Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:36:12 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 Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 54 54 15 1601 1601 239 Max 56 56 16 1605 1605 242 Sum 1969 1969 559 57655 57655 8657 bravais-lattice index = 14 lattice parameter (alat) = 8.3301 a.u. unit-cell volume = 408.7304 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 30.00 number of Kohn-Sham states= 38 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 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)= 8.330108 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Zn read from file: /users/gautes/Pseudo/Zn.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 8d14e5a70806ad8c3d477ea097862760 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1201 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 Li 3.00 6.94100 Li( 1.00) Zn 12.00 65.40900 Zn( 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 =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 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 =( 0.5000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.5773503 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 1 0 ) ( 0.0000000 ) ( 0 1 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) f =( -0.2500000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.1443376 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.4082483 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 -1 1 ) ( 0.0000000 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.2500000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.4330127 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 57655 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.24 Mb ( 422, 38) NL pseudopotentials 0.31 Mb ( 211, 96) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1602) G-vector shells 0.00 Mb ( 425) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.98 Mb ( 422, 152) Each subspace H/S matrix 0.02 Mb ( 38, 38) Each matrix 0.11 Mb ( 96, 2, 38) 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 29.98394, renormalised to 30.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 3.6 secs per-process dynamical memory: 33.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 9.92E-06, avg # of iterations = 5.3 total cpu time spent up to now is 16.0 secs total energy = -326.43249222 Ry Harris-Foulkes estimate = -326.43278349 Ry estimated scf accuracy < 0.00412091 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-05, avg # of iterations = 2.0 total cpu time spent up to now is 21.3 secs total energy = -326.43252046 Ry Harris-Foulkes estimate = -326.43337765 Ry estimated scf accuracy < 0.00160379 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.35E-06, avg # of iterations = 2.0 total cpu time spent up to now is 26.2 secs total energy = -326.43299433 Ry Harris-Foulkes estimate = -326.43328102 Ry estimated scf accuracy < 0.00071981 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 2.0 total cpu time spent up to now is 30.9 secs total energy = -326.43313148 Ry Harris-Foulkes estimate = -326.43313065 Ry estimated scf accuracy < 0.00000176 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.85E-09, avg # of iterations = 4.0 total cpu time spent up to now is 36.3 secs total energy = -326.43313281 Ry Harris-Foulkes estimate = -326.43313294 Ry estimated scf accuracy < 0.00000029 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.54E-10, avg # of iterations = 2.0 total cpu time spent up to now is 40.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 7239 PWs) bands (ev): -39.8571 -39.8571 -39.8095 -39.8095 -1.3602 -1.3602 -1.1289 -1.1289 -1.1289 -1.1289 -1.0791 -1.0791 -1.0791 -1.0791 -0.8804 -0.8804 -0.6271 -0.6271 -0.6271 -0.6271 -0.4939 -0.4939 -0.4115 -0.4115 -0.4115 -0.4115 9.4655 9.4655 9.5768 9.5768 9.5768 9.5768 9.6271 9.6271 9.6936 9.6936 9.6936 9.6936 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 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 0.1750 ( 7234 PWs) bands (ev): -39.8553 -39.8553 -39.8113 -39.8113 -1.2133 -1.2133 -1.1423 -1.1423 -1.1157 -1.1157 -1.0748 -1.0748 -1.0621 -1.0621 -0.8485 -0.8485 -0.6276 -0.6276 -0.6189 -0.6189 -0.4861 -0.4861 -0.4115 -0.4115 -0.4064 -0.4064 6.9842 6.9842 8.6168 8.6168 8.6777 8.6777 10.1298 10.1298 10.7551 10.7551 10.8322 10.8322 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 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 0.3499 ( 7231 PWs) bands (ev): -39.8507 -39.8507 -39.8158 -39.8158 -1.1455 -1.1455 -1.1370 -1.1370 -1.0944 -1.0944 -1.0559 -1.0559 -0.9011 -0.9011 -0.8083 -0.8083 -0.5937 -0.5937 -0.5618 -0.5618 -0.4130 -0.4130 -0.4099 -0.4099 -0.2456 -0.2456 4.6206 4.6206 8.0734 8.0734 8.1433 8.1433 9.7446 9.7446 10.0322 10.0322 10.0589 10.0589 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 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 0.5249 ( 7228 PWs) bands (ev): -39.8459 -39.8459 -39.8205 -39.8205 -1.1260 -1.1260 -1.1177 -1.1177 -1.0985 -1.0985 -1.0772 -1.0772 -0.8400 -0.8400 -0.8308 -0.8308 -0.5664 -0.5664 -0.5070 -0.5070 -0.4282 -0.4282 -0.4169 -0.4169 0.5581 0.5581 2.8378 2.8378 7.8839 7.8839 7.9713 7.9713 9.3202 9.3202 9.3206 9.3206 9.5260 9.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 7234 PWs) bands (ev): -39.8553 -39.8553 -39.8113 -39.8113 -1.2133 -1.2133 -1.1423 -1.1423 -1.1157 -1.1157 -1.0748 -1.0748 -1.0621 -1.0621 -0.8485 -0.8485 -0.6276 -0.6276 -0.6189 -0.6189 -0.4861 -0.4861 -0.4115 -0.4115 -0.4064 -0.4064 6.9842 6.9842 8.6168 8.6168 8.6777 8.6777 10.1298 10.1298 10.7551 10.7551 10.8322 10.8322 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 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 0.1650 0.1166 ( 7219 PWs) bands (ev): -39.8547 -39.8547 -39.8119 -39.8119 -1.1653 -1.1653 -1.1510 -1.1510 -1.1189 -1.1189 -1.0798 -1.0798 -1.0302 -1.0302 -0.8398 -0.8398 -0.6480 -0.6480 -0.6036 -0.6036 -0.4871 -0.4871 -0.4292 -0.4292 -0.3781 -0.3781 7.5584 7.5584 7.5703 7.5703 7.9861 7.9861 9.4135 9.4135 10.5091 10.5091 12.0318 12.0318 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 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 0.1650 0.2916 ( 7229 PWs) bands (ev): -39.8509 -39.8509 -39.8156 -39.8156 -1.1625 -1.1625 -1.1253 -1.1253 -1.0886 -1.0886 -1.0574 -1.0574 -0.8664 -0.8664 -0.7958 -0.7958 -0.6308 -0.6308 -0.5593 -0.5593 -0.4441 -0.4441 -0.4301 -0.4301 -0.2614 -0.2614 5.4059 5.4059 6.9231 6.9231 7.4445 7.4445 9.4681 9.4681 10.4657 10.4657 11.7368 11.7375 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 7217 PWs) bands (ev): -39.8457 -39.8457 -39.8207 -39.8207 -1.1556 -1.1556 -1.1157 -1.1157 -1.0916 -1.0916 -1.0552 -1.0552 -0.8072 -0.8072 -0.8013 -0.8013 -0.5980 -0.5980 -0.5269 -0.5269 -0.4377 -0.4377 -0.3856 -0.3856 0.4155 0.4155 3.4381 3.4381 6.6854 6.6854 6.7907 6.7907 9.1837 9.1837 10.9887 10.9887 11.1499 11.1499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 7227 PWs) bands (ev): -39.8436 -39.8436 -39.8227 -39.8227 -1.1414 -1.1414 -1.1307 -1.1307 -1.0804 -1.0804 -1.0609 -1.0609 -0.8175 -0.8175 -0.7964 -0.7964 -0.5834 -0.5834 -0.5353 -0.5353 -0.4214 -0.4214 -0.3830 -0.3830 0.9054 0.9054 2.6501 2.6501 6.1754 6.1754 7.1576 7.1576 9.1977 9.1977 10.3825 10.3825 11.2988 11.2988 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 7227 PWs) bands (ev): -39.8475 -39.8475 -39.8189 -39.8189 -1.1551 -1.1551 -1.1258 -1.1258 -1.0865 -1.0865 -1.0559 -1.0559 -0.8254 -0.8254 -0.7971 -0.7971 -0.6114 -0.6114 -0.5304 -0.5304 -0.4328 -0.4328 -0.3837 -0.3837 0.1212 0.1212 4.0502 4.0502 6.0625 6.0625 8.0054 8.0054 9.4824 9.4824 10.2108 10.2108 11.7176 11.7176 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 0.9491 0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 7249 PWs) bands (ev): -39.8526 -39.8526 -39.8140 -39.8140 -1.1599 -1.1599 -1.1277 -1.1277 -1.0998 -1.0998 -1.0578 -1.0578 -0.9472 -0.9472 -0.8110 -0.8110 -0.6292 -0.6292 -0.5773 -0.5773 -0.4611 -0.4611 -0.3910 -0.3910 -0.3811 -0.3811 6.0337 6.0337 6.5592 6.5592 9.1573 9.1573 9.9176 9.9176 10.3196 10.3196 10.7183 10.7183 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 7231 PWs) bands (ev): -39.8507 -39.8507 -39.8158 -39.8158 -1.1455 -1.1455 -1.1370 -1.1370 -1.0944 -1.0944 -1.0559 -1.0559 -0.9011 -0.9011 -0.8083 -0.8083 -0.5937 -0.5937 -0.5618 -0.5618 -0.4130 -0.4130 -0.4099 -0.4099 -0.2456 -0.2456 4.6206 4.6206 8.0734 8.0734 8.1433 8.1433 9.7446 9.7446 10.0322 10.0322 10.0589 10.0589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 7229 PWs) bands (ev): -39.8509 -39.8509 -39.8156 -39.8156 -1.1625 -1.1625 -1.1253 -1.1253 -1.0886 -1.0886 -1.0574 -1.0574 -0.8664 -0.8664 -0.7958 -0.7958 -0.6308 -0.6308 -0.5593 -0.5593 -0.4441 -0.4441 -0.4301 -0.4301 -0.2614 -0.2614 5.4059 5.4059 6.9231 6.9231 7.4445 7.4445 9.4681 9.4681 10.4657 10.4657 11.7368 11.7371 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 7227 PWs) bands (ev): -39.8480 -39.8480 -39.8184 -39.8184 -1.1690 -1.1690 -1.1194 -1.1194 -1.0864 -1.0864 -1.0461 -1.0461 -0.7686 -0.7686 -0.7635 -0.7635 -0.6174 -0.6174 -0.5588 -0.5588 -0.4547 -0.4547 -0.4421 -0.4421 -0.0123 -0.0123 5.4976 5.4976 6.1161 6.1161 6.1200 6.1200 8.9849 8.9849 9.2845 9.2845 13.4543 13.4545 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 0.2659 0.2659 0.2142 0.2142 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 7204 PWs) bands (ev): -39.8430 -39.8430 -39.8233 -39.8233 -1.1653 -1.1653 -1.1144 -1.1144 -1.0918 -1.0918 -1.0428 -1.0428 -0.7607 -0.7607 -0.7336 -0.7336 -0.6154 -0.6154 -0.5564 -0.5564 -0.4347 -0.4347 -0.3850 -0.3850 0.6303 0.6303 3.9395 3.9395 5.3874 5.3874 5.8207 5.8207 8.9286 8.9286 9.8829 9.8829 13.2488 13.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 7202 PWs) bands (ev): -39.8392 -39.8392 -39.8270 -39.8270 -1.1665 -1.1665 -1.1244 -1.1244 -1.0822 -1.0822 -1.0338 -1.0338 -0.7731 -0.7731 -0.7253 -0.7253 -0.6219 -0.6219 -0.5812 -0.5812 -0.4110 -0.4110 -0.3439 -0.3439 1.3927 1.3927 2.7950 2.7950 4.6620 4.6620 6.0691 6.0691 8.9216 8.9216 11.6478 11.6478 12.5987 12.5987 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 0.9198 0.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 7198 PWs) bands (ev): -39.8424 -39.8424 -39.8239 -39.8239 -1.1540 -1.1540 -1.1463 -1.1463 -1.0644 -1.0644 -1.0454 -1.0454 -0.7882 -0.7882 -0.7507 -0.7507 -0.6258 -0.6258 -0.5661 -0.5661 -0.4051 -0.4051 -0.3534 -0.3534 0.8426 0.8426 3.4861 3.4861 4.5743 4.5743 6.8371 6.8371 9.1294 9.1294 12.2173 12.2173 12.3274 12.3274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 7227 PWs) bands (ev): -39.8475 -39.8475 -39.8189 -39.8189 -1.1551 -1.1551 -1.1258 -1.1258 -1.0865 -1.0865 -1.0559 -1.0559 -0.8254 -0.8254 -0.7971 -0.7971 -0.6114 -0.6114 -0.5304 -0.5304 -0.4328 -0.4328 -0.3837 -0.3837 0.1212 0.1212 4.0502 4.0502 6.0625 6.0625 8.0054 8.0054 9.4824 9.4824 10.2108 10.2108 11.7176 11.7176 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 0.9491 0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 7228 PWs) bands (ev): -39.8459 -39.8459 -39.8205 -39.8205 -1.1260 -1.1260 -1.1177 -1.1177 -1.0985 -1.0985 -1.0772 -1.0772 -0.8400 -0.8400 -0.8308 -0.8308 -0.5664 -0.5664 -0.5070 -0.5070 -0.4282 -0.4282 -0.4169 -0.4169 0.5581 0.5581 2.8378 2.8378 7.8839 7.8839 7.9713 7.9713 9.3202 9.3202 9.3206 9.3206 9.5260 9.5260 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 7217 PWs) bands (ev): -39.8457 -39.8457 -39.8207 -39.8207 -1.1556 -1.1556 -1.1157 -1.1157 -1.0916 -1.0916 -1.0552 -1.0552 -0.8072 -0.8072 -0.8013 -0.8013 -0.5980 -0.5980 -0.5269 -0.5269 -0.4377 -0.4377 -0.3856 -0.3856 0.4155 0.4155 3.4381 3.4381 6.6854 6.6854 6.7907 6.7907 9.1837 9.1837 10.9887 10.9887 11.1499 11.1499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 7204 PWs) bands (ev): -39.8430 -39.8430 -39.8233 -39.8233 -1.1653 -1.1653 -1.1144 -1.1144 -1.0918 -1.0918 -1.0428 -1.0428 -0.7607 -0.7607 -0.7336 -0.7336 -0.6154 -0.6154 -0.5564 -0.5564 -0.4347 -0.4347 -0.3850 -0.3850 0.6303 0.6303 3.9395 3.9395 5.3874 5.3874 5.8207 5.8207 8.9286 8.9286 9.8829 9.8829 13.2488 13.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 7195 PWs) bands (ev): -39.8384 -39.8384 -39.8278 -39.8278 -1.1402 -1.1402 -1.1105 -1.1105 -1.0977 -1.0977 -1.0737 -1.0737 -0.7239 -0.7239 -0.7011 -0.7011 -0.5982 -0.5982 -0.5960 -0.5960 -0.4065 -0.4065 -0.3931 -0.3931 1.2483 1.2483 3.1343 3.1343 5.3482 5.3482 5.3496 5.3496 8.7302 8.7302 8.7870 8.7870 15.1635 15.1638 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 7196 PWs) bands (ev): -39.8343 -39.8343 -39.8319 -39.8319 -1.1532 -1.1532 -1.1119 -1.1119 -1.0951 -1.0951 -1.0565 -1.0565 -0.7286 -0.7286 -0.6831 -0.6831 -0.6408 -0.6408 -0.5929 -0.5929 -0.4064 -0.4064 -0.3550 -0.3550 2.0502 2.0502 2.2649 2.2649 4.7313 4.7313 5.4356 5.4356 8.7545 8.7545 9.6842 9.6842 15.1547 15.1547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 7202 PWs) bands (ev): -39.8392 -39.8392 -39.8270 -39.8270 -1.1665 -1.1665 -1.1244 -1.1244 -1.0822 -1.0822 -1.0338 -1.0338 -0.7731 -0.7731 -0.7253 -0.7253 -0.6219 -0.6219 -0.5812 -0.5812 -0.4110 -0.4110 -0.3439 -0.3439 1.3927 1.3927 2.7950 2.7950 4.6620 4.6620 6.0691 6.0691 8.9216 8.9216 11.6478 11.6478 12.5987 12.5987 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 0.9198 0.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 7227 PWs) bands (ev): -39.8436 -39.8436 -39.8227 -39.8227 -1.1414 -1.1414 -1.1307 -1.1307 -1.0804 -1.0804 -1.0609 -1.0609 -0.8175 -0.8175 -0.7964 -0.7964 -0.5834 -0.5834 -0.5353 -0.5353 -0.4214 -0.4214 -0.3830 -0.3830 0.9054 0.9054 2.6501 2.6501 6.1754 6.1754 7.1576 7.1576 9.1977 9.1977 10.3825 10.3825 11.2988 11.2988 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 7229 PWs) bands (ev): -39.8509 -39.8509 -39.8156 -39.8156 -1.1625 -1.1625 -1.1253 -1.1253 -1.0886 -1.0886 -1.0574 -1.0574 -0.8664 -0.8664 -0.7958 -0.7958 -0.6308 -0.6308 -0.5593 -0.5593 -0.4441 -0.4441 -0.4301 -0.4301 -0.2614 -0.2614 5.4059 5.4059 6.9231 6.9231 7.4445 7.4445 9.4681 9.4681 10.4657 10.4657 11.7367 11.7373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 7249 PWs) bands (ev): -39.8526 -39.8526 -39.8140 -39.8140 -1.1599 -1.1599 -1.1277 -1.1277 -1.0998 -1.0998 -1.0578 -1.0578 -0.9472 -0.9472 -0.8110 -0.8110 -0.6292 -0.6292 -0.5773 -0.5773 -0.4611 -0.4611 -0.3910 -0.3910 -0.3811 -0.3811 6.0337 6.0337 6.5592 6.5592 9.1573 9.1573 9.9176 9.9176 10.3196 10.3196 10.7183 10.7183 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 0.9936 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 7223 PWs) bands (ev): -39.8465 -39.8465 -39.8198 -39.8198 -1.1656 -1.1656 -1.1255 -1.1255 -1.0816 -1.0816 -1.0458 -1.0458 -0.7912 -0.7912 -0.7680 -0.7680 -0.6278 -0.6278 -0.5383 -0.5383 -0.4363 -0.4363 -0.3904 -0.3904 0.1857 0.1857 4.5541 4.5541 5.4206 5.4206 6.7783 6.7783 10.0296 10.0296 10.1815 10.1815 11.3811 11.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 7217 PWs) bands (ev): -39.8415 -39.8415 -39.8247 -39.8247 -1.1608 -1.1608 -1.1383 -1.1383 -1.0700 -1.0700 -1.0376 -1.0376 -0.7913 -0.7913 -0.7426 -0.7426 -0.6172 -0.6172 -0.5672 -0.5672 -0.4121 -0.4121 -0.3550 -0.3550 1.0061 1.0061 3.1102 3.1102 5.0791 5.0791 6.1043 6.1043 9.8750 9.8750 10.7538 10.7538 12.1978 12.1978 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 0.4631 0.4631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 7217 PWs) bands (ev): -39.8457 -39.8457 -39.8207 -39.8207 -1.1556 -1.1556 -1.1157 -1.1157 -1.0916 -1.0916 -1.0552 -1.0552 -0.8072 -0.8072 -0.8013 -0.8013 -0.5980 -0.5980 -0.5269 -0.5269 -0.4377 -0.4377 -0.3856 -0.3856 0.4155 0.4155 3.4381 3.4381 6.6854 6.6854 6.7907 6.7907 9.1837 9.1837 10.9887 10.9887 11.1499 11.1499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 7227 PWs) bands (ev): -39.8475 -39.8475 -39.8189 -39.8189 -1.1551 -1.1551 -1.1258 -1.1258 -1.0865 -1.0865 -1.0559 -1.0559 -0.8254 -0.8254 -0.7971 -0.7971 -0.6114 -0.6114 -0.5304 -0.5304 -0.4328 -0.4328 -0.3837 -0.3837 0.1212 0.1212 4.0502 4.0502 6.0625 6.0625 8.0054 8.0054 9.4824 9.4824 10.2108 10.2108 11.7176 11.7176 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 0.9491 0.9491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 7223 PWs) bands (ev): -39.8465 -39.8465 -39.8198 -39.8198 -1.1656 -1.1656 -1.1255 -1.1255 -1.0816 -1.0816 -1.0458 -1.0458 -0.7912 -0.7912 -0.7680 -0.7680 -0.6278 -0.6278 -0.5383 -0.5383 -0.4363 -0.4363 -0.3904 -0.3904 0.1857 0.1857 4.5541 4.5541 5.4206 5.4206 6.7783 6.7783 10.0296 10.0296 10.1815 10.1815 11.3811 11.3811 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 7204 PWs) bands (ev): -39.8430 -39.8430 -39.8233 -39.8233 -1.1653 -1.1653 -1.1144 -1.1144 -1.0918 -1.0918 -1.0428 -1.0428 -0.7607 -0.7607 -0.7336 -0.7336 -0.6154 -0.6154 -0.5564 -0.5564 -0.4347 -0.4347 -0.3850 -0.3850 0.6303 0.6303 3.9395 3.9395 5.3874 5.3874 5.8207 5.8207 8.9286 8.9286 9.8829 9.8829 13.2488 13.2488 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 7202 PWs) bands (ev): -39.8379 -39.8379 -39.8284 -39.8284 -1.1633 -1.1633 -1.1332 -1.1332 -1.0724 -1.0724 -1.0390 -1.0390 -0.7553 -0.7553 -0.6936 -0.6936 -0.6337 -0.6337 -0.5919 -0.5919 -0.4083 -0.4083 -0.3509 -0.3509 1.4134 1.4134 3.0231 3.0231 4.8600 4.8600 5.1749 5.1749 9.7509 9.7509 9.8121 9.8121 12.9671 12.9671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 7204 PWs) bands (ev): -39.8364 -39.8364 -39.8298 -39.8298 -1.1713 -1.1713 -1.1401 -1.1401 -1.0649 -1.0649 -1.0225 -1.0225 -0.7706 -0.7706 -0.6863 -0.6863 -0.6398 -0.6398 -0.6097 -0.6097 -0.3996 -0.3996 -0.3315 -0.3315 1.7839 1.7839 2.6437 2.6437 4.3916 4.3916 5.3207 5.3207 9.8916 9.8916 11.4161 11.4161 12.5742 12.5743 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 7217 PWs) bands (ev): -39.8415 -39.8415 -39.8247 -39.8247 -1.1608 -1.1608 -1.1383 -1.1383 -1.0700 -1.0700 -1.0376 -1.0376 -0.7913 -0.7913 -0.7426 -0.7426 -0.6172 -0.6172 -0.5672 -0.5672 -0.4121 -0.4121 -0.3550 -0.3550 1.0061 1.0061 3.1102 3.1102 5.0791 5.0791 6.1043 6.1043 9.8750 9.8750 10.7538 10.7538 12.1978 12.1978 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 0.4631 0.4631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 7227 PWs) bands (ev): -39.8436 -39.8436 -39.8227 -39.8227 -1.1414 -1.1414 -1.1307 -1.1307 -1.0804 -1.0804 -1.0609 -1.0609 -0.8175 -0.8175 -0.7964 -0.7964 -0.5834 -0.5834 -0.5353 -0.5353 -0.4214 -0.4214 -0.3830 -0.3830 0.9054 0.9054 2.6501 2.6501 6.1754 6.1754 7.1576 7.1576 9.1977 9.1977 10.3825 10.3825 11.2988 11.2988 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 0.0046 0.0046 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 7217 PWs) bands (ev): -39.8415 -39.8415 -39.8247 -39.8247 -1.1608 -1.1608 -1.1383 -1.1383 -1.0700 -1.0700 -1.0376 -1.0376 -0.7913 -0.7913 -0.7426 -0.7426 -0.6172 -0.6172 -0.5672 -0.5672 -0.4121 -0.4121 -0.3550 -0.3550 1.0061 1.0061 3.1102 3.1102 5.0791 5.0791 6.1043 6.1043 9.8750 9.8750 10.7538 10.7538 12.1978 12.1978 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 0.4631 0.4631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 7202 PWs) bands (ev): -39.8379 -39.8379 -39.8284 -39.8284 -1.1633 -1.1633 -1.1332 -1.1332 -1.0724 -1.0724 -1.0390 -1.0390 -0.7553 -0.7553 -0.6936 -0.6936 -0.6337 -0.6337 -0.5919 -0.5919 -0.4083 -0.4083 -0.3509 -0.3509 1.4134 1.4134 3.0231 3.0231 4.8600 4.8600 5.1749 5.1749 9.7509 9.7509 9.8121 9.8121 12.9671 12.9671 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 7196 PWs) bands (ev): -39.8343 -39.8343 -39.8319 -39.8319 -1.1532 -1.1532 -1.1119 -1.1119 -1.0951 -1.0951 -1.0565 -1.0565 -0.7286 -0.7286 -0.6831 -0.6831 -0.6408 -0.6408 -0.5929 -0.5929 -0.4064 -0.4064 -0.3550 -0.3550 2.0502 2.0502 2.2649 2.2649 4.7313 4.7313 5.4356 5.4356 8.7545 8.7545 9.6842 9.6842 15.1547 15.1547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 7202 PWs) bands (ev): -39.8392 -39.8392 -39.8270 -39.8270 -1.1665 -1.1665 -1.1244 -1.1244 -1.0822 -1.0822 -1.0338 -1.0338 -0.7731 -0.7731 -0.7253 -0.7253 -0.6219 -0.6219 -0.5812 -0.5812 -0.4110 -0.4110 -0.3439 -0.3439 1.3927 1.3927 2.7950 2.7950 4.6620 4.6620 6.0691 6.0691 8.9216 8.9216 11.6478 11.6478 12.5987 12.5987 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 0.9198 0.9198 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 7217 PWs) bands (ev): -39.8415 -39.8415 -39.8247 -39.8247 -1.1608 -1.1608 -1.1383 -1.1383 -1.0700 -1.0700 -1.0376 -1.0376 -0.7913 -0.7913 -0.7426 -0.7426 -0.6172 -0.6172 -0.5672 -0.5672 -0.4121 -0.4121 -0.3550 -0.3550 1.0061 1.0061 3.1102 3.1102 5.0791 5.0791 6.1043 6.1043 9.8750 9.8750 10.7538 10.7538 12.1978 12.1978 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 0.4631 0.4631 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 7198 PWs) bands (ev): -39.8424 -39.8424 -39.8239 -39.8239 -1.1540 -1.1540 -1.1463 -1.1463 -1.0644 -1.0644 -1.0454 -1.0454 -0.7882 -0.7882 -0.7507 -0.7507 -0.6258 -0.6258 -0.5661 -0.5661 -0.4051 -0.4051 -0.3534 -0.3534 0.8426 0.8426 3.4861 3.4861 4.5743 4.5743 6.8371 6.8371 9.1294 9.1294 12.2173 12.2174 12.3274 12.3274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 7204 PWs) bands (ev): -39.8364 -39.8364 -39.8298 -39.8298 -1.1713 -1.1713 -1.1401 -1.1401 -1.0649 -1.0649 -1.0225 -1.0225 -0.7706 -0.7706 -0.6863 -0.6863 -0.6398 -0.6398 -0.6097 -0.6097 -0.3996 -0.3996 -0.3315 -0.3315 1.7839 1.7839 2.6437 2.6437 4.3916 4.3916 5.3207 5.3207 9.8916 9.8916 11.4161 11.4161 12.5742 12.5742 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.1023 ev ! total energy = -326.43313285 Ry Harris-Foulkes estimate = -326.43313285 Ry estimated scf accuracy < 1.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -180.54932022 Ry hartree contribution = 118.72950786 Ry xc contribution = -101.56797692 Ry ewald contribution = -163.04503785 Ry smearing contrib. (-TS) = -0.00030573 Ry convergence has been achieved in 6 iterations Writing output data file LiZn.save init_run : 2.17s CPU 2.25s WALL ( 1 calls) electrons : 36.49s CPU 37.01s WALL ( 1 calls) Called by init_run: wfcinit : 1.99s CPU 2.04s WALL ( 1 calls) potinit : 0.02s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 31.19s CPU 31.64s WALL ( 7 calls) sum_band : 5.03s CPU 5.06s WALL ( 7 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 7 calls) v_h : 0.00s CPU 0.00s WALL ( 7 calls) v_xc : 0.03s CPU 0.03s WALL ( 7 calls) newd : 0.26s CPU 0.27s WALL ( 7 calls) mix_rho : 0.01s CPU 0.01s WALL ( 7 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.09s WALL ( 660 calls) cegterg : 29.69s CPU 30.02s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.62s CPU 0.67s WALL ( 308 calls) addusdens : 0.15s CPU 0.15s WALL ( 7 calls) Called by *egterg: h_psi : 23.69s CPU 23.94s WALL ( 1248 calls) s_psi : 0.85s CPU 0.85s WALL ( 1248 calls) g_psi : 0.05s CPU 0.05s WALL ( 896 calls) cdiaghg : 4.57s CPU 4.47s WALL ( 1160 calls) cegterg:over : 0.69s CPU 0.80s WALL ( 896 calls) cegterg:upda : 0.64s CPU 0.74s WALL ( 896 calls) cegterg:last : 0.21s CPU 0.25s WALL ( 317 calls) cdiaghg:chol : 0.29s CPU 0.28s WALL ( 1160 calls) cdiaghg:inve : 0.11s CPU 0.12s WALL ( 1160 calls) cdiaghg:para : 0.30s CPU 0.27s WALL ( 2320 calls) Called by h_psi: h_psi:vloc : 22.00s CPU 22.20s WALL ( 1248 calls) h_psi:vnl : 1.64s CPU 1.68s WALL ( 1248 calls) add_vuspsi : 0.81s CPU 0.83s WALL ( 1248 calls) General routines calbec : 1.04s CPU 1.07s WALL ( 1556 calls) fft : 0.02s CPU 0.04s WALL ( 135 calls) fftw : 24.62s CPU 24.76s WALL ( 160152 calls) Parallel routines fft_scatter : 7.96s CPU 8.05s WALL ( 160287 calls) PWSCF : 41.96s CPU 43.85s WALL This run was terminated on: 20:36:56 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=