Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 8:51 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 36 10 886 886 137 Max 38 38 11 889 889 143 Sum 1333 1333 379 31951 31951 5029 bravais-lattice index = 14 lattice parameter (alat) = 7.7595 a.u. unit-cell volume = 330.3635 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 3 number of electrons = 50.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.759534 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 Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 PseudoPot. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Co 17.00 58.93320 Co( 1.00) Ti 12.00 47.86700 Ti( 1.00) 12 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( 1 -1 0 ) ( 1 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) ( 1 -1 0 ) ( 0 -1 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( -1 1 0 ) ( 0 1 0 ) ( 0 1 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 8) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 1 -1 0 ) ( 1 0 0 ) ( 1 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) ( -1 1 0 ) ( 0 1 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 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: 31951 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.21 Mb ( 234, 60) NL pseudopotentials 0.21 Mb ( 117, 116) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 887) G-vector shells 0.00 Mb ( 274) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.86 Mb ( 234, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.21 Mb ( 116, 2, 60) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 49.88678, renormalised to 50.00000 Starting wfc are 48 randomized atomic wfcs + 12 random wfc total cpu time spent up to now is 2.6 secs per-process dynamical memory: 32.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.5 total cpu time spent up to now is 12.7 secs total energy = -688.94628109 Ry Harris-Foulkes estimate = -689.61157771 Ry estimated scf accuracy < 0.85673374 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.3 total cpu time spent up to now is 19.7 secs total energy = -688.40791630 Ry Harris-Foulkes estimate = -690.20303472 Ry estimated scf accuracy < 6.29307498 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.8 total cpu time spent up to now is 26.7 secs total energy = -688.74718643 Ry Harris-Foulkes estimate = -689.63944161 Ry estimated scf accuracy < 6.65139005 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 3.7 total cpu time spent up to now is 32.5 secs total energy = -689.36156838 Ry Harris-Foulkes estimate = -689.39127877 Ry estimated scf accuracy < 0.19964739 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.99E-04, avg # of iterations = 1.2 total cpu time spent up to now is 36.7 secs total energy = -689.35753998 Ry Harris-Foulkes estimate = -689.36876023 Ry estimated scf accuracy < 0.09880838 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.98E-04, avg # of iterations = 2.1 total cpu time spent up to now is 41.3 secs total energy = -689.36127776 Ry Harris-Foulkes estimate = -689.36171851 Ry estimated scf accuracy < 0.01910956 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.82E-05, avg # of iterations = 2.7 total cpu time spent up to now is 46.2 secs total energy = -689.36094115 Ry Harris-Foulkes estimate = -689.36173066 Ry estimated scf accuracy < 0.01342717 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.69E-05, avg # of iterations = 1.3 total cpu time spent up to now is 50.5 secs total energy = -689.36043429 Ry Harris-Foulkes estimate = -689.36151216 Ry estimated scf accuracy < 0.00519763 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.04E-05, avg # of iterations = 2.5 total cpu time spent up to now is 55.3 secs total energy = -689.36080035 Ry Harris-Foulkes estimate = -689.36094292 Ry estimated scf accuracy < 0.00091889 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.84E-06, avg # of iterations = 2.3 total cpu time spent up to now is 60.0 secs total energy = -689.36074047 Ry Harris-Foulkes estimate = -689.36083226 Ry estimated scf accuracy < 0.00040231 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.05E-07, avg # of iterations = 2.1 total cpu time spent up to now is 64.5 secs total energy = -689.36075757 Ry Harris-Foulkes estimate = -689.36076763 Ry estimated scf accuracy < 0.00009296 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-07, avg # of iterations = 1.2 total cpu time spent up to now is 68.7 secs total energy = -689.36074946 Ry Harris-Foulkes estimate = -689.36075965 Ry estimated scf accuracy < 0.00005717 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.14E-07, avg # of iterations = 2.4 total cpu time spent up to now is 73.3 secs total energy = -689.36074770 Ry Harris-Foulkes estimate = -689.36075228 Ry estimated scf accuracy < 0.00002109 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-08, avg # of iterations = 2.5 total cpu time spent up to now is 77.9 secs total energy = -689.36074783 Ry Harris-Foulkes estimate = -689.36074916 Ry estimated scf accuracy < 0.00000389 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 83.3 secs total energy = -689.36074850 Ry Harris-Foulkes estimate = -689.36074850 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.02E-11, avg # of iterations = 3.1 total cpu time spent up to now is 89.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4015 PWs) bands (ev): -74.7817 -74.7817 -74.7726 -74.7726 -40.4950 -40.4950 -40.4661 -40.4661 -40.1268 -40.1268 -38.7659 -38.7659 -38.7659 -38.7659 -38.7330 -38.7330 -38.7330 -38.7330 -16.8572 -16.8572 -16.2052 -16.2052 -16.2052 -16.2052 5.2989 5.2989 13.1345 13.1345 13.1731 13.1731 13.1731 13.1731 13.5039 13.5039 13.5039 13.5039 15.3130 15.3130 15.3130 15.3130 15.3404 15.3404 16.6707 16.6707 16.6707 16.6707 16.6829 16.6829 16.6829 16.6829 16.6994 16.6994 18.7157 18.7157 18.7157 18.7157 19.9151 19.9151 20.2533 20.2533 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 k = 0.0000 0.0000 0.1750 ( 3972 PWs) bands (ev): -74.7807 -74.7807 -74.7713 -74.7713 -40.4933 -40.4933 -40.4703 -40.4703 -40.1252 -40.1252 -38.7641 -38.7641 -38.7640 -38.7640 -38.7344 -38.7344 -38.7330 -38.7330 -16.8583 -16.8583 -16.2079 -16.2079 -16.2052 -16.2052 5.5484 5.5484 12.8137 12.8137 12.9593 12.9593 12.9796 12.9796 13.8395 13.8395 13.8408 13.8408 15.2278 15.2278 15.2285 15.2285 15.2408 15.2408 16.0689 16.0689 16.2083 16.2083 16.2105 16.2105 17.1156 17.1156 17.1280 17.1280 18.5577 18.5577 18.5636 18.5636 19.4401 19.4401 20.6885 20.6885 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 0.8144 0.8144 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 3981 PWs) bands (ev): -74.7788 -74.7788 -74.7738 -74.7738 -40.4923 -40.4923 -40.4781 -40.4781 -40.1218 -40.1218 -38.7597 -38.7597 -38.7594 -38.7594 -38.7391 -38.7391 -38.7343 -38.7343 -16.8609 -16.8609 -16.2140 -16.2140 -16.2053 -16.2053 6.2234 6.2234 11.8121 11.8121 12.8144 12.8144 12.8386 12.8386 14.3091 14.3091 14.3108 14.3108 14.6919 14.6919 15.0465 15.0465 15.0617 15.0617 15.7344 15.7344 15.7979 15.7979 15.8327 15.8327 17.3471 17.3471 17.3614 17.3614 18.5040 18.5040 18.5168 18.5168 19.4404 19.4404 20.5673 20.5673 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 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 0.5249 ( 3981 PWs) bands (ev): -74.7768 -74.7768 -74.7756 -74.7756 -40.4948 -40.4948 -40.4808 -40.4808 -40.1194 -40.1194 -38.7532 -38.7532 -38.7522 -38.7522 -38.7457 -38.7457 -38.7388 -38.7388 -16.8630 -16.8630 -16.2188 -16.2188 -16.2053 -16.2053 7.0009 7.0009 10.6607 10.6607 12.7783 12.7783 12.8047 12.8047 14.5750 14.5750 14.6242 14.6242 14.6904 14.6904 14.9282 14.9282 14.9783 14.9783 15.4583 15.4583 15.5141 15.5141 15.6399 15.6399 17.3693 17.3693 17.3931 17.3931 18.7158 18.7158 18.7175 18.7175 18.9145 18.9145 19.9574 19.9574 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 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 0.1650-0.0583 ( 3972 PWs) bands (ev): -74.7807 -74.7807 -74.7713 -74.7713 -40.4933 -40.4933 -40.4703 -40.4703 -40.1252 -40.1252 -38.7641 -38.7641 -38.7640 -38.7640 -38.7344 -38.7344 -38.7330 -38.7330 -16.8583 -16.8583 -16.2079 -16.2079 -16.2052 -16.2052 5.5484 5.5484 12.8137 12.8137 12.9593 12.9593 12.9796 12.9796 13.8395 13.8395 13.8408 13.8408 15.2278 15.2278 15.2285 15.2285 15.2408 15.2408 16.0689 16.0689 16.2083 16.2083 16.2105 16.2105 17.1156 17.1156 17.1280 17.1280 18.5577 18.5577 18.5636 18.5636 19.4401 19.4401 20.6885 20.6885 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 0.8144 0.8144 0.6387 0.6387 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 3959 PWs) bands (ev): -74.7799 -74.7799 -74.7714 -74.7714 -40.4928 -40.4928 -40.4716 -40.4716 -40.1246 -40.1246 -38.7664 -38.7664 -38.7609 -38.7609 -38.7355 -38.7355 -38.7319 -38.7319 -16.8587 -16.8587 -16.2082 -16.2082 -16.2059 -16.2059 5.6276 5.6276 12.3426 12.3426 13.2687 13.2687 13.2958 13.2958 13.6619 13.6619 13.9233 13.9233 14.8852 14.8852 15.3683 15.3683 15.3859 15.3859 16.0824 16.0824 16.2123 16.2123 16.2385 16.2385 16.6822 16.6822 17.2880 17.2880 18.3019 18.3019 18.5445 18.5445 19.3361 19.3361 20.7158 20.7158 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 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 ( 3978 PWs) bands (ev): -74.7794 -74.7794 -74.7731 -74.7731 -40.4916 -40.4916 -40.4788 -40.4788 -40.1218 -40.1218 -38.7656 -38.7656 -38.7555 -38.7555 -38.7392 -38.7392 -38.7322 -38.7322 -16.8608 -16.8608 -16.2127 -16.2127 -16.2063 -16.2063 6.1483 6.1483 11.7844 11.7844 13.0500 13.0500 13.2041 13.2041 14.0623 14.0623 14.2675 14.2675 14.4376 14.4376 15.2030 15.2030 15.3400 15.3400 15.6962 15.6962 15.7762 15.7762 16.0190 16.0190 16.8715 16.8715 17.5503 17.5503 18.1369 18.1369 18.4043 18.4043 19.4668 19.4668 20.2911 20.2911 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 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 ( 3993 PWs) bands (ev): -74.7780 -74.7780 -74.7752 -74.7752 -40.4947 -40.4947 -40.4815 -40.4815 -40.1192 -40.1192 -38.7610 -38.7610 -38.7494 -38.7494 -38.7443 -38.7443 -38.7355 -38.7355 -16.8630 -16.8630 -16.2175 -16.2175 -16.2068 -16.2068 6.8904 6.8904 11.0517 11.0517 12.5771 12.5771 13.0550 13.0550 14.3393 14.3393 14.4284 14.4284 14.6454 14.6454 15.0181 15.0181 15.2109 15.2109 15.4204 15.4204 15.4916 15.4916 15.8816 15.8816 17.1368 17.1368 17.4372 17.4372 18.3299 18.3299 18.5318 18.5318 19.0971 19.0971 19.8154 19.8154 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 0.4814 0.4814 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 ( 3991 PWs) bands (ev): -74.7766 -74.7766 -74.7765 -74.7765 -40.4969 -40.4969 -40.4810 -40.4810 -40.1184 -40.1184 -38.7567 -38.7567 -38.7503 -38.7503 -38.7438 -38.7438 -38.7386 -38.7386 -16.8637 -16.8637 -16.2188 -16.2188 -16.2070 -16.2070 7.2092 7.2092 10.6952 10.6952 12.5249 12.5249 12.8754 12.8754 14.3734 14.3734 14.5862 14.5862 14.7283 14.7283 15.0542 15.0542 15.2329 15.2329 15.3372 15.3372 15.4209 15.4209 15.6673 15.6673 17.2137 17.2137 17.3994 17.3994 18.4637 18.4637 18.6754 18.6754 18.7319 18.7319 19.9896 19.9896 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 3998 PWs) bands (ev): -74.7785 -74.7785 -74.7751 -74.7751 -40.4938 -40.4938 -40.4807 -40.4807 -40.1200 -40.1200 -38.7612 -38.7612 -38.7521 -38.7521 -38.7436 -38.7436 -38.7343 -38.7343 -16.8623 -16.8623 -16.2160 -16.2160 -16.2067 -16.2067 6.6489 6.6489 11.3963 11.3963 12.7247 12.7247 12.8285 12.8285 14.1797 14.1797 14.5883 14.5883 14.6622 14.6622 14.7942 14.7942 15.3486 15.3486 15.3970 15.3970 15.6523 15.6523 15.8394 15.8394 16.9943 16.9943 17.7118 17.7118 18.3757 18.3757 18.4810 18.4810 19.3906 19.3906 20.1862 20.1862 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 3989 PWs) bands (ev): -74.7802 -74.7802 -74.7729 -74.7729 -40.4923 -40.4923 -40.4759 -40.4759 -40.1230 -40.1230 -38.7644 -38.7644 -38.7590 -38.7590 -38.7378 -38.7378 -38.7327 -38.7327 -16.8599 -16.8599 -16.2112 -16.2112 -16.2059 -16.2059 5.9362 5.9362 12.2085 12.2085 12.7353 12.7353 13.2670 13.2670 13.8808 13.8808 14.2537 14.2537 14.7677 14.7677 14.9814 14.9814 15.3854 15.3854 15.8287 15.8287 15.9169 15.9169 15.9591 15.9591 16.8339 16.8339 17.7426 17.7426 18.2313 18.2313 18.5249 18.5249 19.6107 19.6107 20.5951 20.5951 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 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 ( 3981 PWs) bands (ev): -74.7788 -74.7788 -74.7738 -74.7738 -40.4923 -40.4923 -40.4781 -40.4781 -40.1218 -40.1218 -38.7597 -38.7597 -38.7594 -38.7594 -38.7391 -38.7391 -38.7343 -38.7343 -16.8609 -16.8609 -16.2140 -16.2140 -16.2053 -16.2053 6.2234 6.2234 11.8121 11.8121 12.8144 12.8144 12.8386 12.8386 14.3091 14.3091 14.3108 14.3108 14.6919 14.6919 15.0465 15.0465 15.0617 15.0617 15.7344 15.7344 15.7979 15.7979 15.8327 15.8327 17.3471 17.3471 17.3614 17.3614 18.5040 18.5040 18.5168 18.5168 19.4404 19.4404 20.5673 20.5673 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 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 0.3299 0.0583 ( 3978 PWs) bands (ev): -74.7794 -74.7794 -74.7731 -74.7731 -40.4916 -40.4916 -40.4788 -40.4788 -40.1218 -40.1218 -38.7656 -38.7656 -38.7555 -38.7555 -38.7392 -38.7392 -38.7322 -38.7322 -16.8608 -16.8608 -16.2127 -16.2127 -16.2063 -16.2063 6.1483 6.1483 11.7844 11.7844 13.0500 13.0500 13.2041 13.2041 14.0623 14.0623 14.2675 14.2675 14.4376 14.4376 15.2030 15.2030 15.3400 15.3400 15.6962 15.6962 15.7762 15.7762 16.0190 16.0190 16.8715 16.8715 17.5503 17.5503 18.1369 18.1369 18.4043 18.4043 19.4668 19.4668 20.2911 20.2911 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 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 ( 3996 PWs) bands (ev): -74.7790 -74.7790 -74.7746 -74.7746 -40.4897 -40.4897 -40.4848 -40.4848 -40.1199 -40.1199 -38.7691 -38.7691 -38.7505 -38.7505 -38.7413 -38.7413 -38.7304 -38.7304 -16.8621 -16.8621 -16.2148 -16.2148 -16.2074 -16.2074 6.4596 6.4596 11.3290 11.3290 13.5761 13.5761 13.6106 13.6106 13.8830 13.8830 14.0688 14.0688 14.2160 14.2160 15.3922 15.3922 15.4094 15.4094 15.6126 15.6126 15.6694 15.6694 16.0540 16.0540 16.6625 16.6625 17.4632 17.4632 17.5919 17.5919 18.1004 18.1004 19.2508 19.2508 20.0332 20.0332 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 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 0.4082 ( 4001 PWs) bands (ev): -74.7782 -74.7782 -74.7755 -74.7755 -40.4944 -40.4944 -40.4847 -40.4847 -40.1177 -40.1177 -38.7680 -38.7680 -38.7467 -38.7467 -38.7434 -38.7434 -38.7311 -38.7311 -16.8638 -16.8638 -16.2178 -16.2178 -16.2085 -16.2085 6.9962 6.9962 11.0789 11.0789 12.8602 12.8602 13.5613 13.5613 14.0239 14.0239 14.3652 14.3652 14.3807 14.3807 15.0890 15.0890 15.1585 15.1585 15.5640 15.5640 15.6447 15.6447 16.0850 16.0850 16.8295 16.8295 17.3094 17.3094 17.6604 17.6604 18.0638 18.0638 19.1496 19.1496 19.2801 19.2801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 3982 PWs) bands (ev): -74.7768 -74.7768 -74.7758 -74.7758 -40.4991 -40.4991 -40.4816 -40.4816 -40.1169 -40.1169 -38.7630 -38.7630 -38.7505 -38.7505 -38.7384 -38.7384 -38.7357 -38.7357 -16.8646 -16.8646 -16.2184 -16.2184 -16.2099 -16.2099 7.3653 7.3653 11.1779 11.1779 12.0175 12.0175 13.2653 13.2653 14.0437 14.0437 14.4958 14.4958 14.7569 14.7569 15.1240 15.1240 15.1650 15.1650 15.4449 15.4449 15.5160 15.5160 15.7999 15.7999 17.1086 17.1086 17.1942 17.1942 17.8534 17.8534 18.5512 18.5512 18.7622 18.7622 19.1164 19.1164 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 0.8801 0.8801 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 3991 PWs) bands (ev): -74.7771 -74.7771 -74.7760 -74.7760 -40.4979 -40.4979 -40.4809 -40.4809 -40.1179 -40.1179 -38.7604 -38.7604 -38.7498 -38.7498 -38.7436 -38.7436 -38.7349 -38.7349 -16.8640 -16.8640 -16.2174 -16.2174 -16.2094 -16.2094 7.1791 7.1791 11.3176 11.3176 12.0780 12.0780 12.9125 12.9125 14.0721 14.0721 14.5695 14.5695 14.9759 14.9759 15.0275 15.0275 15.1162 15.1162 15.3998 15.3998 15.5767 15.5767 15.6583 15.6583 17.0038 17.0038 17.5449 17.5449 18.2344 18.2344 18.5084 18.5084 18.9338 18.9338 19.2030 19.2030 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 3998 PWs) bands (ev): -74.7785 -74.7785 -74.7751 -74.7751 -40.4938 -40.4938 -40.4807 -40.4807 -40.1200 -40.1200 -38.7612 -38.7612 -38.7521 -38.7521 -38.7436 -38.7436 -38.7343 -38.7343 -16.8623 -16.8623 -16.2160 -16.2160 -16.2067 -16.2067 6.6489 6.6489 11.3963 11.3963 12.7247 12.7247 12.8285 12.8285 14.1797 14.1797 14.5883 14.5883 14.6622 14.6622 14.7942 14.7942 15.3486 15.3486 15.3970 15.3970 15.6523 15.6523 15.8394 15.8394 16.9943 16.9943 17.7118 17.7118 18.3757 18.3757 18.4810 18.4810 19.3906 19.3906 20.1862 20.1862 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 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 ( 3981 PWs) bands (ev): -74.7768 -74.7768 -74.7756 -74.7756 -40.4948 -40.4948 -40.4808 -40.4808 -40.1194 -40.1194 -38.7532 -38.7532 -38.7522 -38.7522 -38.7457 -38.7457 -38.7388 -38.7388 -16.8630 -16.8630 -16.2188 -16.2188 -16.2053 -16.2053 7.0009 7.0009 10.6607 10.6607 12.7783 12.7783 12.8047 12.8047 14.5750 14.5750 14.6242 14.6242 14.6904 14.6904 14.9282 14.9282 14.9783 14.9783 15.4583 15.4583 15.5141 15.5141 15.6399 15.6399 17.3693 17.3693 17.3931 17.3931 18.7158 18.7158 18.7175 18.7175 18.9145 18.9145 19.9574 19.9574 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 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 0.4949-0.0000 ( 3993 PWs) bands (ev): -74.7780 -74.7780 -74.7752 -74.7752 -40.4947 -40.4947 -40.4815 -40.4815 -40.1192 -40.1192 -38.7610 -38.7610 -38.7494 -38.7494 -38.7443 -38.7443 -38.7355 -38.7355 -16.8630 -16.8630 -16.2175 -16.2175 -16.2068 -16.2068 6.8904 6.8904 11.0517 11.0517 12.5771 12.5771 13.0550 13.0550 14.3393 14.3393 14.4284 14.4284 14.6454 14.6454 15.0181 15.0181 15.2109 15.2109 15.4204 15.4204 15.4916 15.4916 15.8816 15.8816 17.1368 17.1368 17.4372 17.4372 18.3299 18.3299 18.5318 18.5318 19.0971 19.0971 19.8154 19.8154 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 0.4814 0.4814 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 ( 4001 PWs) bands (ev): -74.7782 -74.7782 -74.7755 -74.7755 -40.4944 -40.4944 -40.4847 -40.4847 -40.1177 -40.1177 -38.7680 -38.7680 -38.7467 -38.7467 -38.7434 -38.7434 -38.7311 -38.7311 -16.8638 -16.8638 -16.2178 -16.2178 -16.2085 -16.2085 6.9962 6.9962 11.0789 11.0789 12.8602 12.8602 13.5613 13.5613 14.0239 14.0239 14.3652 14.3652 14.3807 14.3807 15.0890 15.0890 15.1585 15.1585 15.5640 15.5640 15.6447 15.6447 16.0850 16.0850 16.8295 16.8295 17.3094 17.3094 17.6604 17.6604 18.0638 18.0638 19.1496 19.1496 19.2801 19.2801 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 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 0.3499 ( 4004 PWs) bands (ev): -74.7783 -74.7783 -74.7757 -74.7757 -40.4952 -40.4952 -40.4868 -40.4868 -40.1162 -40.1162 -38.7710 -38.7710 -38.7462 -38.7462 -38.7418 -38.7418 -38.7290 -38.7290 -16.8648 -16.8648 -16.2200 -16.2200 -16.2086 -16.2086 7.2352 7.2352 10.9156 10.9156 13.2180 13.2180 13.9069 13.9069 13.9498 13.9498 13.9700 13.9700 14.4848 14.4848 14.8993 14.8993 14.9345 14.9345 15.8383 15.8383 15.8944 15.8944 16.1447 16.1447 16.6479 16.6479 17.1122 17.1122 17.4401 17.4401 17.6526 17.6526 18.9627 18.9627 18.9725 18.9725 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 0.8491 0.8491 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 3987 PWs) bands (ev): -74.7776 -74.7776 -74.7753 -74.7753 -40.4984 -40.4984 -40.4841 -40.4841 -40.1159 -40.1159 -38.7689 -38.7689 -38.7483 -38.7483 -38.7392 -38.7392 -38.7306 -38.7306 -16.8652 -16.8652 -16.2199 -16.2199 -16.2096 -16.2096 7.3937 7.3937 11.0377 11.0377 12.5940 12.5940 13.7616 13.7616 13.8195 13.8195 14.4008 14.4008 14.5201 14.5201 14.9154 14.9154 14.9488 14.9488 15.7355 15.7355 15.7798 15.7798 16.0296 16.0296 16.8698 16.8698 17.0643 17.0643 17.5191 17.5191 17.9338 17.9338 18.7707 18.7707 18.7822 18.7822 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 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 3982 PWs) bands (ev): -74.7768 -74.7768 -74.7758 -74.7758 -40.4991 -40.4991 -40.4816 -40.4816 -40.1169 -40.1169 -38.7630 -38.7630 -38.7505 -38.7505 -38.7384 -38.7384 -38.7357 -38.7357 -16.8646 -16.8646 -16.2184 -16.2184 -16.2099 -16.2099 7.3653 7.3653 11.1779 11.1779 12.0175 12.0175 13.2653 13.2653 14.0437 14.0437 14.4958 14.4958 14.7569 14.7569 15.1240 15.1240 15.1650 15.1650 15.4449 15.4449 15.5160 15.5160 15.7999 15.7999 17.1086 17.1086 17.1942 17.1942 17.8534 17.8534 18.5512 18.5512 18.7622 18.7622 19.1164 19.1164 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 0.8801 0.8801 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 3991 PWs) bands (ev): -74.7766 -74.7766 -74.7765 -74.7765 -40.4969 -40.4969 -40.4810 -40.4810 -40.1184 -40.1184 -38.7567 -38.7567 -38.7503 -38.7503 -38.7438 -38.7438 -38.7386 -38.7386 -16.8637 -16.8637 -16.2188 -16.2188 -16.2070 -16.2070 7.2092 7.2092 10.6952 10.6952 12.5249 12.5249 12.8754 12.8754 14.3734 14.3734 14.5862 14.5862 14.7283 14.7283 15.0542 15.0542 15.2329 15.2329 15.3372 15.3372 15.4209 15.4209 15.6673 15.6673 17.2137 17.2137 17.3994 17.3994 18.4637 18.4637 18.6754 18.6754 18.7319 18.7319 19.9896 19.9896 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 3978 PWs) bands (ev): -74.7794 -74.7794 -74.7731 -74.7731 -40.4916 -40.4916 -40.4788 -40.4788 -40.1218 -40.1218 -38.7656 -38.7656 -38.7555 -38.7555 -38.7392 -38.7392 -38.7322 -38.7322 -16.8608 -16.8608 -16.2127 -16.2127 -16.2063 -16.2063 6.1483 6.1483 11.7844 11.7844 13.0500 13.0500 13.2041 13.2041 14.0623 14.0623 14.2675 14.2675 14.4376 14.4376 15.2030 15.2030 15.3400 15.3400 15.6962 15.6962 15.7762 15.7762 16.0190 16.0190 16.8715 16.8715 17.5503 17.5503 18.1369 18.1369 18.4043 18.4043 19.4668 19.4668 20.2911 20.2911 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 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 ( 3989 PWs) bands (ev): -74.7802 -74.7802 -74.7729 -74.7729 -40.4923 -40.4923 -40.4759 -40.4759 -40.1230 -40.1230 -38.7644 -38.7644 -38.7590 -38.7590 -38.7378 -38.7378 -38.7327 -38.7327 -16.8599 -16.8599 -16.2112 -16.2112 -16.2059 -16.2059 5.9362 5.9362 12.2085 12.2085 12.7353 12.7353 13.2670 13.2670 13.8808 13.8808 14.2537 14.2537 14.7677 14.7677 14.9814 14.9814 15.3854 15.3854 15.8287 15.8287 15.9169 15.9169 15.9591 15.9591 16.8339 16.8339 17.7426 17.7426 18.2313 18.2313 18.5249 18.5249 19.6107 19.6107 20.5951 20.5951 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 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 ( 3997 PWs) bands (ev): -74.7785 -74.7785 -74.7750 -74.7750 -40.4934 -40.4934 -40.4823 -40.4823 -40.1193 -40.1193 -38.7651 -38.7651 -38.7495 -38.7495 -38.7435 -38.7435 -38.7324 -38.7324 -16.8627 -16.8627 -16.2158 -16.2158 -16.2078 -16.2078 6.6934 6.6934 11.3609 11.3609 12.9154 12.9154 13.0242 13.0242 14.1094 14.1094 14.3843 14.3843 14.5659 14.5659 14.9544 14.9544 15.3667 15.3667 15.4989 15.4989 15.6045 15.6045 15.9520 15.9520 16.8667 16.8667 17.6980 17.6980 17.9222 17.9222 18.3239 18.3239 19.5730 19.5730 19.6490 19.6490 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 3993 PWs) bands (ev): -74.7770 -74.7770 -74.7763 -74.7763 -40.4981 -40.4981 -40.4814 -40.4814 -40.1176 -40.1176 -38.7616 -38.7616 -38.7498 -38.7498 -38.7418 -38.7418 -38.7353 -38.7353 -16.8642 -16.8642 -16.2179 -16.2179 -16.2093 -16.2093 7.2436 7.2436 11.1171 11.1171 12.2107 12.2107 13.0512 13.0512 14.1433 14.1433 14.5880 14.5880 14.7104 14.7104 15.0186 15.0186 15.2704 15.2704 15.4036 15.4036 15.4678 15.4678 15.8037 15.8037 17.0525 17.0525 17.3393 17.3393 18.2274 18.2274 18.3643 18.3643 18.7945 18.7945 19.3630 19.3631 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 3993 PWs) bands (ev): -74.7780 -74.7780 -74.7752 -74.7752 -40.4947 -40.4947 -40.4815 -40.4815 -40.1192 -40.1192 -38.7610 -38.7610 -38.7494 -38.7494 -38.7443 -38.7443 -38.7355 -38.7355 -16.8630 -16.8630 -16.2175 -16.2175 -16.2068 -16.2068 6.8904 6.8904 11.0517 11.0517 12.5771 12.5771 13.0550 13.0550 14.3393 14.3393 14.4284 14.4284 14.6454 14.6454 15.0181 15.0181 15.2109 15.2109 15.4204 15.4204 15.4916 15.4916 15.8816 15.8816 17.1368 17.1368 17.4372 17.4372 18.3299 18.3299 18.5318 18.5318 19.0971 19.0971 19.8154 19.8154 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 0.4814 0.4814 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 ( 3998 PWs) bands (ev): -74.7785 -74.7785 -74.7751 -74.7751 -40.4938 -40.4938 -40.4807 -40.4807 -40.1200 -40.1200 -38.7612 -38.7612 -38.7521 -38.7521 -38.7436 -38.7436 -38.7343 -38.7343 -16.8623 -16.8623 -16.2160 -16.2160 -16.2067 -16.2067 6.6489 6.6489 11.3963 11.3963 12.7247 12.7247 12.8285 12.8285 14.1797 14.1797 14.5883 14.5883 14.6622 14.6622 14.7942 14.7942 15.3486 15.3486 15.3970 15.3970 15.6523 15.6523 15.8394 15.8394 16.9942 16.9942 17.7118 17.7118 18.3757 18.3757 18.4810 18.4810 19.3906 19.3906 20.1862 20.1862 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 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 0.1166 ( 3997 PWs) bands (ev): -74.7785 -74.7785 -74.7750 -74.7750 -40.4934 -40.4934 -40.4823 -40.4823 -40.1193 -40.1193 -38.7651 -38.7651 -38.7495 -38.7495 -38.7435 -38.7435 -38.7324 -38.7324 -16.8627 -16.8627 -16.2158 -16.2158 -16.2078 -16.2078 6.6934 6.6934 11.3609 11.3609 12.9154 12.9154 13.0242 13.0242 14.1094 14.1094 14.3843 14.3843 14.5659 14.5659 14.9544 14.9544 15.3667 15.3667 15.4989 15.4989 15.6045 15.6045 15.9520 15.9520 16.8667 16.8667 17.6980 17.6980 17.9222 17.9222 18.3239 18.3239 19.5730 19.5730 19.6490 19.6490 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 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 0.2916 ( 4001 PWs) bands (ev): -74.7782 -74.7782 -74.7755 -74.7755 -40.4944 -40.4944 -40.4847 -40.4847 -40.1177 -40.1177 -38.7680 -38.7680 -38.7467 -38.7467 -38.7434 -38.7434 -38.7311 -38.7311 -16.8638 -16.8638 -16.2178 -16.2178 -16.2085 -16.2085 6.9962 6.9962 11.0789 11.0789 12.8602 12.8602 13.5613 13.5613 14.0239 14.0239 14.3652 14.3652 14.3807 14.3807 15.0890 15.0890 15.1585 15.1585 15.5640 15.5640 15.6447 15.6447 16.0850 16.0850 16.8295 16.8295 17.3094 17.3094 17.6604 17.6604 18.0638 18.0638 19.1496 19.1496 19.2801 19.2801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4009 PWs) bands (ev): -74.7780 -74.7780 -74.7762 -74.7762 -40.4988 -40.4988 -40.4831 -40.4831 -40.1164 -40.1164 -38.7669 -38.7669 -38.7490 -38.7490 -38.7399 -38.7399 -38.7322 -38.7322 -16.8649 -16.8649 -16.2188 -16.2188 -16.2100 -16.2100 7.3371 7.3371 11.1301 11.1301 12.4417 12.4417 13.3444 13.3444 14.0748 14.0748 14.4779 14.4779 14.5371 14.5371 14.9491 14.9491 15.1008 15.1008 15.4960 15.4960 15.7635 15.7635 15.9578 15.9578 16.9103 16.9103 17.1331 17.1331 17.7183 17.7183 18.0987 18.0987 18.6818 18.6818 19.0189 19.0189 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 0.5476 0.5476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4008 PWs) bands (ev): -74.7771 -74.7771 -74.7769 -74.7769 -40.5006 -40.5006 -40.4814 -40.4814 -40.1164 -40.1164 -38.7633 -38.7633 -38.7515 -38.7515 -38.7372 -38.7372 -38.7356 -38.7356 -16.8650 -16.8650 -16.2180 -16.2180 -16.2112 -16.2112 7.4458 7.4458 11.5497 11.5497 11.7184 11.7184 13.1659 13.1659 14.0157 14.0157 14.5631 14.5631 14.6982 14.6982 15.0592 15.0592 15.2096 15.2096 15.3523 15.3523 15.6959 15.6959 15.7516 15.7516 17.0388 17.0388 17.1128 17.1128 17.9516 17.9516 18.3491 18.3491 18.6346 18.6346 18.7778 18.7778 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 0.9992 0.9992 0.8437 0.8437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 3993 PWs) bands (ev): -74.7770 -74.7770 -74.7763 -74.7763 -40.4981 -40.4981 -40.4814 -40.4814 -40.1176 -40.1176 -38.7616 -38.7616 -38.7498 -38.7498 -38.7418 -38.7418 -38.7353 -38.7353 -16.8642 -16.8642 -16.2179 -16.2179 -16.2093 -16.2093 7.2436 7.2436 11.1171 11.1171 12.2107 12.2107 13.0512 13.0512 14.1433 14.1433 14.5880 14.5880 14.7104 14.7104 15.0186 15.0186 15.2704 15.2704 15.4036 15.4036 15.4678 15.4678 15.8037 15.8037 17.0525 17.0525 17.3393 17.3393 18.2274 18.2274 18.3643 18.3643 18.7945 18.7945 19.3629 19.3629 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 3991 PWs) bands (ev): -74.7766 -74.7766 -74.7765 -74.7765 -40.4969 -40.4969 -40.4810 -40.4810 -40.1184 -40.1184 -38.7567 -38.7567 -38.7503 -38.7503 -38.7438 -38.7438 -38.7386 -38.7386 -16.8637 -16.8637 -16.2188 -16.2188 -16.2070 -16.2070 7.2092 7.2092 10.6952 10.6952 12.5249 12.5249 12.8754 12.8754 14.3734 14.3734 14.5862 14.5862 14.7283 14.7283 15.0542 15.0542 15.2329 15.2329 15.3372 15.3372 15.4209 15.4209 15.6673 15.6673 17.2137 17.2137 17.3994 17.3994 18.4637 18.4637 18.6754 18.6754 18.7319 18.7319 19.9896 19.9896 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 0.0032 0.0032 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 3993 PWs) bands (ev): -74.7770 -74.7770 -74.7763 -74.7763 -40.4981 -40.4981 -40.4814 -40.4814 -40.1176 -40.1176 -38.7616 -38.7616 -38.7498 -38.7498 -38.7418 -38.7418 -38.7353 -38.7353 -16.8642 -16.8642 -16.2179 -16.2179 -16.2093 -16.2093 7.2436 7.2436 11.1171 11.1171 12.2107 12.2107 13.0512 13.0512 14.1433 14.1433 14.5880 14.5880 14.7104 14.7104 15.0186 15.0186 15.2704 15.2704 15.4036 15.4036 15.4678 15.4678 15.8037 15.8037 17.0525 17.0525 17.3393 17.3393 18.2274 18.2274 18.3643 18.3643 18.7945 18.7945 19.3629 19.3630 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4009 PWs) bands (ev): -74.7780 -74.7780 -74.7762 -74.7762 -40.4988 -40.4988 -40.4831 -40.4831 -40.1164 -40.1164 -38.7669 -38.7669 -38.7490 -38.7490 -38.7399 -38.7399 -38.7322 -38.7322 -16.8649 -16.8649 -16.2188 -16.2188 -16.2100 -16.2100 7.3371 7.3371 11.1301 11.1301 12.4417 12.4417 13.3444 13.3444 14.0748 14.0748 14.4779 14.4779 14.5371 14.5371 14.9491 14.9491 15.1008 15.1008 15.4960 15.4960 15.7635 15.7635 15.9578 15.9578 16.9103 16.9103 17.1331 17.1331 17.7183 17.7183 18.0987 18.0987 18.6818 18.6818 19.0189 19.0189 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 0.5476 0.5476 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 3987 PWs) bands (ev): -74.7776 -74.7776 -74.7753 -74.7753 -40.4984 -40.4984 -40.4841 -40.4841 -40.1159 -40.1159 -38.7689 -38.7689 -38.7483 -38.7483 -38.7392 -38.7392 -38.7306 -38.7306 -16.8652 -16.8652 -16.2199 -16.2199 -16.2096 -16.2096 7.3937 7.3937 11.0377 11.0377 12.5941 12.5941 13.7616 13.7616 13.8195 13.8195 14.4008 14.4008 14.5201 14.5201 14.9154 14.9154 14.9488 14.9488 15.7355 15.7355 15.7798 15.7798 16.0296 16.0296 16.8698 16.8698 17.0643 17.0643 17.5191 17.5191 17.9338 17.9338 18.7707 18.7707 18.7822 18.7822 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 0.9948 0.9948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 3982 PWs) bands (ev): -74.7768 -74.7768 -74.7758 -74.7758 -40.4991 -40.4991 -40.4816 -40.4816 -40.1169 -40.1169 -38.7630 -38.7630 -38.7505 -38.7505 -38.7384 -38.7384 -38.7357 -38.7357 -16.8646 -16.8646 -16.2184 -16.2184 -16.2099 -16.2099 7.3653 7.3653 11.1779 11.1779 12.0175 12.0175 13.2653 13.2653 14.0437 14.0437 14.4958 14.4958 14.7569 14.7569 15.1240 15.1240 15.1650 15.1650 15.4449 15.4449 15.5160 15.5160 15.7999 15.7999 17.1086 17.1086 17.1942 17.1942 17.8534 17.8534 18.5512 18.5512 18.7622 18.7622 19.1164 19.1164 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 0.8801 0.8801 0.0135 0.0135 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 3993 PWs) bands (ev): -74.7770 -74.7770 -74.7763 -74.7763 -40.4981 -40.4981 -40.4814 -40.4814 -40.1176 -40.1176 -38.7616 -38.7616 -38.7498 -38.7498 -38.7418 -38.7418 -38.7353 -38.7353 -16.8642 -16.8642 -16.2179 -16.2179 -16.2093 -16.2093 7.2436 7.2436 11.1171 11.1171 12.2107 12.2107 13.0512 13.0512 14.1433 14.1433 14.5880 14.5880 14.7104 14.7104 15.0186 15.0186 15.2704 15.2704 15.4036 15.4036 15.4678 15.4678 15.8037 15.8037 17.0525 17.0525 17.3393 17.3393 18.2274 18.2274 18.3643 18.3643 18.7945 18.7945 19.3630 19.3631 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 0.9978 0.9978 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 3991 PWs) bands (ev): -74.7771 -74.7771 -74.7760 -74.7760 -40.4979 -40.4979 -40.4809 -40.4809 -40.1179 -40.1179 -38.7604 -38.7604 -38.7498 -38.7498 -38.7436 -38.7436 -38.7349 -38.7349 -16.8640 -16.8640 -16.2174 -16.2174 -16.2094 -16.2094 7.1791 7.1791 11.3176 11.3176 12.0780 12.0780 12.9125 12.9125 14.0721 14.0721 14.5695 14.5695 14.9759 14.9759 15.0275 15.0275 15.1162 15.1162 15.3998 15.3998 15.5767 15.5767 15.6583 15.6583 17.0038 17.0038 17.5449 17.5449 18.2344 18.2344 18.5084 18.5084 18.9338 18.9338 19.2030 19.2030 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4008 PWs) bands (ev): -74.7771 -74.7771 -74.7769 -74.7769 -40.5006 -40.5006 -40.4814 -40.4814 -40.1164 -40.1164 -38.7633 -38.7633 -38.7515 -38.7515 -38.7372 -38.7372 -38.7356 -38.7356 -16.8650 -16.8650 -16.2180 -16.2180 -16.2112 -16.2112 7.4457 7.4457 11.5497 11.5497 11.7184 11.7184 13.1659 13.1659 14.0157 14.0157 14.5631 14.5631 14.6982 14.6982 15.0592 15.0592 15.2096 15.2096 15.3523 15.3523 15.6959 15.6959 15.7516 15.7516 17.0388 17.0388 17.1128 17.1128 17.9516 17.9516 18.3491 18.3491 18.6346 18.6346 18.7778 18.7778 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 0.9992 0.9992 0.8437 0.8437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 17.1357 ev ! total energy = -689.36074850 Ry Harris-Foulkes estimate = -689.36074850 Ry estimated scf accuracy < 4.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -365.55967756 Ry hartree contribution = 210.32412165 Ry xc contribution = -79.34269851 Ry ewald contribution = -454.78210038 Ry smearing contrib. (-TS) = -0.00039370 Ry convergence has been achieved in 16 iterations Writing output data file TiCo2Ge.save init_run : 1.80s CPU 2.02s WALL ( 1 calls) electrons : 83.20s CPU 86.83s WALL ( 1 calls) Called by init_run: wfcinit : 1.48s CPU 1.58s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 72.00s CPU 75.13s WALL ( 16 calls) sum_band : 10.65s CPU 10.79s WALL ( 16 calls) v_of_rho : 0.04s CPU 0.05s WALL ( 17 calls) v_h : 0.00s CPU 0.00s WALL ( 17 calls) v_xc : 0.04s CPU 0.05s WALL ( 17 calls) newd : 0.48s CPU 0.48s WALL ( 17 calls) mix_rho : 0.03s CPU 0.03s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.14s CPU 0.19s WALL ( 1452 calls) cegterg : 69.40s CPU 70.24s WALL ( 704 calls) Called by sum_band: sum_band:bec : 0.08s CPU 0.07s WALL ( 704 calls) addusdens : 0.04s CPU 0.03s WALL ( 16 calls) Called by *egterg: h_psi : 48.95s CPU 49.74s WALL ( 2629 calls) s_psi : 0.79s CPU 0.82s WALL ( 2629 calls) g_psi : 0.08s CPU 0.09s WALL ( 1881 calls) cdiaghg : 15.31s CPU 15.06s WALL ( 2585 calls) cegterg:over : 1.74s CPU 1.78s WALL ( 1881 calls) cegterg:upda : 1.28s CPU 1.38s WALL ( 1881 calls) cegterg:last : 0.74s CPU 0.77s WALL ( 748 calls) cdiaghg:chol : 0.94s CPU 0.87s WALL ( 2585 calls) cdiaghg:inve : 0.55s CPU 0.50s WALL ( 2585 calls) cdiaghg:para : 0.90s CPU 0.88s WALL ( 5170 calls) Called by h_psi: h_psi:vloc : 44.10s CPU 44.80s WALL ( 2629 calls) h_psi:vnl : 4.72s CPU 4.83s WALL ( 2629 calls) add_vuspsi : 2.40s CPU 2.47s WALL ( 2629 calls) General routines calbec : 3.06s CPU 3.11s WALL ( 3333 calls) fft : 0.09s CPU 0.07s WALL ( 319 calls) fftw : 50.72s CPU 51.50s WALL ( 502728 calls) Parallel routines fft_scatter : 16.64s CPU 17.10s WALL ( 503047 calls) PWSCF : 1m27.74s CPU 1m35.79s WALL This run was terminated on: 17:10:27 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=