( 9) = ( 0.0000000 0.4444444 0.0000000), wk = 0.0246914 k( 10) = ( 0.0000000 0.4444444 0.3333333), wk = 0.0246914 k( 11) = ( 0.1111111 0.1111111 -0.0000000), wk = 0.0246914 k( 12) = ( 0.1111111 0.1111111 0.3333333), wk = 0.0493827 k( 13) = ( 0.1111111 0.2222222 -0.0000000), wk = 0.0493827 k( 14) = ( 0.1111111 0.2222222 0.3333333), wk = 0.0493827 k( 15) = ( 0.1111111 0.3333333 -0.0000000), wk = 0.0493827 k( 16) = ( 0.1111111 0.3333333 0.3333333), wk = 0.0493827 k( 17) = ( 0.1111111 0.4444444 0.0000000), wk = 0.0246914 k( 18) = ( 0.1111111 0.4444444 0.3333333), wk = 0.0493827 k( 19) = ( 0.2222222 0.2222222 -0.0000000), wk = 0.0246914 k( 20) = ( 0.2222222 0.2222222 0.3333333), wk = 0.0493827 k( 21) = ( 0.2222222 0.3333333 -0.0000000), wk = 0.0493827 k( 22) = ( 0.2222222 0.3333333 0.3333333), wk = 0.0493827 k( 23) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0082305 k( 24) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0164609 k( 25) = ( 0.0000000 0.1111111 -0.3333333), wk = 0.0246914 k( 26) = ( 0.0000000 0.2222222 -0.3333333), wk = 0.0246914 k( 27) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0246914 k( 28) = ( 0.0000000 0.4444444 -0.3333333), wk = 0.0246914 k( 29) = ( -0.1111111 0.3333333 -0.3333333), wk = 0.0493827 k( 30) = ( -0.1111111 0.4444444 -0.3333333), wk = 0.0493827 k( 31) = ( -0.2222222 0.5555556 -0.3333333), wk = 0.0493827 Dense grid: 65529 G-vectors FFT dimensions: ( 36, 36, 135) Smooth grid: 34491 G-vectors FFT dimensions: ( 27, 27, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 252, 62) NL pseudopotentials 0.39 Mb ( 126, 204) Each V/rho on FFT grid 0.08 Mb ( 5184) Each G-vector array 0.01 Mb ( 1827) G-vector shells 0.01 Mb ( 924) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.95 Mb ( 252, 248) Each subspace H/S matrix 0.06 Mb ( 62, 62) Each matrix 0.39 Mb ( 204, 2, 62) Arrays for rho mixing 0.63 Mb ( 5184, 8) Initial potential from superposition of free atoms starting charge 51.99808, renormalised to 52.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 36.4 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.17E-04, avg # of iterations = 1.4 total cpu time spent up to now is 10.9 secs total energy = -363.17198750 Ry Harris-Foulkes estimate = -363.31292682 Ry estimated scf accuracy < 0.21751013 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 3.4 total cpu time spent up to now is 15.8 secs total energy = -363.14173323 Ry Harris-Foulkes estimate = -363.31357195 Ry estimated scf accuracy < 0.37197731 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 4.2 total cpu time spent up to now is 20.8 secs total energy = -363.20790209 Ry Harris-Foulkes estimate = -363.29042565 Ry estimated scf accuracy < 0.30970208 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-04, avg # of iterations = 2.9 total cpu time spent up to now is 24.7 secs total energy = -363.24772053 Ry Harris-Foulkes estimate = -363.24808787 Ry estimated scf accuracy < 0.00145722 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.80E-06, avg # of iterations = 6.8 total cpu time spent up to now is 31.6 secs total energy = -363.24857047 Ry Harris-Foulkes estimate = -363.24866964 Ry estimated scf accuracy < 0.00039035 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-07, avg # of iterations = 3.5 total cpu time spent up to now is 35.9 secs total energy = -363.24855186 Ry Harris-Foulkes estimate = -363.24867834 Ry estimated scf accuracy < 0.00068284 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.51E-07, avg # of iterations = 3.2 total cpu time spent up to now is 39.8 secs total energy = -363.24861509 Ry Harris-Foulkes estimate = -363.24861722 Ry estimated scf accuracy < 0.00001175 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.26E-08, avg # of iterations = 3.1 total cpu time spent up to now is 43.9 secs total energy = -363.24861739 Ry Harris-Foulkes estimate = -363.24861760 Ry estimated scf accuracy < 0.00000108 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-09, avg # of iterations = 3.5 total cpu time spent up to now is 48.2 secs total energy = -363.24861762 Ry Harris-Foulkes estimate = -363.24861763 Ry estimated scf accuracy < 0.00000007 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-10, avg # of iterations = 2.3 total cpu time spent up to now is 51.9 secs total energy = -363.24861762 Ry Harris-Foulkes estimate = -363.24861762 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-11, avg # of iterations = 2.9 total cpu time spent up to now is 55.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4313 PWs) bands (ev): -50.4546 -50.4546 -50.4544 -50.4544 -26.1867 -26.1867 -26.1867 -26.1867 -23.7597 -23.7597 -23.7596 -23.7596 -23.5951 -23.5951 -23.5950 -23.5950 -3.9035 -3.9035 -3.6146 -3.6146 -2.7271 -2.7271 -2.2591 -2.2591 4.1772 4.1772 5.2385 5.2385 7.4977 7.4977 7.7887 7.7887 7.8080 7.8080 7.8594 7.8594 7.8762 7.8762 8.8836 8.8836 8.9002 8.9002 8.9710 8.9710 8.9844 8.9844 9.8300 9.8300 9.8553 9.8553 11.0558 11.0558 13.0325 13.0325 13.1109 13.1109 13.2014 13.2014 13.2791 13.2791 13.3196 13.3199 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 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 0.0858 ( 4318 PWs) bands (ev): -50.4546 -50.4546 -50.4545 -50.4545 -26.1867 -26.1867 -26.1867 -26.1867 -23.7597 -23.7597 -23.7596 -23.7596 -23.5951 -23.5951 -23.5951 -23.5951 -3.8468 -3.8468 -3.7075 -3.7075 -2.5916 -2.5916 -2.3628 -2.3628 4.3877 4.3877 4.8952 4.8952 7.7934 7.7934 7.8031 7.8031 7.8526 7.8526 7.8706 7.8706 7.9948 7.9948 8.8658 8.8658 8.8975 8.8975 8.9491 8.9491 8.9745 8.9745 8.9811 8.9811 10.5322 10.5322 10.9299 10.9299 13.0620 13.0620 13.1364 13.1364 13.1384 13.1384 13.2056 13.2056 13.3692 13.3692 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 4299 PWs) bands (ev): -50.4498 -50.4498 -50.4497 -50.4497 -26.1991 -26.1991 -26.1991 -26.1991 -23.7655 -23.7655 -23.7654 -23.7654 -23.6251 -23.6251 -23.6250 -23.6250 -3.7180 -3.7180 -3.4327 -3.4327 -2.6363 -2.6363 -2.1920 -2.1920 4.3886 4.3886 5.4414 5.4414 7.1810 7.1810 7.4168 7.4168 7.4495 7.4495 8.0092 8.0092 8.0366 8.0366 8.3085 8.3085 8.6325 8.6325 8.6741 8.6741 8.9848 8.9848 9.8249 9.8249 10.0376 10.0376 10.7219 10.7219 12.8428 12.8428 12.9378 12.9378 13.0676 13.0676 13.1028 13.1028 13.2014 13.2014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.0858 ( 4324 PWs) bands (ev): -50.4499 -50.4499 -50.4499 -50.4499 -26.1992 -26.1992 -26.1992 -26.1992 -23.7656 -23.7656 -23.7655 -23.7655 -23.6251 -23.6251 -23.6251 -23.6251 -3.6627 -3.6627 -3.5257 -3.5257 -2.5053 -2.5053 -2.2888 -2.2888 4.5907 4.5907 5.0879 5.0879 7.4153 7.4153 7.4386 7.4386 7.5976 7.5976 8.0159 8.0159 8.0274 8.0274 8.1408 8.1408 8.6428 8.6428 8.6635 8.6635 9.0556 9.0556 9.3646 9.3646 10.4078 10.4078 10.6505 10.6505 12.8815 12.8815 12.9281 12.9281 13.0967 13.0967 13.1229 13.1229 13.1668 13.1668 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 4298 PWs) bands (ev): -50.4379 -50.4379 -50.4379 -50.4379 -26.2320 -26.2320 -26.2319 -26.2319 -23.7934 -23.7934 -23.7934 -23.7934 -23.6849 -23.6849 -23.6849 -23.6849 -3.2094 -3.2094 -2.9413 -2.9413 -2.3876 -2.3876 -2.0121 -2.0121 4.8497 4.8497 5.7619 5.7619 6.5450 6.5450 6.6900 6.6900 6.7257 6.7257 7.3280 7.3280 8.0456 8.0456 8.1111 8.1111 8.4830 8.4830 8.5410 8.5410 8.6373 8.6373 9.5686 9.5686 9.7471 9.7471 9.9605 9.9605 12.1878 12.1878 12.6950 12.6950 12.9121 12.9121 12.9510 12.9510 13.1272 13.1272 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.0858 ( 4309 PWs) bands (ev): -50.4380 -50.4380 -50.4379 -50.4379 -26.2320 -26.2320 -26.2320 -26.2320 -23.7934 -23.7934 -23.7934 -23.7934 -23.6849 -23.6849 -23.6849 -23.6849 -3.1593 -3.1593 -3.0324 -3.0324 -2.2704 -2.2704 -2.0898 -2.0898 5.0156 5.0156 5.4354 5.4354 6.6050 6.6050 6.6689 6.6689 6.9524 6.9524 7.2376 7.2376 8.0603 8.0603 8.0928 8.0928 8.5008 8.5008 8.5302 8.5302 8.8073 8.8073 9.2352 9.2352 9.8748 9.8748 9.9430 9.9430 12.3462 12.3462 12.6676 12.6676 12.7544 12.7544 12.8553 12.8553 13.3339 13.3339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 4296 PWs) bands (ev): -50.4245 -50.4245 -50.4242 -50.4242 -26.2717 -26.2717 -26.2716 -26.2716 -23.8571 -23.8571 -23.8570 -23.8570 -23.7159 -23.7159 -23.7158 -23.7158 -2.5297 -2.5297 -2.3114 -2.3114 -2.0594 -2.0594 -1.7901 -1.7901 4.8923 4.8923 5.2539 5.2539 5.8391 5.8391 6.3716 6.3716 6.4157 6.4157 6.5734 6.5734 7.5277 7.5277 7.6062 7.6062 8.0925 8.0925 9.0026 9.0026 9.1175 9.1175 9.2188 9.2188 9.3108 9.3108 9.5719 9.5719 12.3422 12.3422 12.5296 12.5296 12.6976 12.6976 13.1832 13.1832 13.4499 13.4499 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 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 0.0858 ( 4299 PWs) bands (ev): -50.4245 -50.4245 -50.4242 -50.4242 -26.2717 -26.2717 -26.2716 -26.2716 -23.8571 -23.8571 -23.8570 -23.8570 -23.7159 -23.7159 -23.7158 -23.7158 -2.4921 -2.4921 -2.3928 -2.3928 -1.9655 -1.9655 -1.8407 -1.8407 4.9768 4.9768 5.1566 5.1566 5.9169 5.9169 6.1289 6.1289 6.5400 6.5400 6.5935 6.5935 7.5462 7.5462 7.5854 7.5854 8.3302 8.3302 8.8220 8.8220 9.0423 9.0423 9.1050 9.1050 9.4762 9.4762 9.5530 9.5530 12.4788 12.4788 12.5616 12.5616 12.6557 12.6557 12.8404 12.8404 13.8006 13.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 4300 PWs) bands (ev): -50.4157 -50.4157 -50.4154 -50.4154 -26.2990 -26.2990 -26.2989 -26.2989 -23.9085 -23.9085 -23.9084 -23.9084 -23.7233 -23.7233 -23.7232 -23.7232 -1.9765 -1.9765 -1.8526 -1.8526 -1.7999 -1.7999 -1.6428 -1.6428 4.5318 4.5318 4.6663 4.6663 5.3310 5.3310 5.8360 5.8360 6.2841 6.2841 6.3636 6.3636 7.2401 7.2401 7.3242 7.3242 7.8221 7.8221 9.0517 9.0517 9.2885 9.2885 9.4319 9.4319 9.5037 9.5037 9.8438 9.8438 12.6253 12.6253 12.6871 12.6871 12.9534 12.9534 13.2677 13.2677 13.7659 13.7659 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.0858 ( 4314 PWs) bands (ev): -50.4158 -50.4158 -50.4155 -50.4155 -26.2990 -26.2990 -26.2989 -26.2989 -23.9085 -23.9085 -23.9084 -23.9084 -23.7234 -23.7234 -23.7232 -23.7232 -1.9585 -1.9585 -1.9079 -1.9079 -1.7364 -1.7364 -1.6692 -1.6692 4.5700 4.5700 4.6371 4.6371 5.4166 5.4166 5.6526 5.6526 6.3327 6.3327 6.3608 6.3608 7.2600 7.2600 7.3020 7.3020 8.0883 8.0883 8.6471 8.6471 9.3482 9.3482 9.4480 9.4480 9.6465 9.6465 9.8018 9.8018 12.6385 12.6385 12.6692 12.6692 12.9952 12.9952 13.1339 13.1339 13.9923 13.9923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 4297 PWs) bands (ev): -50.4415 -50.4415 -50.4414 -50.4414 -26.2230 -26.2230 -26.2204 -26.2204 -23.7815 -23.7815 -23.7801 -23.7801 -23.6742 -23.6742 -23.6689 -23.6689 -3.3704 -3.3704 -3.0953 -3.0953 -2.4658 -2.4658 -2.0677 -2.0677 4.7397 4.7397 5.7401 5.7401 6.7947 6.7947 6.8792 6.8792 6.9036 6.9036 7.6950 7.6950 7.9809 7.9809 7.9966 7.9966 8.2969 8.2969 8.3502 8.3502 9.0827 9.0827 9.7187 9.7187 9.9779 9.9779 10.1454 10.1454 12.3159 12.3159 12.7552 12.7552 12.8252 12.8252 12.8397 12.8397 13.0627 13.0627 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.0858 ( 4301 PWs) bands (ev): -50.4415 -50.4415 -50.4415 -50.4415 -26.2230 -26.2230 -26.2204 -26.2204 -23.7815 -23.7815 -23.7801 -23.7801 -23.6742 -23.6742 -23.6689 -23.6689 -3.3184 -3.3184 -3.1874 -3.1874 -2.3440 -2.3440 -2.1515 -2.1515 4.9208 4.9208 5.3810 5.3810 6.8512 6.8512 6.8851 6.8851 7.1948 7.1948 7.5930 7.5930 7.9617 7.9617 7.9727 7.9727 8.3026 8.3026 8.3436 8.3436 9.1842 9.1842 9.4743 9.4743 10.0715 10.0715 10.1327 10.1327 12.4553 12.4553 12.6888 12.6888 12.7997 12.7997 12.8408 12.8408 13.0851 13.0851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 4294 PWs) bands (ev): -50.4288 -50.4288 -50.4287 -50.4287 -26.2613 -26.2613 -26.2546 -26.2546 -23.8268 -23.8268 -23.8238 -23.8238 -23.7216 -23.7216 -23.7149 -23.7149 -2.7706 -2.7706 -2.5282 -2.5282 -2.1719 -2.1719 -1.8611 -1.8611 5.0455 5.0455 5.6271 5.6271 6.2433 6.2433 6.4616 6.4616 6.6659 6.6659 6.7366 6.7366 7.1643 7.1643 7.5313 7.5313 8.4726 8.4726 8.6173 8.6173 8.8034 8.8034 9.4587 9.4587 9.5764 9.5764 9.6390 9.6390 12.0219 12.0220 12.5766 12.5766 12.7497 12.7497 13.0150 13.0150 13.2275 13.2275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.0858 ( 4303 PWs) bands (ev): -50.4289 -50.4289 -50.4287 -50.4287 -26.2613 -26.2613 -26.2546 -26.2546 -23.8268 -23.8268 -23.8238 -23.8238 -23.7216 -23.7216 -23.7149 -23.7149 -2.7276 -2.7276 -2.6147 -2.6147 -2.0684 -2.0684 -1.9218 -1.9218 5.1644 5.1644 5.4471 5.4471 6.2727 6.2727 6.3791 6.3791 6.7149 6.7149 6.7965 6.7965 7.2604 7.2604 7.4496 7.4496 8.4844 8.4844 8.5674 8.5674 8.9725 8.9725 9.2876 9.2876 9.5706 9.5706 9.6396 9.6396 12.1944 12.1944 12.4976 12.4976 12.7455 12.7455 12.8429 12.8429 13.3706 13.3706 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 4312 PWs) bands (ev): -50.4178 -50.4178 -50.4176 -50.4176 -26.2965 -26.2965 -26.2861 -26.2861 -23.8901 -23.8901 -23.8784 -23.8784 -23.7377 -23.7377 -23.7346 -23.7346 -2.1335 -2.1335 -1.9653 -1.9653 -1.8621 -1.8621 -1.6660 -1.6660 4.8250 4.8250 5.0326 5.0326 5.5175 5.5175 5.8884 5.8884 6.4345 6.4345 6.5427 6.5427 6.9992 6.9992 7.3483 7.3483 8.2359 8.2359 8.4322 8.4322 8.6574 8.6574 9.1238 9.1238 9.6034 9.6034 9.8681 9.8681 12.3118 12.3118 12.7639 12.7639 12.9984 12.9984 13.2148 13.2148 13.5519 13.5519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.0858 ( 4298 PWs) bands (ev): -50.4176 -50.4176 -50.4176 -50.4176 -26.2965 -26.2965 -26.2860 -26.2860 -23.8901 -23.8901 -23.8784 -23.8784 -23.7376 -23.7376 -23.7345 -23.7345 -2.1081 -2.1081 -2.0333 -2.0333 -1.7860 -1.7860 -1.6997 -1.6997 4.8781 4.8781 4.9818 4.9818 5.5857 5.5857 5.7634 5.7634 6.4651 6.4651 6.5136 6.5136 7.1133 7.1133 7.2790 7.2790 8.3654 8.3654 8.4611 8.4611 8.6576 8.6576 8.8796 8.8796 9.7046 9.7046 9.8453 9.8453 12.4434 12.4434 12.6918 12.6918 12.9801 12.9801 13.0422 13.0422 13.7902 13.7902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 4302 PWs) bands (ev): -50.4133 -50.4133 -50.4131 -50.4131 -26.3108 -26.3108 -26.2989 -26.2989 -23.9172 -23.9172 -23.9021 -23.9021 -23.7410 -23.7410 -23.7392 -23.7392 -1.8246 -1.8246 -1.7317 -1.7317 -1.7139 -1.7139 -1.5938 -1.5938 4.6615 4.6615 4.7355 4.7355 5.1969 5.1969 5.5598 5.5598 6.3463 6.3463 6.3588 6.3588 7.1062 7.1062 7.2672 7.2672 7.9425 7.9425 8.4758 8.4758 8.7399 8.7399 8.9315 8.9315 9.8259 9.8259 10.1448 10.1448 12.5844 12.5844 12.7245 12.7245 13.1429 13.1429 13.4710 13.4710 13.9241 13.9241 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.0858 ( 4311 PWs) bands (ev): -50.4133 -50.4133 -50.4133 -50.4133 -26.3108 -26.3108 -26.2989 -26.2989 -23.9173 -23.9173 -23.9021 -23.9021 -23.7410 -23.7410 -23.7392 -23.7392 -1.8154 -1.8154 -1.7729 -1.7729 -1.6625 -1.6625 -1.6132 -1.6132 4.6848 4.6848 4.7240 4.7240 5.2655 5.2655 5.4440 5.4440 6.3425 6.3425 6.3542 6.3542 7.1546 7.1546 7.2392 7.2392 8.1554 8.1554 8.5394 8.5394 8.6094 8.6094 8.7160 8.7160 9.9436 9.9436 10.1129 10.1129 12.6152 12.6152 12.7022 12.7022 13.1899 13.1899 13.3924 13.3924 14.0744 14.0744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 4307 PWs) bands (ev): -50.4185 -50.4185 -50.4184 -50.4184 -26.2949 -26.2949 -26.2804 -26.2804 -23.8730 -23.8730 -23.8554 -23.8554 -23.7543 -23.7543 -23.7512 -23.7512 -2.1983 -2.1983 -2.0123 -2.0123 -1.8834 -1.8834 -1.6706 -1.6706 5.0520 5.0520 5.3752 5.3752 5.7608 5.7608 5.7836 5.7836 6.5471 6.5471 6.7178 6.7178 6.8707 6.8707 7.3254 7.3254 7.7843 7.7843 7.9213 7.9213 8.6493 8.6493 9.1356 9.1356 9.6125 9.6125 9.7969 9.7969 12.0649 12.0649 12.9857 12.9857 13.0523 13.0523 13.1044 13.1044 13.2369 13.2369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.0858 ( 4290 PWs) bands (ev): -50.4184 -50.4184 -50.4183 -50.4183 -26.2949 -26.2949 -26.2803 -26.2803 -23.8730 -23.8730 -23.8554 -23.8554 -23.7543 -23.7543 -23.7512 -23.7512 -2.1702 -2.1702 -2.0847 -2.0847 -1.8022 -1.8022 -1.7076 -1.7076 5.1227 5.1227 5.2828 5.2828 5.7577 5.7577 5.7757 5.7757 6.5977 6.5977 6.6764 6.6764 7.0057 7.0057 7.2181 7.2181 7.7904 7.7904 7.8681 7.8681 8.7844 8.7844 9.0150 9.0150 9.6490 9.6490 9.7769 9.7769 12.2472 12.2472 12.6703 12.6703 13.0288 13.0288 13.0751 13.0751 13.4696 13.4697 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 4306 PWs) bands (ev): -50.4118 -50.4118 -50.4116 -50.4116 -26.3170 -26.3170 -26.2972 -26.2972 -23.9079 -23.9079 -23.8760 -23.8760 -23.7745 -23.7745 -23.7705 -23.7705 -1.7538 -1.7538 -1.6551 -1.6551 -1.6456 -1.6456 -1.5454 -1.5454 5.0906 5.0906 5.1126 5.1126 5.2346 5.2346 5.2660 5.2660 6.4157 6.4157 6.6868 6.6868 6.9720 6.9720 7.2209 7.2209 7.4370 7.4370 7.6024 7.6024 8.1589 8.1589 8.6361 8.6361 9.9999 9.9999 10.1796 10.1796 12.3405 12.3405 12.5618 12.5618 13.2856 13.2856 13.4503 13.4503 13.6255 13.6255 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.0858 ( 4304 PWs) bands (ev): -50.4117 -50.4117 -50.4117 -50.4117 -26.3170 -26.3170 -26.2972 -26.2972 -23.9079 -23.9079 -23.8760 -23.8760 -23.7745 -23.7745 -23.7705 -23.7705 -1.7467 -1.7467 -1.6925 -1.6925 -1.6002 -1.6002 -1.5605 -1.5605 5.1144 5.1144 5.1347 5.1347 5.2090 5.2090 5.2382 5.2382 6.4573 6.4573 6.5928 6.5928 7.1010 7.1010 7.2903 7.2903 7.3423 7.3423 7.5080 7.5080 8.2947 8.2947 8.5263 8.5263 10.0421 10.0421 10.1765 10.1765 12.3903 12.3903 12.5047 12.5047 13.2162 13.2162 13.3452 13.3452 13.7656 13.7656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 4281 PWs) bands (ev): -50.4092 -50.4092 -50.4091 -50.4091 -26.3246 -26.3246 -26.3010 -26.3010 -23.9120 -23.9120 -23.8634 -23.8634 -23.8024 -23.8024 -23.7869 -23.7869 -1.5917 -1.5917 -1.5302 -1.5302 -1.5250 -1.5250 -1.5212 -1.5212 4.9220 4.9220 4.9292 4.9292 5.5941 5.5941 5.8904 5.8904 6.1150 6.1150 6.1631 6.1631 6.8885 6.8885 6.9169 6.9169 7.1865 7.1865 7.6872 7.6872 8.0729 8.0729 8.0964 8.0964 10.3071 10.3071 10.4539 10.4539 12.1130 12.1130 12.1419 12.1419 13.3501 13.3501 13.3846 13.3846 13.8080 13.8080 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0858 ( 4293 PWs) bands (ev): -50.4094 -50.4094 -50.4091 -50.4091 -26.3247 -26.3247 -26.3011 -26.3011 -23.9121 -23.9121 -23.8635 -23.8635 -23.8024 -23.8024 -23.7869 -23.7869 -1.5918 -1.5918 -1.5303 -1.5303 -1.5250 -1.5250 -1.5211 -1.5211 4.9154 4.9154 4.9222 4.9222 5.6538 5.6538 5.8018 5.8018 6.1707 6.1707 6.2222 6.2222 6.8086 6.8086 6.8305 6.8305 7.3234 7.3234 7.5739 7.5739 8.1082 8.1082 8.1330 8.1330 10.3225 10.3225 10.4685 10.4685 12.1208 12.1208 12.1354 12.1354 13.1732 13.1732 13.1848 13.1848 14.0845 14.0845 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0858 ( 4324 PWs) bands (ev): -50.4499 -50.4499 -50.4499 -50.4499 -26.1992 -26.1992 -26.1992 -26.1992 -23.7656 -23.7656 -23.7655 -23.7655 -23.6251 -23.6251 -23.6251 -23.6251 -3.6627 -3.6627 -3.5257 -3.5257 -2.5053 -2.5053 -2.2888 -2.2888 4.5907 4.5907 5.0879 5.0879 7.4153 7.4153 7.4386 7.4386 7.5976 7.5976 8.0159 8.0159 8.0274 8.0274 8.1408 8.1408 8.6428 8.6428 8.6635 8.6635 9.0556 9.0556 9.3646 9.3646 10.4078 10.4078 10.6505 10.6505 12.8815 12.8815 12.9281 12.9281 13.0967 13.0967 13.1229 13.1229 13.1667 13.1667 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0858 ( 4309 PWs) bands (ev): -50.4380 -50.4380 -50.4379 -50.4379 -26.2320 -26.2320 -26.2320 -26.2320 -23.7934 -23.7934 -23.7934 -23.7934 -23.6849 -23.6849 -23.6849 -23.6849 -3.1593 -3.1593 -3.0324 -3.0324 -2.2704 -2.2704 -2.0898 -2.0898 5.0156 5.0156 5.4354 5.4354 6.6050 6.6050 6.6689 6.6689 6.9524 6.9524 7.2376 7.2376 8.0603 8.0603 8.0928 8.0928 8.5008 8.5008 8.5302 8.5302 8.8073 8.8073 9.2352 9.2352 9.8748 9.8748 9.9430 9.9430 12.3462 12.3462 12.6676 12.6676 12.7544 12.7544 12.8553 12.8553 13.3339 13.3340 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0858 ( 4299 PWs) bands (ev): -50.4245 -50.4245 -50.4242 -50.4242 -26.2717 -26.2717 -26.2716 -26.2716 -23.8571 -23.8571 -23.8570 -23.8570 -23.7159 -23.7159 -23.7158 -23.7158 -2.4921 -2.4921 -2.3928 -2.3928 -1.9655 -1.9655 -1.8407 -1.8407 4.9768 4.9768 5.1566 5.1566 5.9169 5.9169 6.1289 6.1289 6.5399 6.5399 6.5935 6.5935 7.5462 7.5462 7.5854 7.5854 8.3302 8.3302 8.8220 8.8220 9.0423 9.0423 9.1050 9.1050 9.4762 9.4762 9.5530 9.5530 12.4788 12.4788 12.5616 12.5616 12.6557 12.6557 12.8404 12.8404 13.8006 13.8006 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0858 ( 4314 PWs) bands (ev): -50.4158 -50.4158 -50.4155 -50.4155 -26.2990 -26.2990 -26.2989 -26.2989 -23.9085 -23.9085 -23.9084 -23.9084 -23.7234 -23.7234 -23.7232 -23.7232 -1.9585 -1.9585 -1.9079 -1.9079 -1.7364 -1.7364 -1.6692 -1.6692 4.5700 4.5700 4.6371 4.6371 5.4166 5.4166 5.6526 5.6526 6.3327 6.3327 6.3608 6.3608 7.2600 7.2600 7.3020 7.3020 8.0883 8.0883 8.6471 8.6471 9.3482 9.3482 9.4480 9.4480 9.6465 9.6465 9.8018 9.8018 12.6385 12.6385 12.6692 12.6692 12.9952 12.9952 13.1339 13.1339 13.9923 13.9923 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.3208-0.0858 ( 4303 PWs) bands (ev): -50.4289 -50.4289 -50.4287 -50.4287 -26.2613 -26.2613 -26.2546 -26.2546 -23.8268 -23.8268 -23.8238 -23.8238 -23.7216 -23.7216 -23.7149 -23.7149 -2.7276 -2.7276 -2.6147 -2.6147 -2.0684 -2.0684 -1.9218 -1.9218 5.1644 5.1644 5.4471 5.4471 6.2727 6.2727 6.3791 6.3791 6.7149 6.7149 6.7965 6.7965 7.2604 7.2604 7.4496 7.4496 8.4844 8.4844 8.5674 8.5674 8.9725 8.9725 9.2876 9.2876 9.5705 9.5705 9.6396 9.6396 12.1944 12.1944 12.4976 12.4976 12.7455 12.7455 12.8429 12.8429 13.3706 13.3708 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1111 0.4491-0.0858 ( 4298 PWs) bands (ev): -50.4176 -50.4176 -50.4176 -50.4176 -26.2965 -26.2965 -26.2860 -26.2860 -23.8901 -23.8901 -23.8784 -23.8784 -23.7376 -23.7376 -23.7345 -23.7345 -2.1082 -2.1082 -2.0332 -2.0332 -1.7860 -1.7860 -1.6997 -1.6997 4.8780 4.8780 4.9818 4.9818 5.5857 5.5857 5.7634 5.7634 6.4651 6.4651 6.5136 6.5136 7.1133 7.1133 7.2790 7.2790 8.3654 8.3654 8.4611 8.4611 8.6576 8.6576 8.8796 8.8796 9.7046 9.7046 9.8453 9.8453 12.4434 12.4434 12.6918 12.6918 12.9801 12.9801 13.0422 13.0422 13.7902 13.7902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2222 0.5132-0.0858 ( 4304 PWs) bands (ev): -50.4117 -50.4117 -50.4117 -50.4117 -26.3170 -26.3170 -26.2972 -26.2972 -23.9079 -23.9079 -23.8760 -23.8760 -23.7745 -23.7745 -23.7705 -23.7705 -1.7467 -1.7467 -1.6925 -1.6925 -1.6002 -1.6002 -1.5605 -1.5605 5.1144 5.1144 5.1346 5.1346 5.2090 5.2090 5.2382 5.2382 6.4573 6.4573 6.5928 6.5928 7.1010 7.1010 7.2903 7.2903 7.3423 7.3423 7.5081 7.5081 8.2947 8.2947 8.5263 8.5263 10.0421 10.0421 10.1765 10.1765 12.3903 12.3903 12.5047 12.5047 13.2162 13.2162 13.3452 13.3452 13.7656 13.7656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 11.5885 ev ! total energy = -363.24861762 Ry Harris-Foulkes estimate = -363.24861762 Ry estimated scf accuracy < 5.8E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -169.08797737 Ry hartree contribution = 106.67909245 Ry xc contribution = -59.48283883 Ry ewald contribution = -241.35689388 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file MoS2.save init_run : 1.63s CPU 1.72s WALL ( 1 calls) electrons : 51.20s CPU 52.17s WALL ( 1 calls) Called by init_run: wfcinit : 1.14s CPU 1.18s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 42.49s CPU 43.27s WALL ( 12 calls) sum_band : 7.56s CPU 7.69s WALL ( 12 calls) v_of_rho : 0.05s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.04s WALL ( 12 calls) newd : 1.10s CPU 1.14s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.11s CPU 0.14s WALL ( 775 calls) cegterg : 39.84s CPU 40.46s WALL ( 372 calls) Called by sum_band: sum_band:bec : 2.45s CPU 2.42s WALL ( 372 calls) addusdens : 0.61s CPU 0.62s WALL ( 12 calls) Called by *egterg: h_psi : 23.13s CPU 23.56s WALL ( 1634 calls) s_psi : 2.46s CPU 2.43s WALL ( 1634 calls) g_psi : 0.05s CPU 0.06s WALL ( 1231 calls) cdiaghg : 11.30s CPU 11.37s WALL ( 1572 calls) cegterg:over : 1.26s CPU 1.37s WALL ( 1231 calls) cegterg:upda : 1.14s CPU 1.20s WALL ( 1231 calls) cegterg:last : 0.36s CPU 0.40s WALL ( 372 calls) cdiaghg:chol : 0.69s CPU 0.67s WALL ( 1572 calls) cdiaghg:inve : 0.41s CPU 0.43s WALL ( 1572 calls) cdiaghg:para : 0.66s CPU 0.70s WALL ( 3144 calls) Called by h_psi: h_psi:vloc : 17.95s CPU 18.27s WALL ( 1634 calls) h_psi:vnl : 5.07s CPU 5.21s WALL ( 1634 calls) add_vuspsi : 2.70s CPU 2.85s WALL ( 1634 calls) General routines calbec : 3.09s CPU 3.17s WALL ( 2006 calls) fft : 0.06s CPU 0.09s WALL ( 366 calls) ffts : 0.03s CPU 0.01s WALL ( 96 calls) fftw : 19.96s CPU 20.36s WALL ( 289328 calls) interpolate : 0.04s CPU 0.04s WALL ( 96 calls) Parallel routines fft_scatter : 8.03s CPU 8.34s WALL ( 289790 calls) PWSCF : 56.19s CPU 59.14s WALL This run was terminated on: 20:54:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=