Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:45 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 31 18 5 949 409 67 Max 33 19 6 952 421 72 Sum 1153 665 193 34221 14945 2475 bravais-lattice index = 14 lattice parameter (alat) = 6.6445 a.u. unit-cell volume = 342.4191 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 32.00 number of Kohn-Sham states= 40 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 327.0000 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)= 6.644466 celldm(2)= 1.000000 celldm(3)= 1.167288 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.167288 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 0.856687 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 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 1073 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) C 4.00 12.01070 C( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 64 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1427811), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2855623), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4283434), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1427811), wk = 0.0272109 k( 7) = ( 0.0000000 0.1428571 0.2855623), wk = 0.0272109 k( 8) = ( 0.0000000 0.1428571 -0.4283434), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1427811), wk = 0.0272109 k( 11) = ( 0.0000000 0.2857143 0.2855623), wk = 0.0272109 k( 12) = ( 0.0000000 0.2857143 -0.4283434), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1427811), wk = 0.0272109 k( 15) = ( 0.0000000 0.4285714 0.2855623), wk = 0.0272109 k( 16) = ( 0.0000000 0.4285714 -0.4283434), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1428571 0.1427811), wk = 0.0136054 k( 19) = ( 0.1428571 0.1428571 0.2855623), wk = 0.0136054 k( 20) = ( 0.1428571 0.1428571 -0.4283434), wk = 0.0068027 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2857143 0.1427811), wk = 0.0272109 k( 23) = ( 0.1428571 0.2857143 0.2855623), wk = 0.0272109 k( 24) = ( 0.1428571 0.2857143 -0.4283434), wk = 0.0136054 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 26) = ( 0.1428571 0.4285714 0.1427811), wk = 0.0272109 k( 27) = ( 0.1428571 0.4285714 0.2855623), wk = 0.0272109 k( 28) = ( 0.1428571 0.4285714 -0.4283434), wk = 0.0136054 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 30) = ( 0.2857143 0.2857143 0.1427811), wk = 0.0136054 k( 31) = ( 0.2857143 0.2857143 0.2855623), wk = 0.0136054 k( 32) = ( 0.2857143 0.2857143 -0.4283434), wk = 0.0068027 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.4285714 0.1427811), wk = 0.0272109 k( 35) = ( 0.2857143 0.4285714 0.2855623), wk = 0.0272109 k( 36) = ( 0.2857143 0.4285714 -0.4283434), wk = 0.0136054 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 38) = ( 0.4285714 0.4285714 0.1427811), wk = 0.0136054 k( 39) = ( 0.4285714 0.4285714 0.2855623), wk = 0.0136054 k( 40) = ( 0.4285714 0.4285714 -0.4283434), wk = 0.0068027 k( 41) = ( -0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 42) = ( -0.1428571 0.1428571 -0.1427811), wk = 0.0136054 k( 43) = ( -0.1428571 0.1428571 -0.2855623), wk = 0.0136054 k( 44) = ( -0.1428571 0.1428571 0.4283434), wk = 0.0068027 k( 45) = ( -0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 46) = ( -0.1428571 0.2857143 -0.1427811), wk = 0.0272109 k( 47) = ( -0.1428571 0.2857143 -0.2855623), wk = 0.0272109 k( 48) = ( -0.1428571 0.2857143 0.4283434), wk = 0.0136054 k( 49) = ( -0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 50) = ( -0.1428571 0.4285714 -0.1427811), wk = 0.0272109 k( 51) = ( -0.1428571 0.4285714 -0.2855623), wk = 0.0272109 k( 52) = ( -0.1428571 0.4285714 0.4283434), wk = 0.0136054 k( 53) = ( -0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 54) = ( -0.2857143 0.2857143 -0.1427811), wk = 0.0136054 k( 55) = ( -0.2857143 0.2857143 -0.2855623), wk = 0.0136054 k( 56) = ( -0.2857143 0.2857143 0.4283434), wk = 0.0068027 k( 57) = ( -0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 58) = ( -0.2857143 0.4285714 -0.1427811), wk = 0.0272109 k( 59) = ( -0.2857143 0.4285714 -0.2855623), wk = 0.0272109 k( 60) = ( -0.2857143 0.4285714 0.4283434), wk = 0.0136054 k( 61) = ( -0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( -0.4285714 0.4285714 -0.1427811), wk = 0.0136054 k( 63) = ( -0.4285714 0.4285714 -0.2855623), wk = 0.0136054 k( 64) = ( -0.4285714 0.4285714 0.4283434), wk = 0.0068027 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0034014 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1666667), wk = 0.0272109 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0272109 k( 8) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1666667), wk = 0.0272109 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0272109 k( 12) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1666667), wk = 0.0272109 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0272109 k( 16) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1428571 0.1666667), wk = 0.0136054 k( 19) = ( 0.1428571 0.1428571 0.3333333), wk = 0.0136054 k( 20) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0068027 k( 21) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2857143 0.1666667), wk = 0.0272109 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0272109 k( 24) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0136054 k( 25) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0136054 k( 26) = ( 0.1428571 0.4285714 0.1666667), wk = 0.0272109 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0272109 k( 28) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0136054 k( 29) = ( 0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 30) = ( 0.2857143 0.2857143 0.1666667), wk = 0.0136054 k( 31) = ( 0.2857143 0.2857143 0.3333333), wk = 0.0136054 k( 32) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0068027 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.4285714 0.1666667), wk = 0.0272109 k( 35) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0272109 k( 36) = ( 0.2857143 0.4285714 -0.5000000), wk = 0.0136054 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 38) = ( 0.4285714 0.4285714 0.1666667), wk = 0.0136054 k( 39) = ( 0.4285714 0.4285714 0.3333333), wk = 0.0136054 k( 40) = ( 0.4285714 0.4285714 -0.5000000), wk = 0.0068027 k( 41) = ( -0.1428571 0.1428571 0.0000000), wk = 0.0068027 k( 42) = ( -0.1428571 0.1428571 -0.1666667), wk = 0.0136054 k( 43) = ( -0.1428571 0.1428571 -0.3333333), wk = 0.0136054 k( 44) = ( -0.1428571 0.1428571 0.5000000), wk = 0.0068027 k( 45) = ( -0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 46) = ( -0.1428571 0.2857143 -0.1666667), wk = 0.0272109 k( 47) = ( -0.1428571 0.2857143 -0.3333333), wk = 0.0272109 k( 48) = ( -0.1428571 0.2857143 0.5000000), wk = 0.0136054 k( 49) = ( -0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 50) = ( -0.1428571 0.4285714 -0.1666667), wk = 0.0272109 k( 51) = ( -0.1428571 0.4285714 -0.3333333), wk = 0.0272109 k( 52) = ( -0.1428571 0.4285714 0.5000000), wk = 0.0136054 k( 53) = ( -0.2857143 0.2857143 0.0000000), wk = 0.0068027 k( 54) = ( -0.2857143 0.2857143 -0.1666667), wk = 0.0136054 k( 55) = ( -0.2857143 0.2857143 -0.3333333), wk = 0.0136054 k( 56) = ( -0.2857143 0.2857143 0.5000000), wk = 0.0068027 k( 57) = ( -0.2857143 0.4285714 0.0000000), wk = 0.0136054 k( 58) = ( -0.2857143 0.4285714 -0.1666667), wk = 0.0272109 k( 59) = ( -0.2857143 0.4285714 -0.3333333), wk = 0.0272109 k( 60) = ( -0.2857143 0.4285714 0.5000000), wk = 0.0136054 k( 61) = ( -0.4285714 0.4285714 0.0000000), wk = 0.0068027 k( 62) = ( -0.4285714 0.4285714 -0.1666667), wk = 0.0136054 k( 63) = ( -0.4285714 0.4285714 -0.3333333), wk = 0.0136054 k( 64) = ( -0.4285714 0.4285714 0.5000000), wk = 0.0068027 Dense grid: 34221 G-vectors FFT dimensions: ( 40, 40, 45) Smooth grid: 14945 G-vectors FFT dimensions: ( 30, 30, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.07 Mb ( 118, 40) NL pseudopotentials 0.08 Mb ( 59, 84) Each V/rho on FFT grid 0.05 Mb ( 3200) Each G-vector array 0.01 Mb ( 950) G-vector shells 0.00 Mb ( 461) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.29 Mb ( 118, 160) Each subspace H/S matrix 0.02 Mb ( 40, 40) Each matrix 0.10 Mb ( 84, 2, 40) Arrays for rho mixing 0.39 Mb ( 3200, 8) Check: negative/imaginary core charge= -0.000010 0.000000 Initial potential from superposition of free atoms starting charge 31.99991, renormalised to 32.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 2.1 secs per-process dynamical memory: 12.4 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 5.6 secs total energy = -154.05189739 Ry Harris-Foulkes estimate = -154.56181359 Ry estimated scf accuracy < 0.77246945 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.41E-03, avg # of iterations = 3.2 total cpu time spent up to now is 9.0 secs total energy = -154.18563572 Ry Harris-Foulkes estimate = -154.48762649 Ry estimated scf accuracy < 0.59352898 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-03, avg # of iterations = 1.1 total cpu time spent up to now is 10.9 secs total energy = -154.27846705 Ry Harris-Foulkes estimate = -154.28363958 Ry estimated scf accuracy < 0.01451192 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 3.8 total cpu time spent up to now is 15.1 secs total energy = -154.31897787 Ry Harris-Foulkes estimate = -154.33515378 Ry estimated scf accuracy < 0.03709496 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-05, avg # of iterations = 3.4 total cpu time spent up to now is 17.8 secs total energy = -154.32352784 Ry Harris-Foulkes estimate = -154.32388807 Ry estimated scf accuracy < 0.00104705 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.27E-06, avg # of iterations = 3.3 total cpu time spent up to now is 21.2 secs total energy = -154.32491082 Ry Harris-Foulkes estimate = -154.32493052 Ry estimated scf accuracy < 0.00016560 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.18E-07, avg # of iterations = 1.4 total cpu time spent up to now is 23.1 secs total energy = -154.32486202 Ry Harris-Foulkes estimate = -154.32491620 Ry estimated scf accuracy < 0.00014406 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.50E-07, avg # of iterations = 1.5 total cpu time spent up to now is 25.0 secs total energy = -154.32487145 Ry Harris-Foulkes estimate = -154.32487621 Ry estimated scf accuracy < 0.00001804 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.64E-08, avg # of iterations = 3.1 total cpu time spent up to now is 28.3 secs total energy = -154.32487887 Ry Harris-Foulkes estimate = -154.32487917 Ry estimated scf accuracy < 0.00000054 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.2 total cpu time spent up to now is 31.9 secs total energy = -154.32487878 Ry Harris-Foulkes estimate = -154.32487974 Ry estimated scf accuracy < 0.00000240 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.69E-09, avg # of iterations = 3.1 total cpu time spent up to now is 35.4 secs total energy = -154.32487904 Ry Harris-Foulkes estimate = -154.32487908 Ry estimated scf accuracy < 0.00000007 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.11E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38.9 secs total energy = -154.32487907 Ry Harris-Foulkes estimate = -154.32487907 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.02E-10, avg # of iterations = 1.0 total cpu time spent up to now is 40.9 secs total energy = -154.32487907 Ry Harris-Foulkes estimate = -154.32487907 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.64E-11, avg # of iterations = 1.0 total cpu time spent up to now is 42.8 secs total energy = -154.32487906 Ry Harris-Foulkes estimate = -154.32487907 Ry estimated scf accuracy < 0.00000001 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 2.0 total cpu time spent up to now is 45.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1873 PWs) bands (ev): -18.7931 -18.7931 -17.4821 -17.4821 -16.6623 -16.6623 -16.6622 -16.6622 -3.4773 -3.4773 -3.3603 -3.3603 -2.0790 -2.0790 -1.1713 -1.1713 -1.1610 -1.1610 0.2734 0.2734 0.4743 0.4743 0.4880 0.4880 0.6810 0.6810 2.1701 2.1701 2.6717 2.6717 2.6719 2.6719 9.9769 9.9769 10.6773 10.6773 10.6792 10.6792 11.4430 11.4430 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 0.0000 0.0000 k = 0.0000 0.0000 0.1428 ( 1861 PWs) bands (ev): -18.7139 -18.7139 -17.5800 -17.5800 -16.6608 -16.6608 -16.6607 -16.6607 -3.7968 -3.7968 -2.7027 -2.7027 -2.3386 -2.3386 -1.1003 -1.1003 -1.0901 -1.0901 0.3226 0.3226 0.3354 0.3354 0.3827 0.3827 0.5584 0.5584 2.0206 2.0206 2.7043 2.7043 2.7047 2.7047 10.0409 10.0409 10.8057 10.8057 10.8074 10.8074 11.9428 11.9428 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 0.0000 0.0000 k = 0.0000 0.0000 0.2856 ( 1853 PWs) bands (ev): -18.4922 -18.4922 -17.8391 -17.8391 -16.6577 -16.6577 -16.6576 -16.6576 -3.7972 -3.7972 -2.9086 -2.9086 -1.7613 -1.7613 -0.9032 -0.9032 -0.8940 -0.8940 -0.0215 -0.0215 -0.0101 -0.0101 0.0805 0.0805 0.6920 0.6920 1.6323 1.6323 2.7568 2.7568 2.7572 2.7572 10.5487 10.5487 11.0673 11.0673 11.0684 11.0684 12.6757 12.6757 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 0.0000 0.0000 k = 0.0000 0.0000-0.4283 ( 1872 PWs) bands (ev): -18.1750 -18.1750 -18.1750 -18.1750 -16.6561 -16.6561 -16.6561 -16.6561 -3.4643 -3.4643 -3.4643 -3.4643 -0.7613 -0.7613 -0.7613 -0.7613 -0.7174 -0.7174 -0.7173 -0.7173 -0.2640 -0.2640 -0.2640 -0.2640 1.1427 1.1427 1.1427 1.1427 2.7781 2.7781 2.7781 2.7781 11.2007 11.2007 11.2008 11.2008 11.5351 11.5351 11.5353 11.5353 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 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 1863 PWs) bands (ev): -18.7137 -18.7137 -17.4956 -17.4956 -16.7142 -16.7142 -16.6763 -16.6763 -3.3274 -3.3274 -3.2699 -3.2699 -2.2004 -2.2004 -1.5314 -1.5314 -1.1893 -1.1893 0.1592 0.1592 0.1831 0.1831 0.3565 0.3565 0.9597 0.9597 2.3838 2.3838 2.7000 2.7000 2.7394 2.7394 10.1768 10.1768 10.8028 10.8028 10.8272 10.8272 11.8423 11.8423 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 0.0000 0.0000 k = 0.0000 0.1429 0.1428 ( 1864 PWs) bands (ev): -18.6379 -18.6379 -17.5811 -17.5811 -16.7150 -16.7150 -16.6790 -16.6790 -3.7061 -3.7061 -2.6017 -2.6017 -2.4454 -2.4454 -1.4222 -1.4222 -1.1682 -1.1682 -0.0560 -0.0560 0.0679 0.0679 0.4879 0.4879 1.0052 1.0052 2.2272 2.2272 2.7070 2.7070 2.7124 2.7124 10.2659 10.2659 10.9378 10.9378 10.9451 10.9451 12.2640 12.2640 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 0.0000 0.0000 k = 0.0000 0.1429 0.2856 ( 1868 PWs) bands (ev): -18.4263 -18.4263 -17.8146 -17.8146 -16.7110 -16.7110 -16.6872 -16.6872 -3.7637 -3.7637 -2.9874 -2.9874 -1.7957 -1.7957 -1.0645 -1.0645 -1.0555 -1.0555 -0.4174 -0.4174 -0.2019 -0.2019 0.2866 0.2866 1.2077 1.2077 1.9148 1.9148 2.6570 2.6570 2.7144 2.7144 10.6961 10.6961 11.1737 11.1737 11.2370 11.2370 12.6354 12.6354 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 0.0000 0.0000 k = 0.0000 0.1429-0.4283 ( 1862 PWs) bands (ev): -18.1264 -18.1264 -18.1264 -18.1264 -16.6996 -16.6996 -16.6996 -16.6996 -3.4937 -3.4937 -3.4926 -3.4926 -1.2005 -1.2005 -1.1970 -1.1970 -0.4987 -0.4987 -0.4928 -0.4928 -0.3755 -0.3755 -0.3739 -0.3739 1.5488 1.5488 1.5500 1.5500 2.6796 2.6796 2.6826 2.6826 11.2116 11.2116 11.2183 11.2183 11.7158 11.7158 11.7195 11.7195 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 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 1860 PWs) bands (ev): -18.4903 -18.4903 -17.5855 -17.5855 -16.8069 -16.8069 -16.7173 -16.7173 -2.9990 -2.9990 -2.8893 -2.8893 -2.4360 -2.4360 -2.0900 -2.0900 -1.4226 -1.4226 -0.4155 -0.4155 -0.1870 -0.1870 0.0350 0.0350 1.6442 1.6442 2.6026 2.6026 2.7702 2.7702 2.8390 2.8390 10.7052 10.7052 11.2084 11.2084 11.2479 11.2479 12.8712 12.8712 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 0.0000 0.0000 k = 0.0000 0.2857 0.1428 ( 1868 PWs) bands (ev): -18.4251 -18.4251 -17.6295 -17.6295 -16.8217 -16.8217 -16.7313 -16.7313 -3.4557 -3.4557 -2.6818 -2.6818 -2.3868 -2.3868 -1.7895 -1.7895 -1.5180 -1.5180 -0.3819 -0.3819 -0.0800 -0.0800 0.0080 0.0080 1.6795 1.6795 2.2717 2.2717 2.7638 2.7638 2.9411 2.9411 10.7444 10.7444 11.3269 11.3269 11.3929 11.3929 12.9238 12.9238 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 0.0000 0.0000 k = 0.0000 0.2857 0.2856 ( 1864 PWs) bands (ev): -18.2461 -18.2461 -17.7738 -17.7738 -16.8343 -16.8343 -16.7684 -16.7684 -3.6763 -3.6763 -3.1855 -3.1855 -2.0162 -2.0162 -1.5291 -1.5291 -0.9965 -0.9965 -0.6161 -0.6161 -0.3382 -0.3382 0.3074 0.3074 1.7523 1.7523 1.8563 1.8563 2.7529 2.7529 2.9033 2.9033 10.9519 10.9519 11.4329 11.4329 11.7652 11.7652 12.5110 12.5110 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 0.0000 0.0000 k = 0.0000 0.2857-0.4283 ( 1864 PWs) bands (ev): -18.0033 -18.0033 -18.0032 -18.0032 -16.8118 -16.8118 -16.8117 -16.8117 -3.5721 -3.5721 -3.5706 -3.5706 -1.6777 -1.6777 -1.6761 -1.6761 -0.6622 -0.6622 -0.6613 -0.6613 -0.0896 -0.0896 -0.0828 -0.0828 1.7663 1.7663 1.7779 1.7779 2.7869 2.7869 2.7996 2.7996 11.2804 11.2804 11.2907 11.2907 12.1152 12.1152 12.1216 12.1216 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 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 1874 PWs) bands (ev): -18.1680 -18.1680 -17.8283 -17.8283 -16.8267 -16.8267 -16.7773 -16.7773 -2.5811 -2.5811 -2.5731 -2.5731 -2.4314 -2.4314 -2.2009 -2.2009 -1.9627 -1.9627 -1.3349 -1.3349 -0.2254 -0.2254 -0.1077 -0.1077 2.1887 2.1887 2.5283 2.5283 2.8440 2.8440 2.8768 2.8768 11.4352 11.4352 11.6489 11.6489 11.6693 11.6693 12.2698 12.2698 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 0.0000 0.0000 k = 0.0000 0.4286 0.1428 ( 1859 PWs) bands (ev): -18.1229 -18.1229 -17.8188 -17.8188 -16.8573 -16.8573 -16.8044 -16.8044 -3.1332 -3.1332 -2.9013 -2.9013 -2.3575 -2.3575 -2.0561 -2.0561 -1.4574 -1.4574 -0.7535 -0.7535 -0.3426 -0.3426 -0.2220 -0.2220 2.0629 2.0629 2.2030 2.2030 2.9182 2.9182 3.0476 3.0476 11.3216 11.3216 11.6459 11.6459 11.8958 11.8958 12.3074 12.3074 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 0.0000 0.0000 k = 0.0000 0.4286 0.2856 ( 1876 PWs) bands (ev): -18.0079 -18.0079 -17.8182 -17.8182 -16.9143 -16.9143 -16.8694 -16.8694 -3.5570 -3.5570 -3.3982 -3.3982 -2.1470 -2.1470 -1.9663 -1.9663 -0.6345 -0.6345 -0.5949 -0.5949 -0.3897 -0.3897 -0.0027 -0.0027 1.6988 1.6988 1.7758 1.7758 3.0451 3.0451 3.1585 3.1585 11.2792 11.2792 11.5290 11.5290 12.2525 12.2525 12.4216 12.4216 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 0.0000 0.0000 k = 0.0000 0.4286-0.4283 ( 1858 PWs) bands (ev): -17.8827 -17.8827 -17.8825 -17.8825 -16.9239 -16.9239 -16.9239 -16.9239 -3.6467 -3.6467 -3.6451 -3.6451 -1.9530 -1.9530 -1.9513 -1.9513 -0.7107 -0.7107 -0.7101 -0.7101 0.1641 0.1641 0.1684 0.1684 1.4853 1.4853 1.5006 1.5006 3.1328 3.1328 3.1470 3.1470 11.3615 11.3615 11.3737 11.3737 12.4521 12.4521 12.4607 12.4607 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 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 1864 PWs) bands (ev): -18.6368 -18.6368 -17.5028 -17.5028 -16.7476 -16.7476 -16.7092 -16.7092 -3.2313 -3.2313 -3.1815 -3.1815 -2.2624 -2.2624 -1.6568 -1.6568 -1.4403 -1.4403 -0.0622 -0.0622 0.1022 0.1022 0.1411 0.1411 1.3183 1.3183 2.5388 2.5388 2.6349 2.6349 2.8805 2.8805 10.3650 10.3650 10.7812 10.7812 11.1327 11.1327 12.1993 12.1993 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 0.0000 0.0000 k = 0.1429 0.1429 0.1428 ( 1861 PWs) bands (ev): -18.5643 -18.5643 -17.5785 -17.5785 -16.7457 -16.7457 -16.7183 -16.7183 -3.6593 -3.6593 -2.5835 -2.5835 -2.4107 -2.4107 -1.5884 -1.5884 -1.4071 -1.4071 -0.2141 -0.2141 -0.1032 -0.1032 0.3716 0.3716 1.3700 1.3700 2.4722 2.4722 2.6884 2.6884 2.7287 2.7287 10.4136 10.4136 10.9768 10.9768 11.2178 11.2178 12.5085 12.5085 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 0.0000 0.0000 k = 0.1429 0.1429 0.2856 ( 1869 PWs) bands (ev): -18.3628 -18.3628 -17.7901 -17.7901 -16.7417 -16.7417 -16.7328 -16.7328 -3.8112 -3.8112 -2.9492 -2.9492 -1.8862 -1.8862 -1.3935 -1.3935 -1.0477 -1.0477 -0.5692 -0.5692 -0.3618 -0.3618 0.3787 0.3787 1.5485 1.5485 2.2483 2.2483 2.4731 2.4731 2.8034 2.8034 10.7208 10.7208 11.3068 11.3068 11.3972 11.3972 12.5333 12.5333 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 0.0000 0.0000 k = 0.1429 0.1429-0.4283 ( 1856 PWs) bands (ev): -18.0812 -18.0812 -18.0782 -18.0782 -16.7397 -16.7397 -16.7385 -16.7385 -3.7763 -3.7763 -3.2314 -3.2314 -1.6191 -1.6191 -1.1947 -1.1947 -0.8446 -0.8446 -0.8189 -0.8189 -0.1346 -0.1346 -0.0784 -0.0784 1.7340 1.7340 2.0438 2.0438 2.3863 2.3863 2.8519 2.8519 11.1049 11.1049 11.3866 11.3866 11.4915 11.4915 12.1362 12.1362 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 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 1870 PWs) bands (ev): -18.4207 -18.4207 -17.5721 -17.5721 -16.8399 -16.8399 -16.7565 -16.7565 -3.1152 -3.1152 -2.7571 -2.7571 -2.3638 -2.3638 -2.1764 -2.1764 -1.6475 -1.6475 -0.4672 -0.4672 -0.3583 -0.3583 -0.1418 -0.1418 2.0264 2.0264 2.5106 2.5106 2.9009 2.9009 2.9404 2.9404 10.8553 10.8553 11.1412 11.1412 11.5773 11.5773 12.9690 12.9691 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 0.0000 0.0000 k = 0.1429 0.2857 0.1428 ( 1864 PWs) bands (ev): -18.3588 -18.3588 -17.6136 -17.6136 -16.8477 -16.8477 -16.7734 -16.7734 -3.5325 -3.5325 -2.6495 -2.6495 -2.3325 -2.3325 -1.9079 -1.9079 -1.6472 -1.6472 -0.5207 -0.5207 -0.2741 -0.2741 -0.0983 -0.0983 2.0521 2.0521 2.4873 2.4873 2.7351 2.7351 3.0164 3.0164 10.7792 10.7792 11.4001 11.4001 11.6321 11.6321 12.6324 12.6324 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 0.0000 0.0000 k = 0.1429 0.2857 0.2856 ( 1858 PWs) bands (ev): -18.1895 -18.1895 -17.7478 -17.7478 -16.8559 -16.8559 -16.8086 -16.8086 -3.8555 -3.8555 -3.0576 -3.0576 -2.0970 -2.0970 -1.6979 -1.6979 -1.1811 -1.1811 -0.6323 -0.6323 -0.5276 -0.5276 0.2662 0.2662 2.0166 2.0166 2.3440 2.3440 2.6935 2.6935 3.0125 3.0125 10.8904 10.8904 11.5328 11.5328 11.7985 11.7985 12.3679 12.3679 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 0.0000 0.0000 k = 0.1429 0.2857-0.4283 ( 1852 PWs) bands (ev): -17.9636 -17.9636 -17.9593 -17.9593 -16.8426 -16.8426 -16.8405 -16.8405 -3.9455 -3.9455 -3.2625 -3.2625 -1.9299 -1.9299 -1.5477 -1.5477 -1.3214 -1.3214 -0.7312 -0.7312 -0.0076 -0.0076 0.0610 0.0610 1.9123 1.9123 2.3689 2.3689 2.6616 2.6616 3.0036 3.0036 11.1607 11.1607 11.2947 11.2947 11.8660 11.8660 12.3768 12.3768 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 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 1865 PWs) bands (ev): -18.1109 -18.1109 -17.7898 -17.7898 -16.8654 -16.8654 -16.8174 -16.8174 -2.9313 -2.9313 -2.6466 -2.6466 -2.2824 -2.2824 -2.0966 -2.0966 -1.9770 -1.9770 -1.2843 -1.2843 -0.4530 -0.4530 -0.3196 -0.3196 2.6053 2.6053 2.6358 2.6358 2.7976 2.7976 2.9356 2.9356 11.5146 11.5146 11.6668 11.6668 11.8655 11.8655 12.2485 12.2485 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 0.0000 0.0000 k = 0.1429 0.4286 0.1428 ( 1868 PWs) bands (ev): -18.0689 -18.0689 -17.7823 -17.7823 -16.8895 -16.8895 -16.8423 -16.8423 -3.3207 -3.3207 -2.9921 -2.9921 -2.2702 -2.2702 -2.0320 -2.0320 -1.4717 -1.4717 -0.8176 -0.8176 -0.5648 -0.5648 -0.4077 -0.4077 2.4238 2.4238 2.4739 2.4739 2.9043 2.9043 3.1136 3.1136 11.3153 11.3153 11.7450 11.7450 11.9597 11.9597 12.2322 12.2322 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 0.0000 0.0000 k = 0.1429 0.4286 0.2856 ( 1861 PWs) bands (ev): -17.9621 -17.9621 -17.7846 -17.7846 -16.9359 -16.9359 -16.8991 -16.8991 -3.7531 -3.7531 -3.4463 -3.4463 -2.0752 -2.0752 -1.8938 -1.8938 -1.1743 -1.1743 -0.8497 -0.8497 -0.3369 -0.3369 0.0028 0.0028 2.0899 2.0899 2.2446 2.2446 3.0928 3.0928 3.2466 3.2466 11.2139 11.2139 11.5101 11.5101 12.1856 12.1856 12.3130 12.3130 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 0.0000 0.0000 k = 0.1429 0.4286-0.4283 ( 1858 PWs) bands (ev): -17.8470 -17.8470 -17.8447 -17.8447 -16.9454 -16.9454 -16.9441 -16.9441 -3.9052 -3.9052 -3.6273 -3.6273 -1.9205 -1.9205 -1.7157 -1.7157 -1.4080 -1.4080 -1.0262 -1.0262 0.1604 0.1604 0.1851 0.1851 1.8837 1.8837 2.1249 2.1249 3.1773 3.1773 3.2720 3.2720 11.2775 11.2775 11.3080 11.3080 12.2391 12.2391 12.4058 12.4058 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 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 1862 PWs) bands (ev): -18.2269 -18.2269 -17.5722 -17.5722 -16.9332 -16.9332 -16.8330 -16.8330 -3.2360 -3.2360 -2.4671 -2.4671 -2.3792 -2.3792 -2.3529 -2.3529 -2.0300 -2.0300 -0.6985 -0.6985 -0.5532 -0.5532 -0.3981 -0.3981 2.2549 2.2549 2.7623 2.7623 2.7752 2.7752 3.4325 3.4325 11.2325 11.2325 11.4274 11.4274 11.9936 11.9936 12.6299 12.6299 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 0.0000 0.0000 k = 0.2857 0.2857 0.1428 ( 1861 PWs) bands (ev): -18.1753 -18.1753 -17.6011 -17.6011 -16.9303 -16.9303 -16.8553 -16.8553 -3.6160 -3.6160 -2.7234 -2.7234 -2.3398 -2.3398 -2.2637 -2.2637 -1.5956 -1.5956 -0.7101 -0.7101 -0.5550 -0.5550 -0.3122 -0.3122 2.4113 2.4113 2.7005 2.7005 2.8038 2.8038 3.4131 3.4131 10.9982 10.9982 11.7067 11.7067 12.0122 12.0122 12.2682 12.2682 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 0.0000 0.0000 k = 0.2857 0.2857 0.2856 ( 1861 PWs) bands (ev): -18.0365 -18.0365 -17.6963 -17.6963 -16.9246 -16.9246 -16.8982 -16.8982 -4.0262 -4.0262 -3.1548 -3.1548 -2.3072 -2.3072 -2.0617 -2.0617 -1.2503 -1.2503 -0.8307 -0.8307 -0.5376 -0.5376 0.1512 0.1512 2.5098 2.5098 2.6645 2.6645 2.8896 2.8896 3.3681 3.3681 10.9120 10.9120 11.4859 11.4859 12.0548 12.0548 12.2088 12.2088 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 0.0000 0.0000 k = 0.2857 0.2857-0.4283 ( 1854 PWs) bands (ev): -17.8591 -17.8591 -17.8530 -17.8530 -16.9218 -16.9218 -16.9184 -16.9184 -4.1698 -4.1698 -3.3380 -3.3380 -2.2882 -2.2882 -1.8113 -1.8113 -1.5333 -1.5333 -0.9566 -0.9566 0.0089 0.0089 0.1719 0.1719 2.3766 2.3766 2.7569 2.7569 2.9560 2.9560 3.3408 3.3408 11.0404 11.0404 11.1261 11.1261 12.0791 12.0791 12.3123 12.3123 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 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 1873 PWs) bands (ev): -17.9562 -17.9562 -17.6977 -17.6977 -16.9754 -16.9754 -16.9173 -16.9173 -3.1721 -3.1721 -2.8712 -2.8712 -2.4242 -2.4242 -2.2495 -2.2495 -1.8140 -1.8140 -1.1895 -1.1895 -0.6165 -0.6165 -0.5058 -0.5058 2.2635 2.2635 2.4962 2.4962 3.3699 3.3699 3.6120 3.6120 11.7052 11.7052 11.9189 11.9189 12.1804 12.1804 12.1913 12.1913 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 0.0000 0.0000 k = 0.2857 0.4286 0.1428 ( 1866 PWs) bands (ev): -17.9236 -17.9236 -17.6953 -17.6953 -16.9825 -16.9825 -16.9360 -16.9360 -3.5168 -3.5168 -3.1701 -3.1701 -2.4332 -2.4332 -2.3018 -2.3018 -1.3204 -1.3204 -0.9271 -0.9271 -0.6567 -0.6567 -0.5321 -0.5321 2.4027 2.4027 2.5403 2.5403 3.3939 3.3939 3.6172 3.6172 11.3993 11.3993 11.8092 11.8092 12.1223 12.1223 12.2548 12.2548 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 0.0000 0.0000 k = 0.2857 0.4286 0.2856 ( 1855 PWs) bands (ev): -17.8416 -17.8416 -17.7040 -17.7040 -16.9977 -16.9977 -16.9756 -16.9756 -3.9571 -3.9571 -3.6075 -3.6075 -2.4278 -2.4278 -2.2002 -2.2002 -1.2833 -1.2833 -1.0051 -1.0051 -0.2762 -0.2762 -0.0144 -0.0144 2.5513 2.5513 2.6209 2.6209 3.4598 3.4598 3.6299 3.6299 11.0816 11.0816 11.3023 11.3023 12.2459 12.2459 12.2725 12.2725 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 0.0000 0.0000 k = 0.2857 0.4286-0.4283 ( 1856 PWs) bands (ev): -17.7554 -17.7554 -17.7521 -17.7521 -17.0022 -17.0022 -17.0002 -17.0002 -4.1231 -4.1231 -3.7821 -3.7821 -2.4195 -2.4195 -2.1038 -2.1038 -1.4560 -1.4560 -1.1113 -1.1113 0.1243 0.1243 0.2049 0.2049 2.5197 2.5197 2.6951 2.6951 3.5054 3.5054 3.6338 3.6338 10.9791 10.9791 11.0672 11.0672 12.2714 12.2714 12.2880 12.2880 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 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 1866 PWs) bands (ev): -17.7601 -17.7601 -17.6458 -17.6458 -17.0764 -17.0764 -17.0351 -17.0351 -3.1723 -3.1723 -2.9573 -2.9573 -2.7871 -2.7871 -2.6096 -2.6096 -1.4577 -1.4577 -1.2102 -1.2102 -0.5758 -0.5758 -0.5199 -0.5199 2.0392 2.0392 2.1568 2.1568 3.9155 3.9155 4.0058 4.0058 11.9147 11.9147 12.0795 12.0795 12.2711 12.2711 12.3994 12.3994 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 0.0000 0.0000 k = 0.4286 0.4286 0.1428 ( 1873 PWs) bands (ev): -17.7432 -17.7432 -17.6442 -17.6442 -17.0728 -17.0728 -17.0411 -17.0411 -3.4958 -3.4958 -3.2978 -3.2978 -2.8132 -2.8132 -2.6633 -2.6633 -1.0227 -1.0227 -0.8304 -0.8304 -0.6613 -0.6613 -0.6141 -0.6141 2.2624 2.2624 2.3364 2.3364 3.9212 3.9212 4.0047 4.0047 11.5605 11.5605 11.7077 11.7077 12.3301 12.3301 12.3975 12.3975 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 0.0000 0.0000 k = 0.4286 0.4286 0.2856 ( 1869 PWs) bands (ev): -17.7032 -17.7032 -17.6460 -17.6460 -17.0657 -17.0657 -17.0540 -17.0540 -3.9453 -3.9453 -3.7627 -3.7627 -2.8695 -2.8695 -2.7079 -2.7079 -1.0301 -1.0301 -0.8839 -0.8839 -0.2007 -0.2007 -0.0847 -0.0847 2.6383 2.6383 2.6546 2.6546 3.9354 3.9354 4.0012 4.0012 11.0105 11.0105 11.0854 11.0854 12.3582 12.3582 12.3936 12.3936 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 0.0000 0.0000 k = 0.4286 0.4286-0.4283 ( 1860 PWs) bands (ev): -17.6657 -17.6657 -17.6639 -17.6639 -17.0622 -17.0622 -17.0610 -17.0610 -4.1211 -4.1211 -3.9445 -3.9445 -2.8996 -2.8996 -2.7271 -2.7271 -1.1200 -1.1200 -0.9748 -0.9748 0.1307 0.1307 0.1815 0.1815 2.7652 2.7652 2.8322 2.8322 3.9453 3.9453 3.9979 3.9979 10.7584 10.7584 10.8161 10.8161 12.3630 12.3630 12.3917 12.3917 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 0.0000 0.0000 k =-0.1429 0.1429-0.0000 ( 1864 PWs) bands (ev): -18.6368 -18.6368 -17.5028 -17.5028 -16.7476 -16.7476 -16.7093 -16.7093 -3.2314 -3.2314 -3.1815 -3.1815 -2.2624 -2.2624 -1.6568 -1.6568 -1.4403 -1.4403 -0.0622 -0.0622 0.1023 0.1023 0.1411 0.1411 1.3183 1.3183 2.5388 2.5388 2.6349 2.6349 2.8805 2.8805 10.3650 10.3650 10.7813 10.7813 11.1327 11.1327 12.1993 12.1993 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 0.0000 0.0000 k =-0.1429 0.1429-0.1428 ( 1861 PWs) bands (ev): -18.5643 -18.5643 -17.5785 -17.5785 -16.7456 -16.7456 -16.7184 -16.7184 -3.6593 -3.6593 -2.5835 -2.5835 -2.4107 -2.4107 -1.5884 -1.5884 -1.4071 -1.4071 -0.2141 -0.2141 -0.1031 -0.1031 0.3716 0.3716 1.3700 1.3700 2.4722 2.4722 2.6884 2.6884 2.7287 2.7287 10.4136 10.4136 10.9768 10.9768 11.2178 11.2178 12.5085 12.5085 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 0.0000 0.0000 k =-0.1429 0.1429-0.2856 ( 1869 PWs) bands (ev): -18.3628 -18.3628 -17.7901 -17.7901 -16.7417 -16.7417 -16.7329 -16.7329 -3.8112 -3.8112 -2.9492 -2.9492 -1.8862 -1.8862 -1.3935 -1.3935 -1.0477 -1.0477 -0.5692 -0.5692 -0.3618 -0.3618 0.3787 0.3787 1.5485 1.5485 2.2483 2.2483 2.4731 2.4731 2.8034 2.8034 10.7208 10.7208 11.3068 11.3068 11.3972 11.3972 12.5334 12.5334 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 0.0000 0.0000 k =-0.1429 0.1429 0.4283 ( 1856 PWs) bands (ev): -18.0811 -18.0811 -18.0782 -18.0782 -16.7397 -16.7397 -16.7385 -16.7385 -3.7763 -3.7763 -3.2314 -3.2314 -1.6191 -1.6191 -1.1947 -1.1947 -0.8446 -0.8446 -0.8188 -0.8188 -0.1347 -0.1347 -0.0783 -0.0783 1.7340 1.7340 2.0437 2.0437 2.3863 2.3863 2.8519 2.8519 11.1050 11.1050 11.3864 11.3864 11.4915 11.4915 12.1364 12.1364 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 0.0000 0.0000 k =-0.1429 0.2857-0.0000 ( 1870 PWs) bands (ev): -18.4207 -18.4207 -17.5721 -17.5721 -16.8398 -16.8398 -16.7566 -16.7566 -3.1153 -3.1153 -2.7571 -2.7571 -2.3638 -2.3638 -2.1764 -2.1764 -1.6475 -1.6475 -0.4672 -0.4672 -0.3583 -0.3583 -0.1418 -0.1418 2.0264 2.0264 2.5106 2.5106 2.9009 2.9009 2.9404 2.9404 10.8553 10.8553 11.1413 11.1413 11.5772 11.5772 12.9691 12.9691 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 0.0000 0.0000 k =-0.1429 0.2857-0.1428 ( 1864 PWs) bands (ev): -18.3588 -18.3588 -17.6136 -17.6136 -16.8477 -16.8477 -16.7734 -16.7734 -3.5325 -3.5325 -2.6495 -2.6495 -2.3325 -2.3325 -1.9079 -1.9079 -1.6472 -1.6472 -0.5207 -0.5207 -0.2740 -0.2740 -0.0983 -0.0983 2.0521 2.0521 2.4873 2.4873 2.7351 2.7351 3.0164 3.0164 10.7792 10.7792 11.4001 11.4001 11.6320 11.6320 12.6325 12.6325 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 0.0000 0.0000 k =-0.1429 0.2857-0.2856 ( 1858 PWs) bands (ev): -18.1895 -18.1895 -17.7478 -17.7478 -16.8559 -16.8559 -16.8086 -16.8086 -3.8555 -3.8555 -3.0576 -3.0576 -2.0970 -2.0970 -1.6979 -1.6979 -1.1811 -1.1811 -0.6323 -0.6323 -0.5275 -0.5275 0.2662 0.2662 2.0166 2.0166 2.3440 2.3440 2.6935 2.6935 3.0125 3.0125 10.8904 10.8904 11.5328 11.5328 11.7985 11.7985 12.3680 12.3680 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 0.0000 0.0000 k =-0.1429 0.2857 0.4283 ( 1852 PWs) bands (ev): -17.9636 -17.9636 -17.9593 -17.9593 -16.8425 -16.8425 -16.8405 -16.8405 -3.9454 -3.9454 -3.2625 -3.2625 -1.9299 -1.9299 -1.5477 -1.5477 -1.3214 -1.3214 -0.7311 -0.7311 -0.0075 -0.0075 0.0610 0.0610 1.9123 1.9123 2.3689 2.3689 2.6616 2.6616 3.0036 3.0036 11.1608 11.1608 11.2946 11.2946 11.8659 11.8659 12.3769 12.3769 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 0.0000 0.0000 k =-0.1429 0.4286-0.0000 ( 1865 PWs) bands (ev): -18.1110 -18.1110 -17.7898 -17.7898 -16.8654 -16.8654 -16.8174 -16.8174 -2.9313 -2.9313 -2.6466 -2.6466 -2.2823 -2.2823 -2.0966 -2.0966 -1.9770 -1.9770 -1.2843 -1.2843 -0.4530 -0.4530 -0.3196 -0.3196 2.6053 2.6053 2.6358 2.6358 2.7976 2.7976 2.9356 2.9356 11.5146 11.5146 11.6669 11.6669 11.8654 11.8654 12.2485 12.2485 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 0.0000 0.0000 k =-0.1429 0.4286-0.1428 ( 1868 PWs) bands (ev): -18.0689 -18.0689 -17.7822 -17.7822 -16.8895 -16.8895 -16.8423 -16.8423 -3.3207 -3.3207 -2.9922 -2.9922 -2.2702 -2.2702 -2.0320 -2.0320 -1.4717 -1.4717 -0.8176 -0.8176 -0.5648 -0.5648 -0.4077 -0.4077 2.4238 2.4238 2.4739 2.4739 2.9043 2.9043 3.1136 3.1136 11.3154 11.3154 11.7450 11.7450 11.9597 11.9597 12.2322 12.2322 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 0.0000 0.0000 k =-0.1429 0.4286-0.2856 ( 1861 PWs) bands (ev): -17.9621 -17.9621 -17.7846 -17.7846 -16.9359 -16.9359 -16.8991 -16.8991 -3.7531 -3.7531 -3.4463 -3.4463 -2.0752 -2.0752 -1.8938 -1.8938 -1.1743 -1.1743 -0.8497 -0.8497 -0.3369 -0.3369 0.0028 0.0028 2.0899 2.0899 2.2446 2.2446 3.0928 3.0928 3.2466 3.2466 11.2139 11.2139 11.5101 11.5101 12.1855 12.1855 12.3131 12.3131 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 0.0000 0.0000 k =-0.1429 0.4286 0.4283 ( 1858 PWs) bands (ev): -17.8470 -17.8470 -17.8447 -17.8447 -16.9453 -16.9453 -16.9441 -16.9441 -3.9052 -3.9052 -3.6273 -3.6273 -1.9205 -1.9205 -1.7157 -1.7157 -1.4080 -1.4080 -1.0262 -1.0262 0.1605 0.1605 0.1851 0.1851 1.8838 1.8838 2.1249 2.1249 3.1773 3.1773 3.2720 3.2720 11.2776 11.2776 11.3079 11.3079 12.2390 12.2390 12.4059 12.4059 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 0.0000 0.0000 k =-0.2857 0.2857-0.0000 ( 1862 PWs) bands (ev): -18.2270 -18.2270 -17.5722 -17.5722 -16.9332 -16.9332 -16.8330 -16.8330 -3.2360 -3.2360 -2.4671 -2.4671 -2.3792 -2.3792 -2.3529 -2.3529 -2.0300 -2.0300 -0.6984 -0.6984 -0.5532 -0.5532 -0.3981 -0.3981 2.2549 2.2549 2.7623 2.7623 2.7752 2.7752 3.4325 3.4325 11.2325 11.2325 11.4274 11.4274 11.9935 11.9935 12.6299 12.6299 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 0.0000 0.0000 k =-0.2857 0.2857-0.1428 ( 1861 PWs) bands (ev): -18.1753 -18.1753 -17.6011 -17.6011 -16.9303 -16.9303 -16.8553 -16.8553 -3.6161 -3.6161 -2.7234 -2.7234 -2.3398 -2.3398 -2.2637 -2.2637 -1.5956 -1.5956 -0.7100 -0.7100 -0.5550 -0.5550 -0.3122 -0.3122 2.4113 2.4113 2.7005 2.7005 2.8038 2.8038 3.4131 3.4131 10.9983 10.9983 11.7067 11.7067 12.0121 12.0121 12.2683 12.2683 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 0.0000 0.0000 k =-0.2857 0.2857-0.2856 ( 1861 PWs) bands (ev): -18.0365 -18.0365 -17.6963 -17.6963 -16.9246 -16.9246 -16.8982 -16.8982 -4.0262 -4.0262 -3.1548 -3.1548 -2.3072 -2.3072 -2.0616 -2.0616 -1.2503 -1.2503 -0.8307 -0.8307 -0.5376 -0.5376 0.1512 0.1512 2.5098 2.5098 2.6645 2.6645 2.8896 2.8896 3.3681 3.3681 10.9120 10.9120 11.4859 11.4859 12.0547 12.0547 12.2090 12.2090 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 0.0000 0.0000 k =-0.2857 0.2857 0.4283 ( 1854 PWs) bands (ev): -17.8591 -17.8591 -17.8530 -17.8530 -16.9217 -16.9217 -16.9185 -16.9185 -4.1698 -4.1698 -3.3381 -3.3381 -2.2883 -2.2883 -1.8113 -1.8113 -1.5333 -1.5333 -0.9566 -0.9566 0.0090 0.0090 0.1719 0.1719 2.3766 2.3766 2.7569 2.7569 2.9560 2.9560 3.3408 3.3408 11.0402 11.0402 11.1263 11.1263 12.0790 12.0790 12.3124 12.3124 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 0.0000 0.0000 k =-0.2857 0.4286-0.0000 ( 1873 PWs) bands (ev): -17.9562 -17.9562 -17.6977 -17.6977 -16.9753 -16.9753 -16.9173 -16.9173 -3.1721 -3.1721 -2.8712 -2.8712 -2.4242 -2.4242 -2.2495 -2.2495 -1.8140 -1.8140 -1.1895 -1.1895 -0.6165 -0.6165 -0.5058 -0.5058 2.2635 2.2635 2.4963 2.4963 3.3699 3.3699 3.6120 3.6120 11.7052 11.7052 11.9189 11.9189 12.1804 12.1804 12.1913 12.1913 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 0.0000 0.0000 k =-0.2857 0.4286-0.1428 ( 1866 PWs) bands (ev): -17.9236 -17.9236 -17.6953 -17.6953 -16.9825 -16.9825 -16.9360 -16.9360 -3.5168 -3.5168 -3.1701 -3.1701 -2.4332 -2.4332 -2.3018 -2.3018 -1.3204 -1.3204 -0.9270 -0.9270 -0.6567 -0.6567 -0.5321 -0.5321 2.4027 2.4027 2.5403 2.5403 3.3939 3.3939 3.6172 3.6172 11.3993 11.3993 11.8092 11.8092 12.1224 12.1224 12.2548 12.2548 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 0.0000 0.0000 k =-0.2857 0.4286-0.2856 ( 1855 PWs) bands (ev): -17.8416 -17.8416 -17.7040 -17.7040 -16.9976 -16.9976 -16.9757 -16.9757 -3.9571 -3.9571 -3.6075 -3.6075 -2.4278 -2.4278 -2.2001 -2.2001 -1.2833 -1.2833 -1.0051 -1.0051 -0.2762 -0.2762 -0.0144 -0.0144 2.5513 2.5513 2.6209 2.6209 3.4598 3.4598 3.6299 3.6299 11.0816 11.0816 11.3023 11.3023 12.2459 12.2459 12.2725 12.2725 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 0.0000 0.0000 k =-0.2857 0.4286 0.4283 ( 1856 PWs) bands (ev): -17.7553 -17.7553 -17.7521 -17.7521 -17.0021 -17.0021 -17.0002 -17.0002 -4.1231 -4.1231 -3.7821 -3.7821 -2.4195 -2.4195 -2.1038 -2.1038 -1.4560 -1.4560 -1.1113 -1.1113 0.1244 0.1244 0.2049 0.2049 2.5197 2.5197 2.6950 2.6950 3.5054 3.5054 3.6338 3.6338 10.9789 10.9789 11.0673 11.0673 12.2713 12.2713 12.2881 12.2881 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 0.0000 0.0000 k =-0.4286 0.4286 0.0000 ( 1866 PWs) bands (ev): -17.7601 -17.7601 -17.6457 -17.6457 -17.0763 -17.0763 -17.0351 -17.0351 -3.1723 -3.1723 -2.9572 -2.9572 -2.7871 -2.7871 -2.6096 -2.6096 -1.4577 -1.4577 -1.2101 -1.2101 -0.5758 -0.5758 -0.5199 -0.5199 2.0391 2.0391 2.1568 2.1568 3.9155 3.9155 4.0058 4.0058 11.9147 11.9147 12.0795 12.0795 12.2711 12.2711 12.3994 12.3994 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 0.0000 0.0000 k =-0.4286 0.4286-0.1428 ( 1873 PWs) bands (ev): -17.7432 -17.7432 -17.6442 -17.6442 -17.0728 -17.0728 -17.0412 -17.0412 -3.4958 -3.4958 -3.2978 -3.2978 -2.8133 -2.8133 -2.6633 -2.6633 -1.0227 -1.0227 -0.8304 -0.8304 -0.6613 -0.6613 -0.6141 -0.6141 2.2624 2.2624 2.3364 2.3364 3.9212 3.9212 4.0047 4.0047 11.5605 11.5605 11.7077 11.7077 12.3301 12.3301 12.3974 12.3974 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 0.0000 0.0000 k =-0.4286 0.4286-0.2856 ( 1869 PWs) bands (ev): -17.7032 -17.7032 -17.6460 -17.6460 -17.0657 -17.0657 -17.0541 -17.0541 -3.9453 -3.9453 -3.7627 -3.7627 -2.8696 -2.8696 -2.7079 -2.7079 -1.0301 -1.0301 -0.8839 -0.8839 -0.2006 -0.2006 -0.0847 -0.0847 2.6383 2.6383 2.6546 2.6546 3.9354 3.9354 4.0012 4.0012 11.0104 11.0104 11.0854 11.0854 12.3583 12.3583 12.3935 12.3935 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 0.0000 0.0000 k =-0.4286 0.4286 0.4283 ( 1860 PWs) bands (ev): -17.6657 -17.6657 -17.6639 -17.6639 -17.0622 -17.0622 -17.0610 -17.0610 -4.1211 -4.1211 -3.9445 -3.9445 -2.8996 -2.8996 -2.7270 -2.7270 -1.1200 -1.1200 -0.9748 -0.9748 0.1308 0.1308 0.1814 0.1814 2.7652 2.7652 2.8321 2.8321 3.9453 3.9453 3.9979 3.9979 10.7583 10.7583 10.8162 10.8162 12.3631 12.3631 12.3916 12.3916 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 0.0000 0.0000 the Fermi energy is 5.0421 ev ! total energy = -154.32487906 Ry Harris-Foulkes estimate = -154.32487907 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -43.67970399 Ry hartree contribution = 39.74994942 Ry xc contribution = -39.20167902 Ry ewald contribution = -111.19344548 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CO2.save init_run : 1.06s CPU 1.37s WALL ( 1 calls) electrons : 39.28s CPU 43.24s WALL ( 1 calls) Called by init_run: wfcinit : 0.86s CPU 0.92s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 35.02s CPU 38.44s WALL ( 15 calls) sum_band : 4.10s CPU 4.26s WALL ( 15 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 16 calls) v_h : 0.00s CPU 0.00s WALL ( 16 calls) v_xc : 0.03s CPU 0.03s WALL ( 16 calls) newd : 0.06s CPU 0.07s WALL ( 16 calls) mix_rho : 0.02s CPU 0.03s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.09s WALL ( 1984 calls) cegterg : 34.27s CPU 35.20s WALL ( 960 calls) Called by sum_band: sum_band:bec : 0.38s CPU 0.41s WALL ( 960 calls) addusdens : 0.03s CPU 0.04s WALL ( 15 calls) Called by *egterg: h_psi : 18.69s CPU 19.38s WALL ( 3394 calls) s_psi : 0.62s CPU 0.70s WALL ( 3394 calls) g_psi : 0.03s CPU 0.05s WALL ( 2370 calls) cdiaghg : 12.74s CPU 12.87s WALL ( 3330 calls) cegterg:over : 1.11s CPU 1.12s WALL ( 2370 calls) cegterg:upda : 0.69s CPU 0.68s WALL ( 2370 calls) cegterg:last : 0.30s CPU 0.32s WALL ( 974 calls) cdiaghg:chol : 0.59s CPU 0.67s WALL ( 3330 calls) cdiaghg:inve : 0.34s CPU 0.32s WALL ( 3330 calls) cdiaghg:para : 0.79s CPU 0.79s WALL ( 6660 calls) Called by h_psi: h_psi:vloc : 16.49s CPU 17.17s WALL ( 3394 calls) h_psi:vnl : 2.17s CPU 2.18s WALL ( 3394 calls) add_vuspsi : 0.88s CPU 0.88s WALL ( 3394 calls) General routines calbec : 1.68s CPU 1.71s WALL ( 4354 calls) fft : 0.07s CPU 0.08s WALL ( 480 calls) ffts : 0.02s CPU 0.01s WALL ( 124 calls) fftw : 18.05s CPU 18.88s WALL ( 520168 calls) interpolate : 0.04s CPU 0.03s WALL ( 124 calls) Parallel routines fft_scatter : 10.17s CPU 10.51s WALL ( 520772 calls) PWSCF : 42.52s CPU 51.24s WALL This run was terminated on: 17:10:36 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=