Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 14:23: 2 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2P 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 155 57 16 4531 1022 164 Max 156 58 18 4534 1036 165 Sum 5589 2085 609 163159 36983 5927 bravais-lattice index = 14 lattice parameter (alat) = 8.9762 a.u. unit-cell volume = 376.0804 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 81.0000 Ry charge density cutoff = 871.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 8.976198 celldm(2)= 1.000000 celldm(3)= 0.520000 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 0.520000 ) 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 1.923077 ) 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 Be read from file: /users/gautes/Pseudo/Be.rel-pbe-s-rrkjus_psl.1.0.0.UPF MD5 check sum: 56f92c253d4d86db330921f37562b9e7 Pseudo is Ultrasoft, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1041 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) Be 4.00 9.01220 Be( 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= 54 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0000000 0.0000000 0.1923077), wk = 0.0080000 k( 3) = ( 0.0000000 0.0000000 0.3846154), wk = 0.0080000 k( 4) = ( 0.0000000 0.0000000 0.5769231), wk = 0.0080000 k( 5) = ( 0.0000000 0.0000000 0.7692308), wk = 0.0080000 k( 6) = ( 0.0000000 0.0000000 -0.9615385), wk = 0.0040000 k( 7) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 0.1923077), wk = 0.0320000 k( 9) = ( 0.0000000 0.2000000 0.3846154), wk = 0.0320000 k( 10) = ( 0.0000000 0.2000000 0.5769231), wk = 0.0320000 k( 11) = ( 0.0000000 0.2000000 0.7692308), wk = 0.0320000 k( 12) = ( 0.0000000 0.2000000 -0.9615385), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 0.1923077), wk = 0.0320000 k( 15) = ( 0.0000000 0.4000000 0.3846154), wk = 0.0320000 k( 16) = ( 0.0000000 0.4000000 0.5769231), wk = 0.0320000 k( 17) = ( 0.0000000 0.4000000 0.7692308), wk = 0.0320000 k( 18) = ( 0.0000000 0.4000000 -0.9615385), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0080000 k( 20) = ( 0.2000000 0.2000000 0.1923077), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.3846154), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 0.5769231), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 0.7692308), wk = 0.0160000 k( 24) = ( 0.2000000 0.2000000 -0.9615385), wk = 0.0080000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.1923077), wk = 0.0320000 k( 27) = ( 0.2000000 0.4000000 0.3846154), wk = 0.0320000 k( 28) = ( 0.2000000 0.4000000 0.5769231), wk = 0.0320000 k( 29) = ( 0.2000000 0.4000000 0.7692308), wk = 0.0320000 k( 30) = ( 0.2000000 0.4000000 -0.9615385), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0080000 k( 32) = ( 0.4000000 0.4000000 0.1923077), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.3846154), wk = 0.0160000 k( 34) = ( 0.4000000 0.4000000 0.5769231), wk = 0.0160000 k( 35) = ( 0.4000000 0.4000000 0.7692308), wk = 0.0160000 k( 36) = ( 0.4000000 0.4000000 -0.9615385), wk = 0.0080000 k( 37) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0080000 k( 38) = ( -0.2000000 0.2000000 -0.1923077), wk = 0.0160000 k( 39) = ( -0.2000000 0.2000000 -0.3846154), wk = 0.0160000 k( 40) = ( -0.2000000 0.2000000 -0.5769231), wk = 0.0160000 k( 41) = ( -0.2000000 0.2000000 -0.7692308), wk = 0.0160000 k( 42) = ( -0.2000000 0.2000000 0.9615385), wk = 0.0080000 k( 43) = ( -0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.4000000 -0.1923077), wk = 0.0320000 k( 45) = ( -0.2000000 0.4000000 -0.3846154), wk = 0.0320000 k( 46) = ( -0.2000000 0.4000000 -0.5769231), wk = 0.0320000 k( 47) = ( -0.2000000 0.4000000 -0.7692308), wk = 0.0320000 k( 48) = ( -0.2000000 0.4000000 0.9615385), wk = 0.0160000 k( 49) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0080000 k( 50) = ( -0.4000000 0.4000000 -0.1923077), wk = 0.0160000 k( 51) = ( -0.4000000 0.4000000 -0.3846154), wk = 0.0160000 k( 52) = ( -0.4000000 0.4000000 -0.5769231), wk = 0.0160000 k( 53) = ( -0.4000000 0.4000000 -0.7692308), wk = 0.0160000 k( 54) = ( -0.4000000 0.4000000 0.9615385), wk = 0.0080000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0040000 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0080000 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0080000 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0080000 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0080000 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0040000 k( 7) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.2000000 0.1000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 10) = ( 0.0000000 0.2000000 0.3000000), wk = 0.0320000 k( 11) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0320000 k( 12) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0160000 k( 13) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0160000 k( 14) = ( 0.0000000 0.4000000 0.1000000), wk = 0.0320000 k( 15) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 16) = ( 0.0000000 0.4000000 0.3000000), wk = 0.0320000 k( 17) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0320000 k( 18) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0160000 k( 19) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0080000 k( 20) = ( 0.2000000 0.2000000 0.1000000), wk = 0.0160000 k( 21) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 22) = ( 0.2000000 0.2000000 0.3000000), wk = 0.0160000 k( 23) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 24) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0080000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.2000000 0.4000000 0.1000000), wk = 0.0320000 k( 27) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0320000 k( 28) = ( 0.2000000 0.4000000 0.3000000), wk = 0.0320000 k( 29) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0320000 k( 30) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0080000 k( 32) = ( 0.4000000 0.4000000 0.1000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 34) = ( 0.4000000 0.4000000 0.3000000), wk = 0.0160000 k( 35) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 36) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0080000 k( 37) = ( -0.2000000 0.2000000 -0.0000000), wk = 0.0080000 k( 38) = ( -0.2000000 0.2000000 -0.1000000), wk = 0.0160000 k( 39) = ( -0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 40) = ( -0.2000000 0.2000000 -0.3000000), wk = 0.0160000 k( 41) = ( -0.2000000 0.2000000 -0.4000000), wk = 0.0160000 k( 42) = ( -0.2000000 0.2000000 0.5000000), wk = 0.0080000 k( 43) = ( -0.2000000 0.4000000 0.0000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.4000000 -0.1000000), wk = 0.0320000 k( 45) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0320000 k( 46) = ( -0.2000000 0.4000000 -0.3000000), wk = 0.0320000 k( 47) = ( -0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 48) = ( -0.2000000 0.4000000 0.5000000), wk = 0.0160000 k( 49) = ( -0.4000000 0.4000000 -0.0000000), wk = 0.0080000 k( 50) = ( -0.4000000 0.4000000 -0.1000000), wk = 0.0160000 k( 51) = ( -0.4000000 0.4000000 -0.2000000), wk = 0.0160000 k( 52) = ( -0.4000000 0.4000000 -0.3000000), wk = 0.0160000 k( 53) = ( -0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.4000000 0.5000000), wk = 0.0080000 Dense grid: 163159 G-vectors FFT dimensions: ( 90, 90, 45) Smooth grid: 36983 G-vectors FFT dimensions: ( 54, 54, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.20 Mb ( 272, 48) NL pseudopotentials 0.23 Mb ( 136, 112) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4533) G-vector shells 0.02 Mb ( 2049) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.80 Mb ( 272, 192) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.16 Mb ( 112, 2, 48) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 39.99938, renormalised to 40.00000 Starting wfc are 72 randomized atomic wfcs total cpu time spent up to now is 3.0 secs per-process dynamical memory: 26.1 Mb Self-consistent Calculation iteration # 1 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 total cpu time spent up to now is 8.3 secs total energy = -247.76103911 Ry Harris-Foulkes estimate = -248.66899551 Ry estimated scf accuracy < 1.32912282 Ry iteration # 2 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.32E-03, avg # of iterations = 4.4 total cpu time spent up to now is 15.5 secs total energy = -248.20642642 Ry Harris-Foulkes estimate = -248.69920544 Ry estimated scf accuracy < 0.98933069 Ry iteration # 3 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-03, avg # of iterations = 1.5 total cpu time spent up to now is 19.5 secs total energy = -248.18985493 Ry Harris-Foulkes estimate = -248.28726266 Ry estimated scf accuracy < 0.13856518 Ry iteration # 4 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 4.9 total cpu time spent up to now is 27.8 secs total energy = -248.36478761 Ry Harris-Foulkes estimate = -248.53385846 Ry estimated scf accuracy < 0.43179484 Ry iteration # 5 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.46E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.6 secs total energy = -248.36489372 Ry Harris-Foulkes estimate = -248.39011680 Ry estimated scf accuracy < 0.09221723 Ry iteration # 6 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.31E-04, avg # of iterations = 3.6 total cpu time spent up to now is 38.3 secs total energy = -248.39660690 Ry Harris-Foulkes estimate = -248.39664763 Ry estimated scf accuracy < 0.00238589 Ry iteration # 7 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.96E-06, avg # of iterations = 5.6 total cpu time spent up to now is 46.5 secs total energy = -248.39783453 Ry Harris-Foulkes estimate = -248.39855559 Ry estimated scf accuracy < 0.00099366 Ry iteration # 8 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 4.1 total cpu time spent up to now is 53.6 secs total energy = -248.39857888 Ry Harris-Foulkes estimate = -248.39861497 Ry estimated scf accuracy < 0.00102859 Ry iteration # 9 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-06, avg # of iterations = 1.0 total cpu time spent up to now is 57.3 secs total energy = -248.39839842 Ry Harris-Foulkes estimate = -248.39858304 Ry estimated scf accuracy < 0.00096043 Ry iteration # 10 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.40E-06, avg # of iterations = 1.0 total cpu time spent up to now is 61.1 secs total energy = -248.39833502 Ry Harris-Foulkes estimate = -248.39841090 Ry estimated scf accuracy < 0.00054322 Ry iteration # 11 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-06, avg # of iterations = 1.0 total cpu time spent up to now is 64.8 secs total energy = -248.39831728 Ry Harris-Foulkes estimate = -248.39835071 Ry estimated scf accuracy < 0.00029789 Ry iteration # 12 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.45E-07, avg # of iterations = 1.0 total cpu time spent up to now is 68.5 secs total energy = -248.39832359 Ry Harris-Foulkes estimate = -248.39832383 Ry estimated scf accuracy < 0.00020079 Ry iteration # 13 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-07, avg # of iterations = 1.0 total cpu time spent up to now is 72.3 secs total energy = -248.39831369 Ry Harris-Foulkes estimate = -248.39832669 Ry estimated scf accuracy < 0.00018415 Ry iteration # 14 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.60E-07, avg # of iterations = 1.0 total cpu time spent up to now is 76.0 secs total energy = -248.39825824 Ry Harris-Foulkes estimate = -248.39831669 Ry estimated scf accuracy < 0.00013811 Ry iteration # 15 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.45E-07, avg # of iterations = 3.4 total cpu time spent up to now is 81.3 secs total energy = -248.39828448 Ry Harris-Foulkes estimate = -248.39828500 Ry estimated scf accuracy < 0.00000304 Ry iteration # 16 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.60E-09, avg # of iterations = 5.0 total cpu time spent up to now is 89.2 secs total energy = -248.39828950 Ry Harris-Foulkes estimate = -248.39828949 Ry estimated scf accuracy < 0.00000020 Ry iteration # 17 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-10, avg # of iterations = 2.1 total cpu time spent up to now is 93.4 secs total energy = -248.39828951 Ry Harris-Foulkes estimate = -248.39828951 Ry estimated scf accuracy < 0.00000016 Ry iteration # 18 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.12E-10, avg # of iterations = 1.0 total cpu time spent up to now is 97.2 secs total energy = -248.39828952 Ry Harris-Foulkes estimate = -248.39828951 Ry estimated scf accuracy < 0.00000013 Ry iteration # 19 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 100.9 secs total energy = -248.39828960 Ry Harris-Foulkes estimate = -248.39828952 Ry estimated scf accuracy < 0.00000015 Ry iteration # 20 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 1.8 total cpu time spent up to now is 104.9 secs total energy = -248.39828963 Ry Harris-Foulkes estimate = -248.39828961 Ry estimated scf accuracy < 0.00000035 Ry iteration # 21 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 1.0 total cpu time spent up to now is 108.7 secs total energy = -248.39828951 Ry Harris-Foulkes estimate = -248.39828964 Ry estimated scf accuracy < 0.00000041 Ry iteration # 22 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 1.3 total cpu time spent up to now is 112.5 secs total energy = -248.39828944 Ry Harris-Foulkes estimate = -248.39828952 Ry estimated scf accuracy < 0.00000017 Ry iteration # 23 ecut= 81.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-10, avg # of iterations = 3.2 total cpu time spent up to now is 118.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4665 PWs) bands (ev): -90.6003 -90.6003 -90.5981 -90.5981 -90.5939 -90.5939 -90.5939 -90.5939 -12.7741 -12.7741 -11.2447 -11.2447 -11.2447 -11.2447 -11.0204 -11.0204 -0.3648 -0.3648 0.2275 0.2275 1.8670 1.8670 1.8822 1.8822 2.5198 2.5198 4.6070 4.6070 5.5636 5.5636 5.5880 5.5880 5.7986 5.7986 5.7993 5.7993 6.0220 6.0220 6.4556 6.4556 13.4251 13.4251 16.0735 16.0735 17.9097 17.9097 18.2009 18.2010 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.1923 ( 4657 PWs) bands (ev): -90.6000 -90.6000 -90.5979 -90.5979 -90.5937 -90.5937 -90.5936 -90.5936 -12.6621 -12.6621 -11.1631 -11.1631 -11.1630 -11.1630 -10.9535 -10.9535 -0.3421 -0.3421 0.3991 0.3991 1.9684 1.9684 1.9838 1.9838 2.5115 2.5115 4.1833 4.1833 5.2941 5.2941 5.2969 5.2969 5.5571 5.5571 5.5788 5.5788 5.9078 5.9078 5.9771 5.9771 13.6589 13.6589 15.7353 15.7353 18.3498 18.3499 18.4274 18.4275 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.3846 ( 4633 PWs) bands (ev): -90.5991 -90.5991 -90.5973 -90.5973 -90.5930 -90.5930 -90.5929 -90.5929 -12.3412 -12.3412 -10.9393 -10.9393 -10.9392 -10.9392 -10.7863 -10.7863 -0.3026 -0.3026 0.9011 0.9011 2.2573 2.2573 2.2731 2.2731 2.4014 2.4014 3.2738 3.2738 4.1947 4.1947 4.1949 4.1949 4.6760 4.6760 5.4107 5.4107 5.4336 5.4336 5.8050 5.8050 13.8442 13.8442 15.6247 15.6247 18.9152 18.9153 19.0987 19.0987 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5769 ( 4617 PWs) bands (ev): -90.5980 -90.5980 -90.5967 -90.5967 -90.5921 -90.5921 -90.5921 -90.5921 -11.8607 -11.8607 -10.6395 -10.6395 -10.6394 -10.6394 -10.6203 -10.6203 -0.3100 -0.3100 1.6912 1.6912 1.8897 1.8897 2.5336 2.5336 2.6661 2.6661 2.6795 2.6795 2.9928 2.9928 2.9945 2.9945 3.5498 3.5498 5.1712 5.1712 5.1928 5.1928 5.4098 5.4098 13.7392 13.7392 16.4957 16.4957 18.5684 18.5684 18.7238 18.7238 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.7692 ( 4602 PWs) bands (ev): -90.5970 -90.5970 -90.5963 -90.5963 -90.5914 -90.5914 -90.5914 -90.5914 -11.3153 -11.3153 -10.6050 -10.6050 -10.3740 -10.3740 -10.3739 -10.3739 -0.2871 -0.2871 0.9073 0.9073 2.0396 2.0396 2.0396 2.0396 2.3280 2.3280 2.6875 2.6875 2.9369 2.9369 3.1695 3.1695 3.1827 3.1827 4.7139 4.7139 4.8608 4.8608 4.8773 4.8773 14.1044 14.1044 16.7858 16.7858 17.8514 17.8514 18.5565 18.5565 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.9615 ( 4630 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.8486 -10.8486 -10.8485 -10.8485 -10.2661 -10.2661 -10.2660 -10.2660 0.0763 0.0763 0.0763 0.0763 1.7027 1.7027 1.7028 1.7028 2.5370 2.5370 2.5370 2.5370 3.4222 3.4222 3.4222 3.4222 3.7547 3.7547 3.7547 3.7547 4.6793 4.6793 4.6793 4.6793 15.1599 15.1599 15.1600 15.1600 18.6044 18.6044 18.6044 18.6044 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.0000 ( 4652 PWs) bands (ev): -90.6001 -90.6001 -90.5983 -90.5983 -90.5939 -90.5939 -90.5939 -90.5939 -12.6695 -12.6695 -11.5055 -11.5055 -11.2026 -11.2026 -10.9527 -10.9527 -0.2586 -0.2586 0.5462 0.5462 1.2457 1.2457 2.2640 2.2640 3.0354 3.0354 4.7038 4.7038 4.9175 4.9175 5.4917 5.4917 5.6598 5.6598 5.7938 5.7938 5.8646 5.8646 6.4004 6.4004 13.9082 13.9082 15.8252 15.8252 17.2897 17.2897 17.8957 17.8957 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.1923 ( 4646 PWs) bands (ev): -90.5998 -90.5998 -90.5981 -90.5981 -90.5936 -90.5936 -90.5936 -90.5936 -12.5593 -12.5593 -11.4192 -11.4192 -11.1227 -11.1227 -10.8851 -10.8851 -0.2131 -0.2131 0.6998 0.6998 1.3358 1.3358 2.3193 2.3193 3.0442 3.0442 4.2978 4.2978 4.7831 4.7831 5.2086 5.2086 5.3588 5.3588 5.4863 5.4863 5.8071 5.8071 5.9322 5.9322 14.1022 14.1022 15.6814 15.6814 17.4904 17.4904 18.1731 18.1731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.3846 ( 4627 PWs) bands (ev): -90.5990 -90.5990 -90.5975 -90.5975 -90.5930 -90.5930 -90.5929 -90.5929 -12.2444 -12.2444 -11.1832 -11.1832 -10.9051 -10.9051 -10.7123 -10.7123 -0.1196 -0.1196 1.1515 1.1515 1.5709 1.5709 2.3775 2.3775 2.9626 2.9626 3.5333 3.5333 3.9675 3.9675 4.2687 4.2687 4.3819 4.3819 5.2339 5.2339 5.3401 5.3401 5.7094 5.7094 14.2117 14.2117 15.7690 15.7690 17.8269 17.8269 18.4906 18.4906 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.5769 ( 4609 PWs) bands (ev): -90.5979 -90.5979 -90.5968 -90.5968 -90.5921 -90.5921 -90.5921 -90.5921 -11.7760 -11.7760 -10.8748 -10.8748 -10.6184 -10.6184 -10.5188 -10.5188 -0.0873 -0.0873 1.7133 1.7133 1.8052 1.8052 2.1293 2.1293 2.3451 2.3451 3.0325 3.0325 3.1013 3.1013 3.3570 3.3570 3.5512 3.5512 4.9996 4.9996 5.1142 5.1142 5.4089 5.4089 14.1023 14.1023 16.5083 16.5083 17.8318 17.8318 18.3205 18.3205 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000 0.7692 ( 4606 PWs) bands (ev): -90.5969 -90.5969 -90.5964 -90.5964 -90.5914 -90.5914 -90.5914 -90.5914 -11.2527 -11.2527 -10.6751 -10.6751 -10.3795 -10.3795 -10.3755 -10.3755 -0.1038 -0.1038 0.9203 0.9203 1.8751 1.8751 1.9601 1.9601 1.9985 1.9985 2.3125 2.3125 3.0378 3.0378 3.5439 3.5439 3.6028 3.6028 4.7326 4.7326 4.8268 4.8268 4.8927 4.8927 14.4347 14.4347 16.7874 16.7874 17.3498 17.3498 18.0697 18.0697 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2000-0.9615 ( 4614 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.8259 -10.8259 -10.8258 -10.8258 -10.2927 -10.2927 -10.2927 -10.2927 0.1702 0.1702 0.1718 0.1718 1.6237 1.6237 1.6267 1.6267 2.1392 2.1392 2.1415 2.1415 3.6945 3.6945 3.7039 3.7039 3.9424 3.9424 3.9470 3.9470 4.6886 4.6886 4.6925 4.6925 15.3881 15.3881 15.3911 15.3911 17.8481 17.8481 17.8510 17.8510 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.0000 ( 4628 PWs) bands (ev): -90.5996 -90.5996 -90.5989 -90.5989 -90.5939 -90.5939 -90.5938 -90.5938 -12.3744 -12.3744 -11.9495 -11.9495 -11.0962 -11.0962 -10.9839 -10.9839 -0.0019 -0.0019 0.5059 0.5059 1.5775 1.5775 2.8837 2.8837 3.1548 3.1548 3.9581 3.9581 4.9700 4.9700 5.2821 5.2821 5.2857 5.2857 5.3318 5.3318 6.0331 6.0331 6.2410 6.2410 14.9518 14.9518 16.0933 16.0933 16.1542 16.1542 16.9903 16.9903 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.1923 ( 4634 PWs) bands (ev): -90.5993 -90.5993 -90.5987 -90.5987 -90.5936 -90.5936 -90.5936 -90.5936 -12.2696 -12.2696 -11.8532 -11.8532 -11.0207 -11.0207 -10.9137 -10.9137 0.0831 0.0831 0.6023 0.6023 1.6835 1.6835 2.9542 2.9542 3.0925 3.0925 3.7857 3.7857 4.6143 4.6143 4.9140 4.9140 5.2606 5.2606 5.3461 5.3461 5.5589 5.5589 5.7786 5.7786 15.1112 15.1112 16.0903 16.0903 16.3016 16.3016 17.1193 17.1193 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.3846 ( 4631 PWs) bands (ev): -90.5985 -90.5985 -90.5980 -90.5980 -90.5929 -90.5929 -90.5929 -90.5929 -11.9725 -11.9725 -11.5845 -11.5845 -10.8191 -10.8191 -10.7304 -10.7304 0.3010 0.3010 0.8682 0.8682 1.9476 1.9476 2.6878 2.6878 3.0166 3.0166 3.1240 3.1240 4.0889 4.0889 4.1938 4.1938 4.4732 4.4732 4.9127 4.9127 5.1904 5.1904 5.3453 5.3453 15.1886 15.1886 16.2843 16.2843 16.4831 16.4831 17.3019 17.3019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.5769 ( 4635 PWs) bands (ev): -90.5976 -90.5976 -90.5972 -90.5972 -90.5921 -90.5921 -90.5921 -90.5921 -11.5403 -11.5403 -11.2097 -11.2097 -10.5665 -10.5665 -10.5164 -10.5164 0.4977 0.4977 1.2235 1.2235 1.7505 1.7505 1.8564 1.8564 2.3803 2.3803 2.8427 2.8427 3.4036 3.4036 3.5711 3.5711 4.0837 4.0837 4.5948 4.5948 5.0397 5.0397 5.2320 5.2320 15.0728 15.0728 16.4183 16.4183 16.7444 16.7444 17.4119 17.4119 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000 0.7692 ( 4637 PWs) bands (ev): -90.5968 -90.5968 -90.5966 -90.5966 -90.5914 -90.5914 -90.5914 -90.5914 -11.0831 -11.0831 -10.8616 -10.8616 -10.3824 -10.3824 -10.3793 -10.3793 0.3872 0.3872 0.8738 0.8738 1.5419 1.5419 1.5446 1.5446 1.8425 1.8425 1.9177 1.9177 3.5983 3.5983 3.7255 3.7255 4.0932 4.0932 4.5269 4.5269 4.8474 4.8474 4.9383 4.9383 15.2503 15.2503 16.2573 16.2573 17.0747 17.0747 17.3486 17.3486 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4000-0.9615 ( 4616 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.7835 -10.7835 -10.7835 -10.7835 -10.3415 -10.3415 -10.3414 -10.3414 0.3747 0.3747 0.3779 0.3779 1.5206 1.5206 1.5242 1.5242 1.6390 1.6390 1.6391 1.6391 3.8607 3.8607 3.8709 3.8709 4.3156 4.3156 4.3213 4.3213 4.7160 4.7160 4.7205 4.7205 15.8150 15.8150 15.8202 15.8202 17.0039 17.0039 17.0046 17.0047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000-0.0000 ( 4650 PWs) bands (ev): -90.5999 -90.5999 -90.5985 -90.5985 -90.5939 -90.5939 -90.5938 -90.5938 -12.5688 -12.5688 -11.5511 -11.5511 -11.3072 -11.3072 -10.9552 -10.9552 -0.0782 -0.0782 0.7453 0.7453 1.2655 1.2655 2.1810 2.1810 3.4312 3.4312 4.6066 4.6066 4.7979 4.7979 5.0132 5.0132 5.6424 5.6424 5.6810 5.6810 5.7828 5.7828 6.3347 6.3347 14.2683 14.2683 15.5946 15.5946 17.2399 17.2399 17.4423 17.4423 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.1923 ( 4627 PWs) bands (ev): -90.5996 -90.5996 -90.5983 -90.5983 -90.5937 -90.5937 -90.5936 -90.5936 -12.4605 -12.4605 -11.4652 -11.4652 -11.2236 -11.2236 -10.8865 -10.8865 -0.0299 -0.0299 0.9020 0.9020 1.3110 1.3110 2.2756 2.2756 3.3968 3.3968 4.4066 4.4066 4.4946 4.4946 5.0102 5.0102 5.2097 5.2097 5.2382 5.2382 5.7317 5.7317 5.8853 5.8853 14.4478 14.4478 15.5846 15.5846 17.3552 17.3552 17.6218 17.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.3846 ( 4628 PWs) bands (ev): -90.5988 -90.5988 -90.5977 -90.5977 -90.5930 -90.5930 -90.5929 -90.5929 -12.1517 -12.1517 -11.2315 -11.2315 -10.9945 -10.9945 -10.7092 -10.7092 0.0765 0.0765 1.3481 1.3481 1.4010 1.4010 2.5384 2.5384 2.9831 2.9831 3.6993 3.6993 3.9981 3.9981 4.1243 4.1243 4.2675 4.2675 4.9840 4.9840 5.1878 5.1878 5.6388 5.6388 14.5169 14.5169 15.8460 15.8460 17.4898 17.4898 17.6868 17.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.5769 ( 4617 PWs) bands (ev): -90.5978 -90.5978 -90.5969 -90.5969 -90.5921 -90.5921 -90.5921 -90.5921 -11.6959 -11.6959 -10.9278 -10.9278 -10.6869 -10.6869 -10.5060 -10.5060 0.1029 0.1029 1.4335 1.4335 1.9329 1.9329 2.0157 2.0157 2.8138 2.8138 2.8708 2.8708 3.0262 3.0262 3.1479 3.1479 3.9121 3.9121 4.8947 4.8947 4.9403 4.9403 5.3942 5.3942 14.3895 14.3895 16.4297 16.4297 17.3903 17.3903 17.4467 17.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000 0.7692 ( 4627 PWs) bands (ev): -90.5969 -90.5969 -90.5964 -90.5964 -90.5914 -90.5914 -90.5914 -90.5914 -11.1953 -11.1953 -10.7132 -10.7132 -10.4137 -10.4137 -10.3732 -10.3732 -0.0084 -0.0084 0.9839 0.9839 1.5044 1.5044 1.7144 1.7144 2.0217 2.0217 2.5872 2.5872 3.1144 3.1144 3.4299 3.4299 3.9762 3.9762 4.7189 4.7189 4.7883 4.7883 4.9217 4.9217 14.6491 14.6491 16.5098 16.5098 16.8280 16.8280 17.1155 17.1155 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.2000-0.9615 ( 4642 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.8159 -10.8159 -10.7988 -10.7988 -10.3244 -10.3244 -10.3025 -10.3025 0.0086 0.0086 0.4556 0.4556 1.4246 1.4246 1.6002 1.6002 1.6340 1.6340 2.5112 2.5112 3.4650 3.4650 4.0376 4.0376 4.0602 4.0602 4.1647 4.1647 4.6858 4.6858 4.7049 4.7049 15.2570 15.2570 15.7787 15.7787 16.5153 16.5153 16.9731 16.9731 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000-0.0000 ( 4629 PWs) bands (ev): -90.5995 -90.5995 -90.5990 -90.5990 -90.5939 -90.5939 -90.5938 -90.5938 -12.2871 -12.2871 -11.8924 -11.8924 -11.2249 -11.2249 -11.0604 -11.0604 0.2537 0.2537 0.7337 0.7337 1.6886 1.6886 2.7226 2.7226 3.3349 3.3349 3.8190 3.8190 4.7711 4.7711 5.0556 5.0556 5.1404 5.1404 5.4011 5.4011 5.9291 5.9291 6.1543 6.1543 15.0288 15.0288 15.6584 15.6584 16.4506 16.4506 16.8583 16.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.1923 ( 4634 PWs) bands (ev): -90.5992 -90.5992 -90.5987 -90.5987 -90.5937 -90.5937 -90.5936 -90.5936 -12.1842 -12.1842 -11.7981 -11.7981 -11.1452 -11.1452 -10.9872 -10.9872 0.3253 0.3253 0.8073 0.8073 1.7872 1.7872 2.7845 2.7845 3.3270 3.3270 3.6950 3.6950 4.6306 4.6306 4.8227 4.8227 4.8849 4.8849 5.1891 5.1891 5.5232 5.5232 5.6997 5.6997 15.2154 15.2154 15.7795 15.7795 16.5064 16.5064 16.9458 16.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.3846 ( 4633 PWs) bands (ev): -90.5985 -90.5985 -90.5980 -90.5980 -90.5930 -90.5930 -90.5929 -90.5929 -11.8937 -11.8937 -11.5364 -11.5364 -10.9297 -10.9297 -10.7939 -10.7939 0.4982 0.4982 0.9736 0.9736 2.0320 2.0320 2.8250 2.8250 3.0512 3.0512 3.1686 3.1686 3.9724 3.9724 4.2427 4.2427 4.3082 4.3082 4.7188 4.7188 4.9462 4.9462 5.2944 5.2944 15.3159 15.3159 16.1402 16.1402 16.4845 16.4845 16.9735 16.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.5769 ( 4622 PWs) bands (ev): -90.5975 -90.5975 -90.5972 -90.5972 -90.5921 -90.5921 -90.5921 -90.5921 -11.4750 -11.4750 -11.1759 -11.1759 -10.6511 -10.6511 -10.5602 -10.5602 0.5660 0.5660 1.0441 1.0441 1.9714 1.9714 2.1738 2.1738 2.3627 2.3627 2.6924 2.6924 3.4800 3.4800 3.5488 3.5488 4.1381 4.1381 4.4358 4.4358 4.8878 4.8878 5.1968 5.1968 15.1400 15.1400 16.1644 16.1644 16.5569 16.5569 16.8116 16.8116 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000 0.7692 ( 4633 PWs) bands (ev): -90.5967 -90.5967 -90.5966 -90.5966 -90.5914 -90.5914 -90.5914 -90.5914 -11.0419 -11.0419 -10.8507 -10.8507 -10.4243 -10.4243 -10.3986 -10.3986 0.2723 0.2723 0.6971 0.6971 1.5825 1.5825 1.6662 1.6662 1.7801 1.7801 2.1714 2.1714 3.6414 3.6414 3.8063 3.8063 4.1258 4.1258 4.4844 4.4844 4.8219 4.8219 4.9545 4.9545 15.1703 15.1703 15.8636 15.8636 16.3093 16.3093 16.4295 16.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2000 0.4000-0.9615 ( 4636 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.7803 -10.7803 -10.7678 -10.7678 -10.3581 -10.3581 -10.3426 -10.3426 0.1032 0.1032 0.3928 0.3928 1.3111 1.3111 1.4057 1.4057 1.6811 1.6811 2.1897 2.1897 3.7399 3.7399 4.0156 4.0156 4.3572 4.3572 4.4717 4.4717 4.6986 4.6986 4.7429 4.7429 15.4461 15.4461 15.7802 15.7802 15.8930 15.8930 16.0812 16.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000-0.0000 ( 4640 PWs) bands (ev): -90.5993 -90.5993 -90.5991 -90.5991 -90.5939 -90.5939 -90.5939 -90.5939 -12.0551 -12.0551 -11.8360 -11.8360 -11.4046 -11.4046 -11.2652 -11.2652 0.7683 0.7683 1.0940 1.0940 1.9666 1.9666 2.8325 2.8325 3.0535 3.0535 3.8294 3.8294 4.0628 4.0628 4.5588 4.5588 5.2833 5.2833 5.5084 5.5084 5.7553 5.7553 5.9363 5.9363 15.3432 15.3432 15.8259 15.8259 16.0023 16.0023 16.4383 16.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.1923 ( 4626 PWs) bands (ev): -90.5990 -90.5990 -90.5988 -90.5988 -90.5937 -90.5937 -90.5936 -90.5936 -11.9580 -11.9580 -11.7450 -11.7450 -11.3183 -11.3183 -11.1846 -11.1846 0.8120 0.8120 1.1076 1.1076 2.0740 2.0740 2.8617 2.8617 3.1330 3.1330 3.8978 3.8978 3.9698 3.9698 4.4777 4.4777 4.8784 4.8784 5.0293 5.0293 5.4103 5.4103 5.5023 5.5023 15.5337 15.5337 15.9484 15.9484 16.1193 16.1193 16.5319 16.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.3846 ( 4632 PWs) bands (ev): -90.5983 -90.5983 -90.5981 -90.5981 -90.5930 -90.5930 -90.5929 -90.5929 -11.6866 -11.6866 -11.4945 -11.4945 -11.0811 -11.0811 -10.9665 -10.9665 0.8850 0.8850 1.0883 1.0883 2.3237 2.3237 2.8111 2.8111 3.2867 3.2867 3.3848 3.3848 3.9309 3.9309 3.9392 3.9392 4.1207 4.1207 4.2480 4.2480 4.7850 4.7850 5.0273 5.0273 15.6819 15.6819 16.1359 16.1359 16.2246 16.2246 16.4571 16.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.5769 ( 4626 PWs) bands (ev): -90.5974 -90.5974 -90.5973 -90.5973 -90.5921 -90.5921 -90.5921 -90.5921 -11.3070 -11.3070 -11.1562 -11.1562 -10.7616 -10.7616 -10.6848 -10.6848 0.7231 0.7231 0.8762 0.8762 2.1470 2.1470 2.2746 2.2746 2.5296 2.5296 3.0172 3.0172 3.2071 3.2071 3.8811 3.8811 3.8847 3.8847 4.3408 4.3408 4.6597 4.6597 4.9790 4.9790 15.4032 15.4032 15.9842 15.9842 15.9895 15.9895 16.1820 16.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000 0.7692 ( 4631 PWs) bands (ev): -90.5967 -90.5967 -90.5966 -90.5966 -90.5914 -90.5914 -90.5914 -90.5914 -10.9416 -10.9416 -10.8574 -10.8574 -10.4768 -10.4768 -10.4543 -10.4543 0.2420 0.2420 0.4049 0.4049 1.4146 1.4146 1.4884 1.4884 2.2570 2.2570 2.6769 2.6769 3.4556 3.4556 3.8539 3.8539 4.2487 4.2487 4.5527 4.5527 4.7581 4.7581 4.9207 4.9207 15.1431 15.1431 15.4920 15.4920 15.5377 15.5377 15.7991 15.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.4000 0.4000-0.9615 ( 4642 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.7623 -10.7623 -10.7539 -10.7539 -10.3707 -10.3707 -10.3604 -10.3604 0.0036 0.0036 0.1411 0.1411 1.0992 1.0992 1.1548 1.1548 2.2542 2.2542 2.6234 2.6234 3.5764 3.5764 3.8556 3.8556 4.5543 4.5543 4.6211 4.6211 4.7854 4.7854 4.8229 4.8229 15.1387 15.1387 15.2422 15.2422 15.3226 15.3226 15.5141 15.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000-0.0000 ( 4650 PWs) bands (ev): -90.5999 -90.5999 -90.5985 -90.5985 -90.5939 -90.5939 -90.5939 -90.5939 -12.5688 -12.5688 -11.5510 -11.5510 -11.3072 -11.3072 -10.9552 -10.9552 -0.0781 -0.0781 0.7453 0.7453 1.2655 1.2655 2.1810 2.1810 3.4312 3.4312 4.6066 4.6066 4.7979 4.7979 5.0132 5.0132 5.6424 5.6424 5.6810 5.6810 5.7828 5.7828 6.3347 6.3347 14.2683 14.2683 15.5946 15.5946 17.2399 17.2399 17.4422 17.4422 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000-0.1923 ( 4627 PWs) bands (ev): -90.5996 -90.5996 -90.5983 -90.5983 -90.5936 -90.5936 -90.5936 -90.5936 -12.4605 -12.4605 -11.4652 -11.4652 -11.2237 -11.2237 -10.8865 -10.8865 -0.0299 -0.0299 0.9020 0.9020 1.3110 1.3110 2.2756 2.2756 3.3968 3.3968 4.4066 4.4066 4.4946 4.4946 5.0102 5.0102 5.2096 5.2096 5.2382 5.2382 5.7317 5.7317 5.8853 5.8853 14.4478 14.4478 15.5846 15.5846 17.3552 17.3552 17.6218 17.6218 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000-0.3846 ( 4628 PWs) bands (ev): -90.5988 -90.5988 -90.5977 -90.5977 -90.5929 -90.5929 -90.5929 -90.5929 -12.1517 -12.1517 -11.2314 -11.2314 -10.9945 -10.9945 -10.7091 -10.7091 0.0765 0.0765 1.3481 1.3481 1.4010 1.4010 2.5384 2.5384 2.9830 2.9830 3.6993 3.6993 3.9980 3.9980 4.1243 4.1243 4.2676 4.2676 4.9840 4.9840 5.1878 5.1878 5.6388 5.6388 14.5169 14.5169 15.8461 15.8461 17.4898 17.4898 17.6868 17.6868 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000-0.5769 ( 4617 PWs) bands (ev): -90.5978 -90.5978 -90.5969 -90.5969 -90.5921 -90.5921 -90.5921 -90.5921 -11.6959 -11.6959 -10.9278 -10.9278 -10.6869 -10.6869 -10.5060 -10.5060 0.1029 0.1029 1.4335 1.4335 1.9329 1.9329 2.0157 2.0157 2.8138 2.8138 2.8708 2.8708 3.0262 3.0262 3.1479 3.1479 3.9121 3.9121 4.8947 4.8947 4.9403 4.9403 5.3942 5.3942 14.3895 14.3895 16.4297 16.4297 17.3903 17.3903 17.4467 17.4467 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000-0.7692 ( 4627 PWs) bands (ev): -90.5969 -90.5969 -90.5964 -90.5964 -90.5914 -90.5914 -90.5914 -90.5914 -11.1953 -11.1953 -10.7132 -10.7132 -10.4138 -10.4138 -10.3731 -10.3731 -0.0084 -0.0084 0.9838 0.9838 1.5044 1.5044 1.7144 1.7144 2.0217 2.0217 2.5872 2.5872 3.1144 3.1144 3.4299 3.4299 3.9762 3.9762 4.7189 4.7189 4.7883 4.7883 4.9217 4.9217 14.6491 14.6491 16.5098 16.5098 16.8280 16.8280 17.1155 17.1155 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.2000 0.9615 ( 4642 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.8159 -10.8159 -10.7988 -10.7988 -10.3244 -10.3244 -10.3025 -10.3025 0.0086 0.0086 0.4556 0.4556 1.4246 1.4246 1.6002 1.6002 1.6341 1.6341 2.5112 2.5112 3.4650 3.4650 4.0377 4.0377 4.0602 4.0602 4.1647 4.1647 4.6858 4.6858 4.7048 4.7048 15.2570 15.2570 15.7787 15.7787 16.5153 16.5153 16.9730 16.9730 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000-0.0000 ( 4629 PWs) bands (ev): -90.5995 -90.5995 -90.5990 -90.5990 -90.5939 -90.5939 -90.5939 -90.5939 -12.2871 -12.2871 -11.8923 -11.8923 -11.2249 -11.2249 -11.0604 -11.0604 0.2537 0.2537 0.7337 0.7337 1.6886 1.6886 2.7226 2.7226 3.3349 3.3349 3.8190 3.8190 4.7711 4.7711 5.0556 5.0556 5.1404 5.1404 5.4011 5.4011 5.9291 5.9291 6.1543 6.1543 15.0288 15.0288 15.6584 15.6584 16.4506 16.4506 16.8583 16.8583 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000-0.1923 ( 4634 PWs) bands (ev): -90.5992 -90.5992 -90.5987 -90.5987 -90.5936 -90.5936 -90.5936 -90.5936 -12.1842 -12.1842 -11.7981 -11.7981 -11.1452 -11.1452 -10.9872 -10.9872 0.3253 0.3253 0.8073 0.8073 1.7872 1.7872 2.7845 2.7845 3.3269 3.3269 3.6950 3.6950 4.6306 4.6306 4.8227 4.8227 4.8849 4.8849 5.1891 5.1891 5.5232 5.5232 5.6997 5.6997 15.2154 15.2154 15.7795 15.7795 16.5064 16.5064 16.9458 16.9458 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000-0.3846 ( 4633 PWs) bands (ev): -90.5985 -90.5985 -90.5980 -90.5980 -90.5929 -90.5929 -90.5929 -90.5929 -11.8937 -11.8937 -11.5364 -11.5364 -10.9297 -10.9297 -10.7939 -10.7939 0.4982 0.4982 0.9736 0.9736 2.0320 2.0320 2.8250 2.8250 3.0512 3.0512 3.1686 3.1686 3.9724 3.9724 4.2427 4.2427 4.3082 4.3082 4.7188 4.7188 4.9462 4.9462 5.2944 5.2944 15.3159 15.3159 16.1402 16.1402 16.4845 16.4845 16.9735 16.9735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000-0.5769 ( 4622 PWs) bands (ev): -90.5975 -90.5975 -90.5972 -90.5972 -90.5921 -90.5921 -90.5921 -90.5921 -11.4750 -11.4750 -11.1759 -11.1759 -10.6511 -10.6511 -10.5602 -10.5602 0.5660 0.5660 1.0441 1.0441 1.9714 1.9714 2.1738 2.1738 2.3627 2.3627 2.6925 2.6925 3.4800 3.4800 3.5488 3.5488 4.1381 4.1381 4.4358 4.4358 4.8878 4.8878 5.1968 5.1968 15.1400 15.1400 16.1644 16.1644 16.5569 16.5569 16.8115 16.8115 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000-0.7692 ( 4633 PWs) bands (ev): -90.5967 -90.5967 -90.5966 -90.5966 -90.5914 -90.5914 -90.5914 -90.5914 -11.0419 -11.0419 -10.8506 -10.8506 -10.4244 -10.4244 -10.3986 -10.3986 0.2723 0.2723 0.6971 0.6971 1.5825 1.5825 1.6662 1.6662 1.7802 1.7802 2.1714 2.1714 3.6414 3.6414 3.8063 3.8063 4.1258 4.1258 4.4844 4.4844 4.8218 4.8218 4.9545 4.9545 15.1703 15.1703 15.8635 15.8635 16.3093 16.3093 16.4295 16.4295 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.2000 0.4000 0.9615 ( 4636 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.7803 -10.7803 -10.7678 -10.7678 -10.3581 -10.3581 -10.3427 -10.3427 0.1032 0.1032 0.3928 0.3928 1.3111 1.3111 1.4057 1.4057 1.6812 1.6812 2.1896 2.1896 3.7399 3.7399 4.0156 4.0156 4.3572 4.3572 4.4718 4.4718 4.6986 4.6986 4.7429 4.7429 15.4462 15.4462 15.7801 15.7801 15.8930 15.8930 16.0812 16.0812 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000-0.0000 ( 4640 PWs) bands (ev): -90.5993 -90.5993 -90.5991 -90.5991 -90.5939 -90.5939 -90.5939 -90.5939 -12.0551 -12.0551 -11.8360 -11.8360 -11.4047 -11.4047 -11.2652 -11.2652 0.7683 0.7683 1.0940 1.0940 1.9666 1.9666 2.8325 2.8325 3.0536 3.0536 3.8294 3.8294 4.0628 4.0628 4.5588 4.5588 5.2833 5.2833 5.5084 5.5084 5.7552 5.7552 5.9363 5.9363 15.3432 15.3432 15.8259 15.8259 16.0023 16.0023 16.4383 16.4383 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000-0.1923 ( 4626 PWs) bands (ev): -90.5990 -90.5990 -90.5988 -90.5988 -90.5937 -90.5937 -90.5936 -90.5936 -11.9580 -11.9580 -11.7450 -11.7450 -11.3183 -11.3183 -11.1846 -11.1846 0.8120 0.8120 1.1076 1.1076 2.0740 2.0740 2.8617 2.8617 3.1330 3.1330 3.8978 3.8978 3.9698 3.9698 4.4777 4.4777 4.8784 4.8784 5.0293 5.0293 5.4103 5.4103 5.5023 5.5023 15.5337 15.5337 15.9485 15.9485 16.1193 16.1193 16.5319 16.5319 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000-0.3846 ( 4632 PWs) bands (ev): -90.5983 -90.5983 -90.5981 -90.5981 -90.5930 -90.5930 -90.5929 -90.5929 -11.6866 -11.6866 -11.4945 -11.4945 -11.0811 -11.0811 -10.9665 -10.9665 0.8850 0.8850 1.0883 1.0883 2.3237 2.3237 2.8111 2.8111 3.2867 3.2867 3.3848 3.3848 3.9309 3.9309 3.9391 3.9391 4.1207 4.1207 4.2480 4.2480 4.7851 4.7851 5.0273 5.0273 15.6819 15.6819 16.1359 16.1359 16.2246 16.2246 16.4571 16.4571 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000-0.5769 ( 4626 PWs) bands (ev): -90.5974 -90.5974 -90.5973 -90.5973 -90.5921 -90.5921 -90.5921 -90.5921 -11.3070 -11.3070 -11.1561 -11.1561 -10.7617 -10.7617 -10.6848 -10.6848 0.7231 0.7231 0.8762 0.8762 2.1470 2.1470 2.2746 2.2746 2.5296 2.5296 3.0172 3.0172 3.2071 3.2071 3.8811 3.8811 3.8847 3.8847 4.3408 4.3408 4.6597 4.6597 4.9790 4.9790 15.4032 15.4032 15.9842 15.9842 15.9895 15.9895 16.1820 16.1820 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000-0.7692 ( 4631 PWs) bands (ev): -90.5967 -90.5967 -90.5966 -90.5966 -90.5914 -90.5914 -90.5914 -90.5914 -10.9416 -10.9416 -10.8574 -10.8574 -10.4768 -10.4768 -10.4542 -10.4542 0.2420 0.2420 0.4049 0.4049 1.4146 1.4146 1.4884 1.4884 2.2570 2.2570 2.6768 2.6768 3.4556 3.4556 3.8539 3.8539 4.2487 4.2487 4.5528 4.5528 4.7581 4.7581 4.9207 4.9207 15.1431 15.1431 15.4919 15.4919 15.5377 15.5377 15.7991 15.7991 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.4000 0.4000 0.9615 ( 4642 PWs) bands (ev): -90.5964 -90.5964 -90.5964 -90.5964 -90.5912 -90.5912 -90.5911 -90.5911 -10.7623 -10.7623 -10.7538 -10.7538 -10.3707 -10.3707 -10.3605 -10.3605 0.0037 0.0037 0.1411 0.1411 1.0992 1.0992 1.1548 1.1548 2.2543 2.2543 2.6234 2.6234 3.5764 3.5764 3.8556 3.8556 4.5543 4.5543 4.6212 4.6212 4.7854 4.7854 4.8229 4.8229 15.1387 15.1387 15.2422 15.2422 15.3226 15.3226 15.5141 15.5141 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 12.2663 ev ! total energy = -248.39828947 Ry Harris-Foulkes estimate = -248.39828947 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -103.61352795 Ry hartree contribution = 58.62021428 Ry xc contribution = -53.75487452 Ry ewald contribution = -149.65010129 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 23 iterations Writing output data file BeO.save init_run : 2.17s CPU 2.31s WALL ( 1 calls) electrons : 113.31s CPU 115.39s WALL ( 1 calls) Called by init_run: wfcinit : 1.97s CPU 2.06s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 96.38s CPU 98.17s WALL ( 23 calls) sum_band : 15.91s CPU 16.16s WALL ( 23 calls) v_of_rho : 0.26s CPU 0.26s WALL ( 24 calls) v_h : 0.03s CPU 0.02s WALL ( 24 calls) v_xc : 0.23s CPU 0.24s WALL ( 24 calls) newd : 0.47s CPU 0.48s WALL ( 24 calls) mix_rho : 0.17s CPU 0.16s WALL ( 23 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.23s WALL ( 2538 calls) cegterg : 93.82s CPU 95.14s WALL ( 1242 calls) Called by sum_band: sum_band:bec : 0.85s CPU 0.82s WALL ( 1242 calls) addusdens : 0.50s CPU 0.50s WALL ( 23 calls) Called by *egterg: h_psi : 63.27s CPU 64.36s WALL ( 4336 calls) s_psi : 2.06s CPU 2.16s WALL ( 4336 calls) g_psi : 0.15s CPU 0.15s WALL ( 3040 calls) cdiaghg : 20.46s CPU 20.83s WALL ( 4282 calls) cegterg:over : 2.84s CPU 2.74s WALL ( 3040 calls) cegterg:upda : 2.58s CPU 2.44s WALL ( 3040 calls) cegterg:last : 1.04s CPU 1.01s WALL ( 1292 calls) cdiaghg:chol : 1.24s CPU 1.25s WALL ( 4282 calls) cdiaghg:inve : 0.70s CPU 0.72s WALL ( 4282 calls) cdiaghg:para : 1.22s CPU 1.19s WALL ( 8564 calls) Called by h_psi: h_psi:vloc : 56.97s CPU 58.09s WALL ( 4336 calls) h_psi:vnl : 6.09s CPU 6.05s WALL ( 4336 calls) add_vuspsi : 2.36s CPU 2.32s WALL ( 4336 calls) General routines calbec : 4.87s CPU 4.91s WALL ( 5578 calls) fft : 0.50s CPU 0.49s WALL ( 728 calls) ffts : 0.04s CPU 0.03s WALL ( 188 calls) fftw : 60.05s CPU 61.26s WALL ( 732096 calls) interpolate : 0.16s CPU 0.17s WALL ( 188 calls) Parallel routines fft_scatter : 23.64s CPU 24.03s WALL ( 733012 calls) PWSCF : 1m58.45s CPU 2m 2.13s WALL This run was terminated on: 14:25: 5 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=