Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:35:56 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 41 41 11 1447 1447 219 Max 42 42 12 1451 1451 224 Sum 1481 1481 421 52141 52141 7969 bravais-lattice index = 14 lattice parameter (alat) = 6.7066 a.u. unit-cell volume = 368.3812 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 18.00 number of Kohn-Sham states= 26 kinetic-energy cutoff = 103.0000 Ry charge density cutoff = 412.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.706638 celldm(2)= 1.000000 celldm(3)= 1.221189 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 1.221189 ) 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 0.818874 ) 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 Li read from file: /users/gautes/Pseudo/Li.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 9da6379fed0e9079eb53e17c51ce5ca0 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1017 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Li 3.00 6.94100 Li( 1.00) 4 Sym. Ops., with inversion, found (note: 12 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,1,0] cryst. s( 2) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 2) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 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 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,1,0] -C2 -2 180 deg rotation - cart. axis [1,1,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,1,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,1,0] E Cartesian axes number of k points= 88 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 0.1364790), wk = 0.0068027 k( 3) = ( 0.0000000 0.0000000 0.2729580), wk = 0.0068027 k( 4) = ( 0.0000000 0.0000000 -0.4094370), wk = 0.0034014 k( 5) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0136054 k( 6) = ( 0.0000000 0.1428571 0.1364790), wk = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.2729580), wk = 0.0136054 k( 8) = ( 0.0000000 0.1428571 -0.4094370), wk = 0.0136054 k( 9) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0136054 k( 10) = ( 0.0000000 0.2857143 0.1364790), wk = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.2729580), wk = 0.0136054 k( 12) = ( 0.0000000 0.2857143 -0.4094370), wk = 0.0136054 k( 13) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0136054 k( 14) = ( 0.0000000 0.4285714 0.1364790), wk = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.2729580), wk = 0.0136054 k( 16) = ( 0.0000000 0.4285714 -0.4094370), wk = 0.0136054 k( 17) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0068027 k( 18) = ( 0.1428571 0.1428571 0.1364790), wk = 0.0136054 k( 19) = ( 0.1428571 0.1428571 0.2729580), wk = 0.0136054 k( 20) = ( 0.1428571 0.1428571 -0.4094370), wk = 0.0068027 k( 21) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0136054 k( 22) = ( 0.1428571 0.2857143 0.1364790), wk = 0.0136054 k( 23) = ( 0.1428571 0.2857143 0.2729580), wk = 0.0136054 k( 24) = ( 0.1428571 0.2857143 -0.4094370), wk = 0.0136054 k( 25) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0136054 k( 26) = ( 0.1428571 0.4285714 0.1364790), wk = 0.0136054 k( 27) = ( 0.1428571 0.4285714 0.2729580), wk = 0.0136054 k( 28) = ( 0.1428571 0.4285714 -0.4094370), wk = 0.0136054 k( 29) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0068027 k( 30) = ( 0.2857143 0.2857143 0.1364790), wk = 0.0136054 k( 31) = ( 0.2857143 0.2857143 0.2729580), wk = 0.0136054 k( 32) = ( 0.2857143 0.2857143 -0.4094370), wk = 0.0068027 k( 33) = ( 0.2857143 0.4285714 -0.0000000), wk = 0.0136054 k( 34) = ( 0.2857143 0.4285714 0.1364790), wk = 0.0136054 k( 35) = ( 0.2857143 0.4285714 0.2729580), wk = 0.0136054 k( 36) = ( 0.2857143 0.4285714 -0.4094370), wk = 0.0136054 k( 37) = ( 0.4285714 0.4285714 -0.0000000), wk = 0.0068027 k( 38) = ( 0.4285714 0.4285714 0.1364790), wk = 0.0136054 k( 39) = ( 0.4285714 0.4285714 0.2729580), wk = 0.0136054 k( 40) = ( 0.4285714 0.4285714 -0.4094370), wk = 0.0068027 k( 41) = ( 0.0000000 -0.1428571 0.1364790), wk = 0.0136054 k( 42) = ( 0.0000000 -0.1428571 0.2729580), wk = 0.0136054 k( 43) = ( 0.0000000 -0.2857143 0.1364790), wk = 0.0136054 k( 44) = ( 0.0000000 -0.2857143 0.2729580), wk = 0.0136054 k( 45) = ( 0.0000000 -0.4285714 0.1364790), wk = 0.0136054 k( 46) = ( 0.0000000 -0.4285714 0.2729580), wk = 0.0136054 k( 47) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0068027 k( 48) = ( 0.1428571 -0.1428571 0.1364790), wk = 0.0068027 k( 49) = ( -0.1428571 0.1428571 0.1364790), wk = 0.0068027 k( 50) = ( 0.1428571 -0.1428571 0.2729580), wk = 0.0068027 k( 51) = ( -0.1428571 0.1428571 0.2729580), wk = 0.0068027 k( 52) = ( 0.1428571 -0.1428571 -0.4094370), wk = 0.0068027 k( 53) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 54) = ( -0.1428571 -0.2857143 0.1364790), wk = 0.0136054 k( 55) = ( 0.2857143 -0.1428571 0.1364790), wk = 0.0136054 k( 56) = ( -0.2857143 0.1428571 0.1364790), wk = 0.0136054 k( 57) = ( -0.1428571 -0.2857143 0.2729580), wk = 0.0136054 k( 58) = ( 0.2857143 -0.1428571 0.2729580), wk = 0.0136054 k( 59) = ( -0.2857143 0.1428571 0.2729580), wk = 0.0136054 k( 60) = ( 0.2857143 -0.1428571 -0.4094370), wk = 0.0136054 k( 61) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 62) = ( -0.1428571 -0.4285714 0.1364790), wk = 0.0136054 k( 63) = ( 0.4285714 -0.1428571 0.1364790), wk = 0.0136054 k( 64) = ( -0.4285714 0.1428571 0.1364790), wk = 0.0136054 k( 65) = ( -0.1428571 -0.4285714 0.2729580), wk = 0.0136054 k( 66) = ( 0.4285714 -0.1428571 0.2729580), wk = 0.0136054 k( 67) = ( -0.4285714 0.1428571 0.2729580), wk = 0.0136054 k( 68) = ( 0.4285714 -0.1428571 -0.4094370), wk = 0.0136054 k( 69) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.2857143 0.1364790), wk = 0.0068027 k( 71) = ( -0.2857143 0.2857143 0.1364790), wk = 0.0068027 k( 72) = ( 0.2857143 -0.2857143 0.2729580), wk = 0.0068027 k( 73) = ( -0.2857143 0.2857143 0.2729580), wk = 0.0068027 k( 74) = ( 0.2857143 -0.2857143 -0.4094370), wk = 0.0068027 k( 75) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 76) = ( -0.2857143 -0.4285714 0.1364790), wk = 0.0136054 k( 77) = ( 0.4285714 -0.2857143 0.1364790), wk = 0.0136054 k( 78) = ( -0.4285714 0.2857143 0.1364790), wk = 0.0136054 k( 79) = ( -0.2857143 -0.4285714 0.2729580), wk = 0.0136054 k( 80) = ( 0.4285714 -0.2857143 0.2729580), wk = 0.0136054 k( 81) = ( -0.4285714 0.2857143 0.2729580), wk = 0.0136054 k( 82) = ( 0.4285714 -0.2857143 -0.4094370), wk = 0.0136054 k( 83) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0068027 k( 84) = ( 0.4285714 -0.4285714 0.1364790), wk = 0.0068027 k( 85) = ( -0.4285714 0.4285714 0.1364790), wk = 0.0068027 k( 86) = ( 0.4285714 -0.4285714 0.2729580), wk = 0.0068027 k( 87) = ( -0.4285714 0.4285714 0.2729580), wk = 0.0068027 k( 88) = ( 0.4285714 -0.4285714 -0.4094370), 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 = 0.0136054 k( 7) = ( 0.0000000 0.1428571 0.3333333), wk = 0.0136054 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 = 0.0136054 k( 11) = ( 0.0000000 0.2857143 0.3333333), wk = 0.0136054 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 = 0.0136054 k( 15) = ( 0.0000000 0.4285714 0.3333333), wk = 0.0136054 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 = 0.0136054 k( 23) = ( 0.1428571 0.2857143 0.3333333), wk = 0.0136054 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 = 0.0136054 k( 27) = ( 0.1428571 0.4285714 0.3333333), wk = 0.0136054 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 = 0.0136054 k( 35) = ( 0.2857143 0.4285714 0.3333333), wk = 0.0136054 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) = ( 0.0000000 -0.1428571 0.1666667), wk = 0.0136054 k( 42) = ( 0.0000000 -0.1428571 0.3333333), wk = 0.0136054 k( 43) = ( 0.0000000 -0.2857143 0.1666667), wk = 0.0136054 k( 44) = ( 0.0000000 -0.2857143 0.3333333), wk = 0.0136054 k( 45) = ( 0.0000000 -0.4285714 0.1666667), wk = 0.0136054 k( 46) = ( 0.0000000 -0.4285714 0.3333333), wk = 0.0136054 k( 47) = ( 0.1428571 -0.1428571 -0.0000000), wk = 0.0068027 k( 48) = ( 0.1428571 -0.1428571 0.1666667), wk = 0.0068027 k( 49) = ( -0.1428571 0.1428571 0.1666667), wk = 0.0068027 k( 50) = ( 0.1428571 -0.1428571 0.3333333), wk = 0.0068027 k( 51) = ( -0.1428571 0.1428571 0.3333333), wk = 0.0068027 k( 52) = ( 0.1428571 -0.1428571 -0.5000000), wk = 0.0068027 k( 53) = ( 0.2857143 -0.1428571 -0.0000000), wk = 0.0136054 k( 54) = ( -0.1428571 -0.2857143 0.1666667), wk = 0.0136054 k( 55) = ( 0.2857143 -0.1428571 0.1666667), wk = 0.0136054 k( 56) = ( -0.2857143 0.1428571 0.1666667), wk = 0.0136054 k( 57) = ( -0.1428571 -0.2857143 0.3333333), wk = 0.0136054 k( 58) = ( 0.2857143 -0.1428571 0.3333333), wk = 0.0136054 k( 59) = ( -0.2857143 0.1428571 0.3333333), wk = 0.0136054 k( 60) = ( 0.2857143 -0.1428571 -0.5000000), wk = 0.0136054 k( 61) = ( 0.4285714 -0.1428571 -0.0000000), wk = 0.0136054 k( 62) = ( -0.1428571 -0.4285714 0.1666667), wk = 0.0136054 k( 63) = ( 0.4285714 -0.1428571 0.1666667), wk = 0.0136054 k( 64) = ( -0.4285714 0.1428571 0.1666667), wk = 0.0136054 k( 65) = ( -0.1428571 -0.4285714 0.3333333), wk = 0.0136054 k( 66) = ( 0.4285714 -0.1428571 0.3333333), wk = 0.0136054 k( 67) = ( -0.4285714 0.1428571 0.3333333), wk = 0.0136054 k( 68) = ( 0.4285714 -0.1428571 -0.5000000), wk = 0.0136054 k( 69) = ( 0.2857143 -0.2857143 -0.0000000), wk = 0.0068027 k( 70) = ( 0.2857143 -0.2857143 0.1666667), wk = 0.0068027 k( 71) = ( -0.2857143 0.2857143 0.1666667), wk = 0.0068027 k( 72) = ( 0.2857143 -0.2857143 0.3333333), wk = 0.0068027 k( 73) = ( -0.2857143 0.2857143 0.3333333), wk = 0.0068027 k( 74) = ( 0.2857143 -0.2857143 -0.5000000), wk = 0.0068027 k( 75) = ( 0.4285714 -0.2857143 -0.0000000), wk = 0.0136054 k( 76) = ( -0.2857143 -0.4285714 0.1666667), wk = 0.0136054 k( 77) = ( 0.4285714 -0.2857143 0.1666667), wk = 0.0136054 k( 78) = ( -0.4285714 0.2857143 0.1666667), wk = 0.0136054 k( 79) = ( -0.2857143 -0.4285714 0.3333333), wk = 0.0136054 k( 80) = ( 0.4285714 -0.2857143 0.3333333), wk = 0.0136054 k( 81) = ( -0.4285714 0.2857143 0.3333333), wk = 0.0136054 k( 82) = ( 0.4285714 -0.2857143 -0.5000000), wk = 0.0136054 k( 83) = ( 0.4285714 -0.4285714 -0.0000000), wk = 0.0068027 k( 84) = ( 0.4285714 -0.4285714 0.1666667), wk = 0.0068027 k( 85) = ( -0.4285714 0.4285714 0.1666667), wk = 0.0068027 k( 86) = ( 0.4285714 -0.4285714 0.3333333), wk = 0.0068027 k( 87) = ( -0.4285714 0.4285714 0.3333333), wk = 0.0068027 k( 88) = ( 0.4285714 -0.4285714 -0.5000000), wk = 0.0068027 Dense grid: 52141 G-vectors FFT dimensions: ( 45, 45, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.15 Mb ( 380, 26) NL pseudopotentials 0.16 Mb ( 190, 56) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1450) G-vector shells 0.01 Mb ( 673) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.60 Mb ( 380, 104) Each subspace H/S matrix 0.01 Mb ( 26, 26) Each matrix 0.04 Mb ( 56, 2, 26) Arrays for rho mixing 0.49 Mb ( 4050, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 17.99078, renormalised to 18.00000 Starting wfc are 36 randomized atomic wfcs total cpu time spent up to now is 2.6 secs per-process dynamical memory: 22.2 Mb Self-consistent Calculation iteration # 1 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.2 total cpu time spent up to now is 7.5 secs total energy = -94.30848779 Ry Harris-Foulkes estimate = -94.49790775 Ry estimated scf accuracy < 0.29730800 Ry iteration # 2 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.65E-03, avg # of iterations = 3.2 total cpu time spent up to now is 12.9 secs total energy = -94.38643970 Ry Harris-Foulkes estimate = -94.49085314 Ry estimated scf accuracy < 0.21298525 Ry iteration # 3 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.18E-03, avg # of iterations = 1.1 total cpu time spent up to now is 16.4 secs total energy = -94.40098485 Ry Harris-Foulkes estimate = -94.41009338 Ry estimated scf accuracy < 0.01727396 Ry iteration # 4 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 4.1 total cpu time spent up to now is 22.8 secs total energy = -94.42140658 Ry Harris-Foulkes estimate = -94.44750223 Ry estimated scf accuracy < 0.05119061 Ry iteration # 5 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.60E-05, avg # of iterations = 3.1 total cpu time spent up to now is 28.1 secs total energy = -94.43192476 Ry Harris-Foulkes estimate = -94.43199709 Ry estimated scf accuracy < 0.00019128 Ry iteration # 6 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-06, avg # of iterations = 4.9 total cpu time spent up to now is 34.9 secs total energy = -94.43201407 Ry Harris-Foulkes estimate = -94.43208112 Ry estimated scf accuracy < 0.00013618 Ry iteration # 7 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.57E-07, avg # of iterations = 1.1 total cpu time spent up to now is 38.4 secs total energy = -94.43202432 Ry Harris-Foulkes estimate = -94.43202835 Ry estimated scf accuracy < 0.00001073 Ry iteration # 8 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-08, avg # of iterations = 4.0 total cpu time spent up to now is 44.0 secs total energy = -94.43204120 Ry Harris-Foulkes estimate = -94.43204449 Ry estimated scf accuracy < 0.00000860 Ry iteration # 9 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.78E-08, avg # of iterations = 1.0 total cpu time spent up to now is 47.5 secs total energy = -94.43204040 Ry Harris-Foulkes estimate = -94.43204167 Ry estimated scf accuracy < 0.00000201 Ry iteration # 10 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-08, avg # of iterations = 3.0 total cpu time spent up to now is 52.8 secs total energy = -94.43204196 Ry Harris-Foulkes estimate = -94.43204254 Ry estimated scf accuracy < 0.00000185 Ry iteration # 11 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 1.0 total cpu time spent up to now is 56.7 secs total energy = -94.43204192 Ry Harris-Foulkes estimate = -94.43204202 Ry estimated scf accuracy < 0.00000065 Ry iteration # 12 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61.6 secs total energy = -94.43204196 Ry Harris-Foulkes estimate = -94.43204202 Ry estimated scf accuracy < 0.00000012 Ry iteration # 13 ecut= 103.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.58E-10, avg # of iterations = 1.2 total cpu time spent up to now is 65.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6519 PWs) bands (ev): -43.6436 -43.6436 -43.5309 -43.5309 -17.0402 -17.0402 -16.5899 -16.5899 -2.8460 -2.8460 -2.8264 -2.8264 -2.4677 -2.4677 -1.5773 -1.5773 -1.5154 -1.5154 -1.4964 -1.4964 4.9782 4.9782 7.5327 7.5327 12.8794 12.8809 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 0.0116 0.0116 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1365 ( 6507 PWs) bands (ev): -43.6435 -43.6435 -43.5310 -43.5310 -17.0195 -17.0195 -16.6089 -16.6089 -2.8158 -2.8158 -2.7961 -2.7961 -2.4715 -2.4715 -1.7065 -1.7065 -1.5502 -1.5502 -1.5281 -1.5281 5.2656 5.2656 7.6489 7.6489 12.8385 12.8460 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 0.9936 0.9936 0.0016 0.0016 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2730 ( 6522 PWs) bands (ev): -43.6435 -43.6435 -43.5310 -43.5310 -16.9707 -16.9707 -16.6543 -16.6543 -2.7502 -2.7502 -2.7303 -2.7303 -2.4503 -2.4503 -1.9818 -1.9818 -1.6197 -1.6197 -1.5968 -1.5968 5.8750 5.8750 7.8511 7.8511 12.1242 12.1242 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 0.2095 0.2095 0.0469 0.0469 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.4094 ( 6498 PWs) bands (ev): -43.6434 -43.6434 -43.5310 -43.5310 -16.9399 -16.9399 -16.6835 -16.6835 -2.7140 -2.7140 -2.6942 -2.6942 -2.3985 -2.3985 -2.1537 -2.1537 -1.6574 -1.6574 -1.6344 -1.6344 6.2119 6.2119 7.9212 7.9212 11.9309 11.9309 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 0.8086 0.8086 0.4388 0.4388 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.0000 ( 6495 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -17.0201 -17.0201 -16.6139 -16.6139 -2.9137 -2.9137 -2.7591 -2.7591 -2.4366 -2.4366 -1.6712 -1.6712 -1.5631 -1.5631 -1.5396 -1.5396 5.2869 5.2869 7.8139 7.8139 12.3136 12.3136 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 0.9211 0.9211 0.0041 0.0041 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.1365 ( 6493 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -17.0011 -17.0011 -16.6306 -16.6306 -2.9610 -2.9610 -2.7311 -2.7311 -2.3797 -2.3797 -1.8201 -1.8201 -1.5872 -1.5872 -1.5187 -1.5187 5.5431 5.5431 7.9244 7.9244 12.0864 12.0864 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 0.0237 0.0237 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429 0.2730 ( 6506 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -16.9565 -16.9565 -16.6706 -16.6706 -3.0362 -3.0362 -2.6702 -2.6702 -2.3024 -2.3024 -1.9890 -1.9890 -1.6470 -1.6470 -1.5716 -1.5716 6.0946 6.0946 8.1039 8.1039 11.6316 11.6316 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 0.6638 0.6638 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1429-0.4094 ( 6520 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -16.9283 -16.9283 -16.6963 -16.6963 -3.0670 -3.0670 -2.6368 -2.6368 -2.3093 -2.3093 -2.0017 -2.0017 -1.6804 -1.6804 -1.6258 -1.6258 6.4039 6.4039 8.1545 8.1545 11.4440 11.4440 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 0.9583 0.9583 0.2939 0.2939 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.0000 ( 6478 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.9625 -16.9625 -16.6807 -16.6807 -3.0018 -3.0018 -2.5490 -2.5490 -2.4121 -2.4121 -1.9684 -1.9684 -1.7102 -1.7102 -1.5755 -1.5755 6.1232 6.1232 8.5170 8.5170 11.0131 11.0131 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 0.9952 0.9952 0.0102 0.0102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.1365 ( 6497 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.9483 -16.9483 -16.6910 -16.6910 -3.1133 -3.1133 -2.5274 -2.5274 -2.4442 -2.4442 -1.9581 -1.9581 -1.7266 -1.7266 -1.5144 -1.5144 6.3168 6.3168 8.6276 8.6276 10.8125 10.8125 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 0.9985 0.9985 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857 0.2730 ( 6503 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.9153 -16.9153 -16.7163 -16.7163 -3.2812 -3.2812 -2.6064 -2.6064 -2.4791 -2.4791 -1.7933 -1.7933 -1.7615 -1.7615 -1.4934 -1.4934 6.7434 6.7434 8.7761 8.7761 10.4909 10.4909 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2857-0.4094 ( 6520 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.8949 -16.8949 -16.7329 -16.7329 -3.3506 -3.3506 -2.6912 -2.6912 -2.4536 -2.4536 -1.7843 -1.7843 -1.6310 -1.6310 -1.5687 -1.5687 6.9888 6.9888 8.7839 8.7839 10.3741 10.3741 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 0.3782 0.3782 0.0062 0.0062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.0000 ( 6494 PWs) bands (ev): -43.5976 -43.5976 -43.5725 -43.5725 -16.8758 -16.8758 -16.7749 -16.7749 -2.9270 -2.9270 -2.6629 -2.6629 -2.2563 -2.2563 -1.9570 -1.9570 -1.9375 -1.9375 -1.7343 -1.7343 7.3142 7.3142 8.5558 8.5558 10.5461 10.5461 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 0.9992 0.9992 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.1365 ( 6506 PWs) bands (ev): -43.5975 -43.5975 -43.5725 -43.5725 -16.8689 -16.8689 -16.7768 -16.7768 -3.0628 -3.0628 -2.7949 -2.7949 -2.2449 -2.2449 -1.9573 -1.9573 -1.8198 -1.8198 -1.6297 -1.6297 7.4579 7.4579 8.7026 8.7026 10.2882 10.2882 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 0.3557 0.3557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286 0.2730 ( 6500 PWs) bands (ev): -43.5975 -43.5975 -43.5725 -43.5725 -16.8535 -16.8535 -16.7821 -16.7821 -3.2712 -3.2712 -3.0099 -3.0099 -2.2208 -2.2208 -1.9630 -1.9630 -1.6145 -1.6145 -1.4978 -1.4978 7.7656 7.7656 8.9893 8.9893 9.8617 9.8617 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 0.1533 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4286-0.4094 ( 6500 PWs) bands (ev): -43.5975 -43.5975 -43.5724 -43.5724 -16.8444 -16.8444 -16.7861 -16.7861 -3.3583 -3.3583 -3.1022 -3.1022 -2.2079 -2.2079 -1.9666 -1.9666 -1.4950 -1.4950 -1.4805 -1.4805 7.9353 7.9353 9.1109 9.1109 9.6851 9.6851 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.0000 ( 6473 PWs) bands (ev): -43.6321 -43.6321 -43.5407 -43.5407 -17.0022 -17.0022 -16.6358 -16.6358 -2.8492 -2.8492 -2.8284 -2.8284 -2.4081 -2.4081 -1.8349 -1.8349 -1.5745 -1.5745 -1.5186 -1.5186 5.5438 5.5438 8.0765 8.0765 11.9929 11.9929 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 0.0095 0.0095 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.1365 ( 6488 PWs) bands (ev): -43.6320 -43.6320 -43.5407 -43.5407 -16.9847 -16.9847 -16.6503 -16.6503 -2.9400 -2.9400 -2.8077 -2.8077 -2.3384 -2.3384 -1.8962 -1.8962 -1.6133 -1.6133 -1.5184 -1.5184 5.7845 5.7845 8.1756 8.1756 11.8727 11.8727 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 0.1421 0.1421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429 0.2730 ( 6482 PWs) bands (ev): -43.6320 -43.6320 -43.5406 -43.5406 -16.9438 -16.9438 -16.6855 -16.6855 -3.0889 -3.0889 -2.7288 -2.7288 -2.3416 -2.3416 -1.8797 -1.8797 -1.7002 -1.7002 -1.5681 -1.5681 6.3084 6.3084 8.3167 8.3167 11.4513 11.7370 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 0.9900 0.9900 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.1429-0.4094 ( 6506 PWs) bands (ev): -43.6320 -43.6320 -43.5406 -43.5406 -16.9181 -16.9181 -16.7083 -16.7083 -3.1492 -3.1492 -2.6836 -2.6836 -2.3878 -2.3878 -1.7939 -1.7939 -1.7483 -1.7483 -1.6375 -1.6375 6.6069 6.6069 8.3372 8.3372 11.2470 11.2470 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 0.9997 0.9997 0.4954 0.4954 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.0000 ( 6511 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9505 -16.9505 -16.6963 -16.6963 -2.9396 -2.9396 -2.6339 -2.6339 -2.3940 -2.3940 -2.1091 -2.1091 -1.6817 -1.6817 -1.5439 -1.5439 6.2555 6.2555 8.6517 8.6517 10.9830 10.9830 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 0.9621 0.9621 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.1365 ( 6494 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9375 -16.9375 -16.7053 -16.7053 -3.0389 -3.0389 -2.6536 -2.6536 -2.4439 -2.4439 -2.0010 -2.0010 -1.7235 -1.7235 -1.5133 -1.5133 6.4656 6.4656 8.7557 8.7557 10.7734 10.7734 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 0.9982 0.9982 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857 0.2730 ( 6504 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.9072 -16.9072 -16.7274 -16.7274 -3.2206 -3.2206 -2.6228 -2.6228 -2.5694 -2.5694 -1.8425 -1.8425 -1.7511 -1.7511 -1.5084 -1.5084 6.9357 6.9357 8.8559 8.8559 10.5401 10.5401 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2857-0.4094 ( 6506 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.8885 -16.8885 -16.7420 -16.7420 -3.2997 -3.2997 -2.6656 -2.6656 -2.5581 -2.5581 -1.8590 -1.8590 -1.6520 -1.6520 -1.5492 -1.5492 7.2152 7.2152 8.8108 8.8108 10.5034 10.5034 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 0.7400 0.7400 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.0000 ( 6506 PWs) bands (ev): -43.5958 -43.5958 -43.5733 -43.5733 -16.8725 -16.8725 -16.7816 -16.7816 -2.8883 -2.8883 -2.6538 -2.6538 -2.3638 -2.3638 -2.1629 -2.1629 -1.7846 -1.7846 -1.6764 -1.6764 7.2946 7.2946 8.4176 8.4176 10.8506 10.8506 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.1365 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8661 -16.8661 -16.7830 -16.7830 -3.0002 -3.0002 -2.7668 -2.7668 -2.3681 -2.3681 -2.0982 -2.0982 -1.7439 -1.7439 -1.6046 -1.6046 7.4809 7.4809 8.5979 8.5979 10.4570 10.4570 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 0.9996 0.9996 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286 0.2730 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8517 -16.8517 -16.7872 -16.7872 -3.1902 -3.1902 -2.9479 -2.9479 -2.3383 -2.3383 -2.0617 -2.0617 -1.6291 -1.6291 -1.5173 -1.5173 7.9067 7.9067 9.0012 9.0012 9.8569 9.8569 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 0.3465 0.3465 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4286-0.4094 ( 6500 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8433 -16.8433 -16.7906 -16.7906 -3.2732 -3.2732 -3.0265 -3.0265 -2.3168 -2.3168 -2.0585 -2.0585 -1.5691 -1.5691 -1.4911 -1.4911 8.1726 8.1726 9.2350 9.2350 9.5836 9.5836 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.0000 ( 6509 PWs) bands (ev): -43.6062 -43.6062 -43.5624 -43.5624 -16.9157 -16.9157 -16.7393 -16.7393 -2.8673 -2.8673 -2.6503 -2.6503 -2.4833 -2.4833 -2.2220 -2.2220 -1.7196 -1.7196 -1.5539 -1.5539 6.6503 6.6503 8.6619 8.6619 11.2120 11.2120 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 0.9976 0.9976 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.1365 ( 6502 PWs) bands (ev): -43.6062 -43.6062 -43.5624 -43.5624 -16.9058 -16.9058 -16.7446 -16.7446 -2.8461 -2.8461 -2.8191 -2.8191 -2.5211 -2.5211 -2.0786 -2.0786 -1.7739 -1.7739 -1.5414 -1.5414 6.8908 6.8908 8.8243 8.8243 10.6379 10.6379 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857 0.2730 ( 6511 PWs) bands (ev): -43.6061 -43.6061 -43.5624 -43.5624 -16.8831 -16.8831 -16.7580 -16.7580 -3.0832 -3.0832 -2.7121 -2.7121 -2.6192 -2.6192 -1.9160 -1.9160 -1.8974 -1.8974 -1.5158 -1.5158 7.4621 7.4621 9.0161 9.0161 10.1155 10.1155 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2857-0.4094 ( 6510 PWs) bands (ev): -43.6061 -43.6061 -43.5623 -43.5623 -16.8694 -16.8694 -16.7672 -16.7672 -3.1775 -3.1775 -2.6703 -2.6703 -2.6399 -2.6399 -1.9801 -1.9801 -1.8529 -1.8529 -1.5029 -1.5029 7.8637 7.8637 8.8725 8.8725 10.1084 10.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.0000 ( 6506 PWs) bands (ev): -43.5913 -43.5913 -43.5756 -43.5756 -16.8624 -16.8624 -16.7993 -16.7993 -2.8589 -2.8589 -2.7180 -2.7180 -2.4200 -2.4200 -2.2280 -2.2280 -1.7658 -1.7658 -1.6641 -1.6641 7.2904 7.2904 8.0766 8.0766 11.4359 11.4359 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 0.9999 0.9999 0.8736 0.8736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.1365 ( 6511 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8572 -16.8572 -16.7995 -16.7995 -2.8672 -2.8672 -2.7584 -2.7584 -2.4922 -2.4922 -2.2113 -2.2113 -1.7762 -1.7762 -1.6427 -1.6427 7.5414 7.5414 8.3045 8.3045 10.7648 10.7648 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 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286 0.2730 ( 6506 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8457 -16.8457 -16.8009 -16.8009 -2.9647 -2.9647 -2.8022 -2.8022 -2.5282 -2.5282 -2.2124 -2.2124 -1.8008 -1.8008 -1.6227 -1.6227 8.1674 8.1674 8.8305 8.8305 9.9181 9.9181 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 0.2492 0.2492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4286-0.4094 ( 6502 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8391 -16.8391 -16.8024 -16.8024 -3.0277 -3.0277 -2.8298 -2.8298 -2.5044 -2.5044 -2.2218 -2.2218 -1.8167 -1.8167 -1.6206 -1.6206 8.7582 8.7582 8.9893 8.9893 9.5692 9.5692 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 0.2204 0.2204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.0000 ( 6528 PWs) bands (ev): -43.5854 -43.5854 -43.5798 -43.5798 -16.8453 -16.8453 -16.8227 -16.8227 -2.8915 -2.8915 -2.8453 -2.8453 -2.2632 -2.2632 -2.1534 -2.1534 -1.8377 -1.8377 -1.7656 -1.7656 7.4079 7.4079 7.6923 7.6923 11.3471 11.3473 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.1365 ( 6518 PWs) bands (ev): -43.5853 -43.5853 -43.5798 -43.5798 -16.8418 -16.8418 -16.8212 -16.8212 -2.8401 -2.8401 -2.8155 -2.8155 -2.3601 -2.3601 -2.1805 -2.1805 -1.9002 -1.9002 -1.7880 -1.7880 7.6787 7.6787 7.9478 7.9478 10.9152 11.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286 0.2730 ( 6507 PWs) bands (ev): -43.5853 -43.5853 -43.5797 -43.5797 -16.8345 -16.8345 -16.8184 -16.8184 -2.7472 -2.7472 -2.7092 -2.7092 -2.5326 -2.5326 -2.2351 -2.2351 -2.0536 -2.0536 -1.8553 -1.8553 8.3213 8.3213 8.5234 8.5234 10.2443 10.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.4286-0.4094 ( 6508 PWs) bands (ev): -43.5853 -43.5853 -43.5797 -43.5797 -16.8305 -16.8305 -16.8173 -16.8173 -2.6681 -2.6681 -2.6609 -2.6609 -2.6111 -2.6111 -2.2503 -2.2503 -2.1614 -2.1614 -1.9027 -1.9027 8.7770 8.7770 8.8443 8.8443 9.8976 9.8976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.1365 ( 6493 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -17.0011 -17.0011 -16.6306 -16.6306 -2.9610 -2.9610 -2.7311 -2.7311 -2.3797 -2.3797 -1.8201 -1.8201 -1.5872 -1.5872 -1.5187 -1.5187 5.5431 5.5431 7.9244 7.9244 12.0864 12.0864 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 0.0237 0.0237 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.1429 0.2730 ( 6506 PWs) bands (ev): -43.6375 -43.6375 -43.5361 -43.5361 -16.9565 -16.9565 -16.6706 -16.6706 -3.0362 -3.0362 -2.6702 -2.6702 -2.3024 -2.3024 -1.9890 -1.9890 -1.6470 -1.6470 -1.5716 -1.5716 6.0946 6.0946 8.1039 8.1039 11.6316 11.6316 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 0.6638 0.6638 0.0077 0.0077 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.1365 ( 6497 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.9483 -16.9483 -16.6910 -16.6910 -3.1133 -3.1133 -2.5274 -2.5274 -2.4442 -2.4442 -1.9581 -1.9581 -1.7266 -1.7266 -1.5144 -1.5144 6.3168 6.3168 8.6276 8.6276 10.8125 10.8125 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 0.9985 0.9985 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.2857 0.2730 ( 6503 PWs) bands (ev): -43.6209 -43.6209 -43.5507 -43.5507 -16.9153 -16.9153 -16.7163 -16.7163 -3.2812 -3.2812 -2.6064 -2.6064 -2.4791 -2.4791 -1.7933 -1.7933 -1.7615 -1.7615 -1.4934 -1.4934 6.7434 6.7434 8.7761 8.7761 10.4909 10.4909 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.1365 ( 6506 PWs) bands (ev): -43.5975 -43.5975 -43.5725 -43.5725 -16.8689 -16.8689 -16.7768 -16.7768 -3.0628 -3.0628 -2.7949 -2.7949 -2.2449 -2.2449 -1.9573 -1.9573 -1.8198 -1.8198 -1.6297 -1.6297 7.4579 7.4579 8.7026 8.7026 10.2882 10.2882 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 0.3557 0.3557 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4286 0.2730 ( 6500 PWs) bands (ev): -43.5975 -43.5975 -43.5725 -43.5725 -16.8535 -16.8535 -16.7821 -16.7821 -3.2712 -3.2712 -3.0099 -3.0099 -2.2208 -2.2208 -1.9630 -1.9630 -1.6145 -1.6145 -1.4978 -1.4978 7.7656 7.7656 8.9893 8.9893 9.8617 9.8617 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 0.1533 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.0000 ( 6473 PWs) bands (ev): -43.6321 -43.6321 -43.5407 -43.5407 -17.0022 -17.0022 -16.6358 -16.6358 -2.8492 -2.8492 -2.8284 -2.8284 -2.4081 -2.4081 -1.8349 -1.8349 -1.5745 -1.5745 -1.5186 -1.5186 5.5438 5.5438 8.0765 8.0765 11.9929 11.9930 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 0.0095 0.0095 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.1365 ( 6488 PWs) bands (ev): -43.6320 -43.6320 -43.5407 -43.5407 -16.9847 -16.9847 -16.6503 -16.6503 -2.9400 -2.9400 -2.8077 -2.8077 -2.3384 -2.3384 -1.8962 -1.8962 -1.6133 -1.6133 -1.5184 -1.5184 5.7845 5.7845 8.1756 8.1756 11.8730 11.8732 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 0.1421 0.1421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.1365 ( 6488 PWs) bands (ev): -43.6320 -43.6320 -43.5407 -43.5407 -16.9847 -16.9847 -16.6503 -16.6503 -2.9400 -2.9400 -2.8077 -2.8077 -2.3384 -2.3384 -1.8962 -1.8962 -1.6133 -1.6133 -1.5184 -1.5184 5.7845 5.7845 8.1756 8.1756 11.8726 11.8730 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 0.1421 0.1421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429 0.2730 ( 6482 PWs) bands (ev): -43.6320 -43.6320 -43.5406 -43.5406 -16.9438 -16.9438 -16.6855 -16.6855 -3.0889 -3.0889 -2.7288 -2.7288 -2.3416 -2.3416 -1.8797 -1.8797 -1.7002 -1.7002 -1.5681 -1.5681 6.3084 6.3084 8.3167 8.3167 11.4513 11.4513 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 0.9900 0.9900 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1429 0.2730 ( 6482 PWs) bands (ev): -43.6320 -43.6320 -43.5406 -43.5406 -16.9438 -16.9438 -16.6855 -16.6855 -3.0889 -3.0889 -2.7288 -2.7288 -2.3416 -2.3416 -1.8797 -1.8797 -1.7002 -1.7002 -1.5681 -1.5681 6.3084 6.3084 8.3167 8.3167 11.4513 11.7368 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 0.9900 0.9900 0.0059 0.0059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.1429-0.4094 ( 6506 PWs) bands (ev): -43.6320 -43.6320 -43.5406 -43.5406 -16.9181 -16.9181 -16.7083 -16.7083 -3.1492 -3.1492 -2.6836 -2.6836 -2.3878 -2.3878 -1.7939 -1.7939 -1.7483 -1.7483 -1.6375 -1.6375 6.6069 6.6069 8.3372 8.3372 11.2470 11.2470 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 0.9997 0.9997 0.4955 0.4955 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.0000 ( 6511 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9505 -16.9505 -16.6963 -16.6963 -2.9396 -2.9396 -2.6339 -2.6339 -2.3940 -2.3940 -2.1091 -2.1091 -1.6817 -1.6817 -1.5439 -1.5439 6.2555 6.2555 8.6517 8.6517 10.9830 10.9830 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 0.9621 0.9621 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.1365 ( 6494 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9375 -16.9375 -16.7053 -16.7053 -3.0389 -3.0389 -2.6536 -2.6536 -2.4439 -2.4439 -2.0010 -2.0010 -1.7235 -1.7235 -1.5133 -1.5133 6.4656 6.4656 8.7557 8.7557 10.7734 10.7734 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 0.9982 0.9982 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.1365 ( 6494 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9375 -16.9375 -16.7053 -16.7053 -3.0389 -3.0389 -2.6536 -2.6536 -2.4439 -2.4439 -2.0010 -2.0010 -1.7235 -1.7235 -1.5133 -1.5133 6.4656 6.4656 8.7557 8.7557 10.7734 10.7734 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 0.9982 0.9982 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.1365 ( 6494 PWs) bands (ev): -43.6170 -43.6170 -43.5537 -43.5537 -16.9375 -16.9375 -16.7053 -16.7053 -3.0389 -3.0389 -2.6536 -2.6536 -2.4439 -2.4439 -2.0010 -2.0010 -1.7235 -1.7235 -1.5133 -1.5133 6.4656 6.4656 8.7557 8.7557 10.7734 10.7734 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 0.9982 0.9982 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.2857 0.2730 ( 6504 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.9072 -16.9072 -16.7274 -16.7274 -3.2206 -3.2206 -2.6228 -2.6228 -2.5694 -2.5694 -1.8425 -1.8425 -1.7511 -1.7511 -1.5084 -1.5084 6.9357 6.9357 8.8559 8.8559 10.5401 10.5401 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429 0.2730 ( 6504 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.9072 -16.9072 -16.7274 -16.7274 -3.2206 -3.2206 -2.6228 -2.6228 -2.5694 -2.5694 -1.8425 -1.8425 -1.7511 -1.7511 -1.5084 -1.5084 6.9357 6.9357 8.8559 8.8559 10.5401 10.5401 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1429 0.2730 ( 6504 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.9072 -16.9072 -16.7274 -16.7274 -3.2206 -3.2206 -2.6228 -2.6228 -2.5694 -2.5694 -1.8425 -1.8425 -1.7511 -1.7511 -1.5084 -1.5084 6.9357 6.9357 8.8559 8.8559 10.5401 10.5401 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 0.9998 0.9998 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.1429-0.4094 ( 6506 PWs) bands (ev): -43.6169 -43.6169 -43.5537 -43.5537 -16.8885 -16.8885 -16.7420 -16.7420 -3.2997 -3.2997 -2.6656 -2.6656 -2.5581 -2.5581 -1.8590 -1.8590 -1.6520 -1.6520 -1.5492 -1.5492 7.2152 7.2152 8.8108 8.8108 10.5034 10.5034 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 0.7400 0.7400 0.0015 0.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.0000 ( 6506 PWs) bands (ev): -43.5958 -43.5958 -43.5733 -43.5733 -16.8725 -16.8725 -16.7816 -16.7816 -2.8883 -2.8883 -2.6538 -2.6538 -2.3638 -2.3638 -2.1629 -2.1629 -1.7846 -1.7846 -1.6764 -1.6764 7.2946 7.2946 8.4176 8.4176 10.8506 10.8506 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 0.9447 0.9447 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.1365 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8661 -16.8661 -16.7830 -16.7830 -3.0002 -3.0002 -2.7668 -2.7668 -2.3681 -2.3681 -2.0982 -2.0982 -1.7439 -1.7439 -1.6046 -1.6046 7.4809 7.4809 8.5979 8.5979 10.4570 10.4570 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 0.9996 0.9996 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.1365 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8661 -16.8661 -16.7830 -16.7830 -3.0002 -3.0002 -2.7668 -2.7668 -2.3681 -2.3681 -2.0982 -2.0982 -1.7439 -1.7439 -1.6046 -1.6046 7.4809 7.4809 8.5979 8.5979 10.4570 10.4570 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 0.9996 0.9996 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.1365 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8661 -16.8661 -16.7830 -16.7830 -3.0002 -3.0002 -2.7668 -2.7668 -2.3681 -2.3681 -2.0982 -2.0982 -1.7439 -1.7439 -1.6046 -1.6046 7.4809 7.4809 8.5979 8.5979 10.4570 10.4570 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 0.9996 0.9996 0.0802 0.0802 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429-0.4286 0.2730 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8517 -16.8517 -16.7872 -16.7872 -3.1902 -3.1902 -2.9479 -2.9479 -2.3383 -2.3383 -2.0617 -2.0617 -1.6291 -1.6291 -1.5173 -1.5173 7.9067 7.9067 9.0012 9.0012 9.8569 9.8569 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 0.3465 0.3465 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429 0.2730 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8517 -16.8517 -16.7872 -16.7872 -3.1902 -3.1902 -2.9479 -2.9479 -2.3383 -2.3383 -2.0617 -2.0617 -1.6291 -1.6291 -1.5173 -1.5173 7.9067 7.9067 9.0012 9.0012 9.8569 9.8569 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 0.3465 0.3465 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1429 0.2730 ( 6502 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8517 -16.8517 -16.7872 -16.7872 -3.1902 -3.1902 -2.9479 -2.9479 -2.3383 -2.3383 -2.0617 -2.0617 -1.6291 -1.6291 -1.5173 -1.5173 7.9067 7.9067 9.0012 9.0012 9.8569 9.8569 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 0.3465 0.3465 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.1429-0.4094 ( 6500 PWs) bands (ev): -43.5958 -43.5958 -43.5732 -43.5732 -16.8433 -16.8433 -16.7906 -16.7906 -3.2732 -3.2732 -3.0265 -3.0265 -2.3168 -2.3168 -2.0585 -2.0585 -1.5691 -1.5691 -1.4911 -1.4911 8.1726 8.1726 9.2350 9.2350 9.5836 9.5836 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 0.0064 0.0064 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.0000 ( 6509 PWs) bands (ev): -43.6062 -43.6062 -43.5624 -43.5624 -16.9157 -16.9157 -16.7393 -16.7393 -2.8673 -2.8673 -2.6503 -2.6503 -2.4833 -2.4833 -2.2220 -2.2220 -1.7196 -1.7196 -1.5539 -1.5539 6.6503 6.6503 8.6619 8.6619 11.2120 11.2120 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 0.9976 0.9976 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.1365 ( 6502 PWs) bands (ev): -43.6062 -43.6062 -43.5624 -43.5624 -16.9058 -16.9058 -16.7446 -16.7446 -2.8461 -2.8461 -2.8191 -2.8191 -2.5211 -2.5211 -2.0786 -2.0786 -1.7739 -1.7739 -1.5414 -1.5414 6.8908 6.8908 8.8243 8.8243 10.6379 10.6379 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.1365 ( 6502 PWs) bands (ev): -43.6062 -43.6062 -43.5624 -43.5624 -16.9058 -16.9058 -16.7446 -16.7446 -2.8461 -2.8461 -2.8191 -2.8191 -2.5211 -2.5211 -2.0786 -2.0786 -1.7739 -1.7739 -1.5414 -1.5414 6.8908 6.8908 8.8243 8.8243 10.6379 10.6379 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857 0.2730 ( 6511 PWs) bands (ev): -43.6061 -43.6061 -43.5624 -43.5624 -16.8831 -16.8831 -16.7580 -16.7580 -3.0832 -3.0832 -2.7120 -2.7120 -2.6192 -2.6192 -1.9160 -1.9160 -1.8974 -1.8974 -1.5158 -1.5158 7.4621 7.4621 9.0161 9.0161 10.1155 10.1155 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2857 0.2730 ( 6511 PWs) bands (ev): -43.6061 -43.6061 -43.5624 -43.5624 -16.8831 -16.8831 -16.7580 -16.7580 -3.0832 -3.0832 -2.7120 -2.7120 -2.6192 -2.6192 -1.9160 -1.9160 -1.8974 -1.8974 -1.5158 -1.5158 7.4621 7.4621 9.0161 9.0161 10.1155 10.1155 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.2857-0.4094 ( 6510 PWs) bands (ev): -43.6061 -43.6061 -43.5623 -43.5623 -16.8694 -16.8694 -16.7672 -16.7672 -3.1775 -3.1775 -2.6703 -2.6703 -2.6399 -2.6399 -1.9801 -1.9801 -1.8529 -1.8529 -1.5029 -1.5029 7.8637 7.8637 8.8725 8.8725 10.1084 10.1084 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.0000 ( 6506 PWs) bands (ev): -43.5913 -43.5913 -43.5756 -43.5756 -16.8624 -16.8624 -16.7993 -16.7993 -2.8589 -2.8589 -2.7180 -2.7180 -2.4200 -2.4200 -2.2280 -2.2280 -1.7658 -1.7658 -1.6641 -1.6641 7.2904 7.2904 8.0766 8.0766 11.4359 11.4359 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 0.9999 0.9999 0.8736 0.8736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.1365 ( 6511 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8572 -16.8572 -16.7995 -16.7995 -2.8672 -2.8672 -2.7584 -2.7584 -2.4922 -2.4922 -2.2113 -2.2113 -1.7762 -1.7762 -1.6427 -1.6427 7.5413 7.5413 8.3045 8.3045 10.7648 10.7648 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 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.1365 ( 6511 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8572 -16.8572 -16.7995 -16.7995 -2.8672 -2.8672 -2.7584 -2.7584 -2.4922 -2.4922 -2.2113 -2.2113 -1.7762 -1.7762 -1.6427 -1.6427 7.5413 7.5413 8.3045 8.3045 10.7648 10.7648 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 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.1365 ( 6511 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8572 -16.8572 -16.7995 -16.7995 -2.8672 -2.8672 -2.7584 -2.7584 -2.4922 -2.4922 -2.2113 -2.2113 -1.7762 -1.7762 -1.6427 -1.6427 7.5414 7.5414 8.3045 8.3045 10.7648 10.7648 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 0.5899 0.5899 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857-0.4286 0.2730 ( 6506 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8457 -16.8457 -16.8009 -16.8009 -2.9647 -2.9647 -2.8022 -2.8022 -2.5282 -2.5282 -2.2124 -2.2124 -1.8008 -1.8008 -1.6227 -1.6227 8.1674 8.1674 8.8305 8.8305 9.9181 9.9181 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 0.2492 0.2492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857 0.2730 ( 6506 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8457 -16.8457 -16.8009 -16.8009 -2.9647 -2.9647 -2.8022 -2.8022 -2.5282 -2.5282 -2.2124 -2.2124 -1.8008 -1.8008 -1.6227 -1.6227 8.1674 8.1674 8.8305 8.8305 9.9181 9.9181 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 0.2492 0.2492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2857 0.2730 ( 6506 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8457 -16.8457 -16.8009 -16.8009 -2.9647 -2.9647 -2.8022 -2.8022 -2.5282 -2.5282 -2.2124 -2.2124 -1.8008 -1.8008 -1.6227 -1.6227 8.1674 8.1674 8.8305 8.8305 9.9181 9.9181 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 0.2492 0.2492 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.2857-0.4094 ( 6502 PWs) bands (ev): -43.5912 -43.5912 -43.5756 -43.5756 -16.8391 -16.8391 -16.8024 -16.8024 -3.0277 -3.0277 -2.8298 -2.8298 -2.5044 -2.5044 -2.2218 -2.2218 -1.8167 -1.8167 -1.6206 -1.6206 8.7582 8.7582 8.9893 8.9893 9.5692 9.5692 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 0.2204 0.2204 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.0000 ( 6528 PWs) bands (ev): -43.5854 -43.5854 -43.5798 -43.5798 -16.8453 -16.8453 -16.8227 -16.8227 -2.8915 -2.8915 -2.8453 -2.8453 -2.2632 -2.2632 -2.1534 -2.1534 -1.8377 -1.8377 -1.7656 -1.7656 7.4079 7.4079 7.6923 7.6923 11.3471 11.3473 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.1365 ( 6518 PWs) bands (ev): -43.5853 -43.5853 -43.5798 -43.5798 -16.8418 -16.8418 -16.8212 -16.8212 -2.8401 -2.8401 -2.8155 -2.8155 -2.3601 -2.3601 -2.1805 -2.1805 -1.9002 -1.9002 -1.7880 -1.7880 7.6787 7.6787 7.9478 7.9478 11.0015 11.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.1365 ( 6518 PWs) bands (ev): -43.5853 -43.5853 -43.5798 -43.5798 -16.8418 -16.8418 -16.8212 -16.8212 -2.8401 -2.8401 -2.8155 -2.8155 -2.3601 -2.3601 -2.1805 -2.1805 -1.9002 -1.9002 -1.7880 -1.7880 7.6787 7.6787 7.9478 7.9478 11.0017 11.0021 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286 0.2730 ( 6507 PWs) bands (ev): -43.5853 -43.5853 -43.5797 -43.5797 -16.8345 -16.8345 -16.8184 -16.8184 -2.7472 -2.7472 -2.7092 -2.7092 -2.5326 -2.5326 -2.2351 -2.2351 -2.0536 -2.0536 -1.8553 -1.8553 8.3213 8.3213 8.5234 8.5234 10.2443 10.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.4286 0.2730 ( 6507 PWs) bands (ev): -43.5853 -43.5853 -43.5797 -43.5797 -16.8345 -16.8345 -16.8184 -16.8184 -2.7472 -2.7472 -2.7092 -2.7092 -2.5326 -2.5326 -2.2351 -2.2351 -2.0536 -2.0536 -1.8553 -1.8553 8.3213 8.3213 8.5234 8.5234 10.2443 10.2443 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4286-0.4094 ( 6508 PWs) bands (ev): -43.5853 -43.5853 -43.5797 -43.5797 -16.8305 -16.8305 -16.8173 -16.8173 -2.6681 -2.6681 -2.6609 -2.6609 -2.6111 -2.6111 -2.2503 -2.2503 -2.1614 -2.1614 -1.9027 -1.9027 8.7770 8.7770 8.8443 8.8443 9.8976 9.8976 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -1.6378 ev ! total energy = -94.43204197 Ry Harris-Foulkes estimate = -94.43204198 Ry estimated scf accuracy < 9.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -57.17982312 Ry hartree contribution = 32.54009663 Ry xc contribution = -21.90144590 Ry ewald contribution = -47.89030541 Ry smearing contrib. (-TS) = -0.00056417 Ry convergence has been achieved in 13 iterations Writing output data file Li2O2.save init_run : 1.78s CPU 1.91s WALL ( 1 calls) electrons : 61.21s CPU 62.57s WALL ( 1 calls) Called by init_run: wfcinit : 1.72s CPU 1.81s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 53.04s CPU 54.27s WALL ( 13 calls) sum_band : 7.98s CPU 8.10s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.03s CPU 0.04s WALL ( 14 calls) newd : 0.10s CPU 0.09s WALL ( 14 calls) mix_rho : 0.04s CPU 0.04s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.19s CPU 0.17s WALL ( 2376 calls) cegterg : 51.22s CPU 52.13s WALL ( 1144 calls) Called by sum_band: sum_band:bec : 0.32s CPU 0.31s WALL ( 1144 calls) addusdens : 0.07s CPU 0.07s WALL ( 13 calls) Called by *egterg: h_psi : 37.42s CPU 38.33s WALL ( 4299 calls) s_psi : 0.73s CPU 0.70s WALL ( 4299 calls) g_psi : 0.15s CPU 0.12s WALL ( 3067 calls) cdiaghg : 10.03s CPU 10.12s WALL ( 4211 calls) cegterg:over : 1.21s CPU 1.31s WALL ( 3067 calls) cegterg:upda : 1.42s CPU 1.25s WALL ( 3067 calls) cegterg:last : 0.46s CPU 0.46s WALL ( 1147 calls) cdiaghg:chol : 0.59s CPU 0.61s WALL ( 4211 calls) cdiaghg:inve : 0.12s CPU 0.14s WALL ( 4211 calls) cdiaghg:para : 0.61s CPU 0.72s WALL ( 8422 calls) Called by h_psi: h_psi:vloc : 35.42s CPU 36.35s WALL ( 4299 calls) h_psi:vnl : 1.92s CPU 1.88s WALL ( 4299 calls) add_vuspsi : 0.80s CPU 0.79s WALL ( 4299 calls) General routines calbec : 1.42s CPU 1.42s WALL ( 5443 calls) fft : 0.05s CPU 0.06s WALL ( 262 calls) fftw : 40.22s CPU 41.20s WALL ( 382856 calls) Parallel routines fft_scatter : 13.65s CPU 14.10s WALL ( 383118 calls) PWSCF : 1m 6.33s CPU 1m10.62s WALL This run was terminated on: 20:37: 7 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=