Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:32 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 Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 4P 4P 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 104 62 18 3120 1414 222 Max 105 63 19 3123 1436 224 Sum 3777 2241 657 112373 51219 8043 bravais-lattice index = 14 lattice parameter (alat) = 12.1024 a.u. unit-cell volume = 1140.8176 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 96.00 number of Kohn-Sham states= 116 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 324.0000 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)= 12.102372 celldm(2)= 1.000000 celldm(3)= 0.643583 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 0.643583 ) 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 1.553801 ) 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 Nb read from file: /users/gautes/Pseudo/Nb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: c1e153ab096482f446ae869583c6ae55 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1227 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for P read from file: /users/gautes/Pseudo/P.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 667ec27f6326587e4f0d1734a2230026 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1147 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) P 5.00 30.97380 P( 1.00) 16 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 24 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.2589668), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5179335), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7769003), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2589668), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5179335), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7769003), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2589668), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5179335), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7769003), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2589668), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5179335), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7769003), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2589668), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5179335), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7769003), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2589668), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5179335), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7769003), wk = 0.0104167 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0104167 k( 2) = ( 0.0000000 0.0000000 0.1666667), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.1666667), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.3333333), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.1666667), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.1666667), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.3333333), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.1666667), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.3333333), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.1666667), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.3333333), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0104167 Dense grid: 112373 G-vectors FFT dimensions: ( 72, 72, 45) Smooth grid: 51219 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.64 Mb ( 360, 116) NL pseudopotentials 0.76 Mb ( 180, 276) Each V/rho on FFT grid 0.16 Mb ( 10368) Each G-vector array 0.02 Mb ( 3123) G-vector shells 0.01 Mb ( 1492) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.55 Mb ( 360, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 1.27 Mb ( 10368, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 95.99702, renormalised to 96.00000 Starting wfc are 148 randomized atomic wfcs total cpu time spent up to now is 6.7 secs per-process dynamical memory: 68.4 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 15.7 secs total energy = -587.03698623 Ry Harris-Foulkes estimate = -590.51119365 Ry estimated scf accuracy < 4.65660284 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 3.8 total cpu time spent up to now is 27.4 secs total energy = -585.32879561 Ry Harris-Foulkes estimate = -592.07975355 Ry estimated scf accuracy < 18.77326496 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.85E-03, avg # of iterations = 3.1 total cpu time spent up to now is 35.6 secs total energy = -589.09942396 Ry Harris-Foulkes estimate = -589.66720359 Ry estimated scf accuracy < 1.63941948 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-03, avg # of iterations = 2.5 total cpu time spent up to now is 42.9 secs total energy = -589.30769848 Ry Harris-Foulkes estimate = -589.37720898 Ry estimated scf accuracy < 0.26261367 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.74E-04, avg # of iterations = 4.5 total cpu time spent up to now is 52.3 secs total energy = -589.35184785 Ry Harris-Foulkes estimate = -589.36673443 Ry estimated scf accuracy < 0.05004711 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.21E-05, avg # of iterations = 2.8 total cpu time spent up to now is 59.3 secs total energy = -589.35315957 Ry Harris-Foulkes estimate = -589.35724027 Ry estimated scf accuracy < 0.01061921 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.6 total cpu time spent up to now is 71.2 secs total energy = -589.35585655 Ry Harris-Foulkes estimate = -589.35683780 Ry estimated scf accuracy < 0.00235875 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-06, avg # of iterations = 2.2 total cpu time spent up to now is 77.7 secs total energy = -589.35586384 Ry Harris-Foulkes estimate = -589.35610515 Ry estimated scf accuracy < 0.00038672 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 4.0 total cpu time spent up to now is 89.6 secs total energy = -589.35615411 Ry Harris-Foulkes estimate = -589.35630212 Ry estimated scf accuracy < 0.00051967 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.03E-07, avg # of iterations = 1.0 total cpu time spent up to now is 95.3 secs total energy = -589.35611552 Ry Harris-Foulkes estimate = -589.35617713 Ry estimated scf accuracy < 0.00014648 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.0 total cpu time spent up to now is 104.6 secs total energy = -589.35616794 Ry Harris-Foulkes estimate = -589.35616984 Ry estimated scf accuracy < 0.00000504 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.25E-09, avg # of iterations = 2.5 total cpu time spent up to now is 111.3 secs total energy = -589.35616811 Ry Harris-Foulkes estimate = -589.35616842 Ry estimated scf accuracy < 0.00000066 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.87E-10, avg # of iterations = 4.0 total cpu time spent up to now is 122.9 secs total energy = -589.35616869 Ry Harris-Foulkes estimate = -589.35616878 Ry estimated scf accuracy < 0.00000032 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.37E-10, avg # of iterations = 1.0 total cpu time spent up to now is 128.6 secs total energy = -589.35616866 Ry Harris-Foulkes estimate = -589.35616870 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 3.1 total cpu time spent up to now is 138.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6393 PWs) bands (ev): -48.8058 -48.8058 -48.8053 -48.8053 -26.5010 -26.5010 -26.4991 -26.4991 -24.4906 -24.4906 -24.4884 -24.4884 -24.4144 -24.4144 -24.4103 -24.4103 -15.0926 -15.0926 -14.9735 -14.9735 -12.3478 -12.3478 -12.2602 -12.2602 -12.1623 -12.1623 -12.1215 -12.1215 -12.1123 -12.1123 -12.0624 -12.0624 -10.3828 -10.3828 -10.3732 -10.3732 -3.1815 -3.1815 -3.1257 -3.1257 -1.1839 -1.1839 -0.9812 -0.9812 0.7164 0.7164 0.7905 0.7905 0.9245 0.9245 0.9658 0.9658 1.3870 1.3870 2.1770 2.1770 2.5643 2.5643 2.6638 2.6638 2.7003 2.7003 3.3661 3.3661 3.4325 3.4325 3.4583 3.4583 3.4971 3.4971 3.5220 3.5220 3.5514 3.5514 3.5931 3.5931 3.6888 3.6888 3.7085 3.7085 4.0798 4.0798 4.5577 4.5577 4.5847 4.5847 4.6550 4.6550 4.6765 4.6765 4.9731 4.9731 4.9961 4.9961 5.7313 5.7313 9.3970 9.3970 10.0000 10.0000 10.0549 10.0549 10.1026 10.1026 10.1301 10.1301 10.1901 10.1901 11.5061 11.5061 11.5321 11.5321 12.1877 12.1877 12.4636 12.4636 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2590 ( 6413 PWs) bands (ev): -48.8054 -48.8054 -48.8052 -48.8052 -26.5063 -26.5063 -26.5046 -26.5046 -24.5055 -24.5055 -24.5035 -24.5035 -24.4132 -24.4132 -24.4097 -24.4097 -15.0553 -15.0553 -14.9404 -14.9404 -12.4007 -12.4007 -12.3108 -12.3108 -12.1567 -12.1567 -12.1162 -12.1162 -12.1096 -12.1096 -12.0596 -12.0596 -10.2012 -10.2012 -10.1911 -10.1911 -3.1852 -3.1852 -3.1152 -3.1152 -1.1855 -1.1855 -0.9833 -0.9833 0.5980 0.5980 0.6689 0.6689 0.8320 0.8320 0.8687 0.8687 1.4613 1.4613 2.2257 2.2257 2.4387 2.4387 2.4779 2.4779 2.6484 2.6484 2.8734 2.8734 2.9104 2.9104 3.0808 3.0808 3.2757 3.2757 3.6961 3.6961 3.7242 3.7242 3.7281 3.7281 3.7317 3.7317 3.9428 3.9428 3.9734 3.9734 3.9995 3.9995 4.2618 4.2618 4.8626 4.8626 4.8891 4.8891 5.1354 5.1354 5.1591 5.1591 5.6735 5.6735 9.3830 9.3830 10.0316 10.0316 10.2664 10.2664 10.3426 10.3426 10.3555 10.3555 10.4352 10.4352 11.5647 11.5647 12.1528 12.1528 12.4654 12.4654 12.9934 12.9934 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5179 ( 6421 PWs) bands (ev): -48.8048 -48.8048 -48.8045 -48.8045 -26.5169 -26.5169 -26.5159 -26.5159 -24.5346 -24.5346 -24.5331 -24.5331 -24.4107 -24.4107 -24.4087 -24.4087 -14.9764 -14.9764 -14.8704 -14.8704 -12.5118 -12.5118 -12.4156 -12.4156 -12.1452 -12.1452 -12.1052 -12.1052 -12.1045 -12.1045 -12.0541 -12.0541 -9.8084 -9.8084 -9.7995 -9.7995 -3.1912 -3.1912 -3.0910 -3.0910 -1.1878 -1.1878 -0.9748 -0.9748 0.3819 0.3819 0.4480 0.4480 0.6348 0.6348 0.6640 0.6640 1.6382 1.6382 1.7436 1.7436 1.9343 1.9343 2.1925 2.1925 2.2316 2.2316 2.4484 2.4484 2.4833 2.4833 2.8246 2.8246 2.8915 2.8915 3.0634 3.0634 3.8236 3.8236 3.8261 3.8261 3.8294 3.8294 3.8612 3.8612 3.8890 3.8890 4.0597 4.0597 4.0910 4.0910 5.2961 5.2961 5.3209 5.3209 5.4594 5.4594 5.4826 5.4826 5.5503 5.5503 9.3595 9.3595 10.0773 10.0773 10.7667 10.7667 10.8464 10.8464 10.8644 10.8644 10.9432 10.9432 11.6213 11.6213 12.4680 12.4680 13.1133 13.1133 14.1065 14.1065 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.7769 ( 6410 PWs) bands (ev): -48.8045 -48.8045 -48.8039 -48.8039 -26.5220 -26.5220 -26.5218 -26.5218 -24.5487 -24.5487 -24.5477 -24.5477 -24.4089 -24.4089 -24.4088 -24.4088 -14.9345 -14.9345 -14.8332 -14.8332 -12.5702 -12.5702 -12.4701 -12.4701 -12.1392 -12.1392 -12.1021 -12.1021 -12.0995 -12.0995 -12.0515 -12.0515 -9.5944 -9.5944 -9.5867 -9.5867 -3.1936 -3.1936 -3.0768 -3.0768 -1.1887 -1.1887 -0.9600 -0.9600 0.2812 0.2812 0.3453 0.3453 0.5356 0.5356 0.5619 0.5619 1.1810 1.1810 1.3736 1.3736 1.7500 1.7500 2.1086 2.1086 2.1484 2.1484 2.2993 2.2993 2.3335 2.3335 2.9215 2.9215 2.9336 2.9336 2.9477 2.9477 3.5982 3.5982 3.7377 3.7377 3.8752 3.8752 3.8927 3.8927 3.9258 3.9258 4.0762 4.0762 4.1092 4.1092 5.4821 5.4821 5.5094 5.5094 5.5313 5.5313 5.5985 5.5985 5.6206 5.6206 9.3499 9.3499 10.0977 10.0977 11.0588 11.0588 11.1275 11.1275 11.1405 11.1405 11.2061 11.2061 11.6470 11.6470 12.4689 12.4689 13.6622 13.6622 14.2170 14.2170 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.0000 ( 6415 PWs) bands (ev): -48.8058 -48.8058 -48.8056 -48.8056 -26.5009 -26.5009 -26.4995 -26.4995 -24.4904 -24.4904 -24.4889 -24.4889 -24.4143 -24.4143 -24.4114 -24.4114 -15.0274 -15.0274 -14.9384 -14.9384 -12.4507 -12.4507 -12.3612 -12.3612 -12.1457 -12.1457 -12.1228 -12.1228 -12.1061 -12.1061 -12.0802 -12.0802 -10.3792 -10.3792 -10.3720 -10.3720 -2.9436 -2.9436 -2.8789 -2.8789 -1.0472 -1.0472 -0.8581 -0.8581 0.4512 0.4512 0.5744 0.5744 0.7461 0.7461 0.8893 0.8893 1.5459 1.5459 2.1131 2.1131 2.3422 2.3422 2.3558 2.3558 2.6652 2.6652 3.1988 3.1988 3.3629 3.3629 3.4827 3.4827 3.5955 3.5955 3.6005 3.6005 3.6678 3.6678 3.6887 3.6887 3.8456 3.8456 3.9169 3.9169 4.1782 4.1782 4.4935 4.4935 4.5748 4.5748 4.6119 4.6119 4.7064 4.7064 4.9247 4.9247 5.0163 5.0163 5.5912 5.5912 9.3575 9.3575 9.7559 9.7559 9.8472 9.8472 9.8828 9.8828 10.1456 10.1456 10.1644 10.1644 11.6865 11.6865 11.9046 11.9046 12.2578 12.2578 12.7313 12.7313 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.2590 ( 6421 PWs) bands (ev): -48.8055 -48.8055 -48.8053 -48.8053 -26.5062 -26.5062 -26.5050 -26.5050 -24.5053 -24.5053 -24.5039 -24.5039 -24.4132 -24.4132 -24.4107 -24.4107 -14.9914 -14.9914 -14.9055 -14.9055 -12.4675 -12.4675 -12.3744 -12.3744 -12.1599 -12.1599 -12.1470 -12.1470 -12.1181 -12.1181 -12.0844 -12.0844 -10.1981 -10.1981 -10.1909 -10.1909 -2.9455 -2.9455 -2.8695 -2.8695 -1.0575 -1.0575 -0.8732 -0.8732 0.3760 0.3760 0.5267 0.5267 0.6226 0.6226 0.7772 0.7772 1.6242 1.6242 2.0932 2.0932 2.2715 2.2715 2.2848 2.2848 2.4683 2.4683 2.9231 2.9231 2.9730 2.9730 3.1699 3.1699 3.2828 3.2828 3.5832 3.5832 3.6804 3.6804 3.8262 3.8262 3.8776 3.8776 3.9012 3.9012 4.0915 4.0915 4.2483 4.2483 4.3217 4.3217 4.7998 4.7998 4.8346 4.8346 5.0391 5.0391 5.1565 5.1565 5.5474 5.5474 9.3459 9.3459 9.7846 9.7846 10.0898 10.0898 10.1475 10.1475 10.3754 10.3754 10.4089 10.4089 11.9805 11.9805 12.3388 12.3388 12.8832 12.8832 13.0962 13.0962 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500 0.5179 ( 6401 PWs) bands (ev): -48.8046 -48.8046 -48.8045 -48.8045 -26.5168 -26.5168 -26.5161 -26.5161 -24.5345 -24.5345 -24.5335 -24.5335 -24.4109 -24.4109 -24.4094 -24.4094 -14.9154 -14.9154 -14.8360 -14.8360 -12.5215 -12.5215 -12.4223 -12.4223 -12.1979 -12.1979 -12.1918 -12.1918 -12.1144 -12.1144 -12.0816 -12.0816 -9.8067 -9.8067 -9.8005 -9.8005 -2.9478 -2.9478 -2.8478 -2.8478 -1.0806 -1.0806 -0.8971 -0.8971 0.2304 0.2304 0.4009 0.4009 0.4172 0.4172 0.5614 0.5614 1.7642 1.7642 1.7733 1.7733 1.9557 1.9557 2.0313 2.0313 2.0696 2.0696 2.1448 2.1448 2.5584 2.5584 2.8477 2.8477 3.0868 3.0868 3.1150 3.1150 3.4817 3.4817 3.6385 3.6385 3.6993 3.6993 4.0152 4.0152 4.1534 4.1534 4.2972 4.2972 4.3291 4.3291 5.1318 5.1318 5.1775 5.1775 5.3200 5.3200 5.4620 5.4620 5.5586 5.5586 9.3375 9.3375 9.8389 9.8389 10.6394 10.6394 10.6994 10.6994 10.8732 10.8732 10.9236 10.9236 12.0472 12.0472 12.7079 12.7079 13.5469 13.5469 14.2633 14.2633 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2500-0.7769 ( 6396 PWs) bands (ev): -48.8042 -48.8042 -48.8041 -48.8041 -26.5221 -26.5221 -26.5219 -26.5219 -24.5487 -24.5487 -24.5479 -24.5479 -24.4093 -24.4093 -24.4092 -24.4092 -14.8750 -14.8750 -14.7991 -14.7991 -12.5590 -12.5590 -12.4580 -12.4580 -12.2103 -12.2103 -12.2070 -12.2070 -12.1099 -12.1099 -12.0791 -12.0791 -9.5935 -9.5935 -9.5880 -9.5880 -2.9482 -2.9482 -2.8351 -2.8351 -1.0937 -1.0937 -0.9044 -0.9044 0.1543 0.1543 0.2997 0.2997 0.3455 0.3455 0.4583 0.4583 1.3054 1.3054 1.4310 1.4310 1.8402 1.8402 1.8655 1.8655 1.9113 1.9113 2.0806 2.0806 2.4570 2.4570 2.8612 2.8612 3.0338 3.0338 3.1764 3.1764 3.3306 3.3306 3.5050 3.5050 3.7193 3.7193 4.0312 4.0312 4.1537 4.1537 4.3135 4.3135 4.3312 4.3312 5.1494 5.1494 5.3727 5.3727 5.4307 5.4307 5.6298 5.6298 5.6439 5.6439 9.3378 9.3378 9.8655 9.8655 10.9517 10.9517 10.9867 10.9867 11.1586 11.1586 11.1934 11.1934 12.0725 12.0725 12.7477 12.7477 14.0462 14.0462 14.4212 14.4212 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.0000 ( 6414 PWs) bands (ev): -48.8057 -48.8057 -48.8057 -48.8057 -26.5003 -26.5003 -26.5003 -26.5003 -24.4898 -24.4898 -24.4898 -24.4898 -24.4133 -24.4133 -24.4133 -24.4133 -14.9296 -14.9296 -14.9296 -14.9296 -12.5099 -12.5099 -12.5099 -12.5099 -12.1291 -12.1291 -12.1291 -12.1291 -12.0959 -12.0959 -12.0959 -12.0959 -10.3736 -10.3736 -10.3736 -10.3736 -2.6574 -2.6574 -2.6574 -2.6574 -0.5549 -0.5549 -0.5549 -0.5549 -0.1323 -0.1323 -0.1323 -0.1323 0.7852 0.7852 0.7852 0.7852 1.9050 1.9050 1.9050 1.9050 2.1079 2.1079 2.1079 2.1079 2.8622 2.8622 2.8622 2.8622 3.4198 3.4198 3.4198 3.4198 3.6538 3.6538 3.6538 3.6538 3.7480 3.7480 3.7480 3.7480 4.1511 4.1511 4.1511 4.1511 4.3917 4.3917 4.3917 4.3917 4.4219 4.4219 4.4219 4.4219 4.8361 4.8361 4.8361 4.8361 5.2321 5.2321 5.2321 5.2321 9.4444 9.4444 9.4444 9.4444 9.6672 9.6672 9.6672 9.6672 10.1613 10.1613 10.1613 10.1613 11.9270 11.9270 11.9270 11.9270 12.7299 12.7299 12.7299 12.7299 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.2590 ( 6422 PWs) bands (ev): -48.8054 -48.8054 -48.8054 -48.8054 -26.5057 -26.5057 -26.5057 -26.5057 -24.5048 -24.5048 -24.5048 -24.5048 -24.4124 -24.4124 -24.4124 -24.4124 -14.8961 -14.8961 -14.8961 -14.8961 -12.5032 -12.5032 -12.5032 -12.5032 -12.1668 -12.1668 -12.1668 -12.1668 -12.1059 -12.1059 -12.1059 -12.1059 -10.1932 -10.1932 -10.1932 -10.1932 -2.6525 -2.6525 -2.6525 -2.6525 -0.5985 -0.5985 -0.5985 -0.5985 -0.1497 -0.1497 -0.1497 -0.1497 0.6576 0.6576 0.6576 0.6576 1.9509 1.9509 1.9509 1.9509 2.0901 2.0901 2.0901 2.0901 2.6564 2.6564 2.6564 2.6564 3.0846 3.0846 3.0846 3.0846 3.4045 3.4045 3.4045 3.4045 3.8186 3.8186 3.8186 3.8186 3.8444 3.8444 3.8444 3.8444 4.4565 4.4565 4.4565 4.4565 4.5817 4.5817 4.5817 4.5817 4.8059 4.8059 4.8059 4.8059 5.2762 5.2762 5.2762 5.2762 9.4481 9.4481 9.4481 9.4481 9.9425 9.9425 9.9425 9.9425 10.4079 10.4079 10.4079 10.4079 12.4022 12.4022 12.4022 12.4022 13.2254 13.2254 13.2254 13.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000 0.5179 ( 6396 PWs) bands (ev): -48.8045 -48.8045 -48.8045 -48.8045 -26.5166 -26.5166 -26.5166 -26.5166 -24.5341 -24.5341 -24.5341 -24.5341 -24.4106 -24.4106 -24.4106 -24.4106 -14.8252 -14.8252 -14.8252 -14.8252 -12.4914 -12.4914 -12.4914 -12.4914 -12.2704 -12.2704 -12.2704 -12.2704 -12.1007 -12.1007 -12.1007 -12.1007 -9.8034 -9.8034 -9.8034 -9.8034 -2.6400 -2.6400 -2.6400 -2.6400 -0.6955 -0.6955 -0.6955 -0.6955 -0.1798 -0.1798 -0.1798 -0.1798 0.4291 0.4291 0.4291 0.4291 1.8941 1.8941 1.8941 1.8941 1.9867 1.9867 1.9867 1.9867 2.0655 2.0655 2.0655 2.0655 2.7349 2.7349 2.7349 2.7349 2.8546 2.8546 2.8546 2.8546 3.5009 3.5009 3.5009 3.5009 3.8633 3.8633 3.8633 3.8633 4.6274 4.6274 4.6274 4.6274 4.6475 4.6475 4.6475 4.6475 5.0399 5.0399 5.0399 5.0399 5.5157 5.5157 5.5157 5.5157 9.4748 9.4748 9.4748 9.4748 10.5344 10.5344 10.5344 10.5344 10.9210 10.9210 10.9210 10.9210 12.6169 12.6169 12.6169 12.6169 14.2968 14.2968 14.2968 14.2968 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5000-0.7769 ( 6392 PWs) bands (ev): -48.8042 -48.8042 -48.8042 -48.8042 -26.5221 -26.5221 -26.5221 -26.5221 -24.5485 -24.5485 -24.5485 -24.5485 -24.4097 -24.4097 -24.4097 -24.4097 -14.7876 -14.7876 -14.7876 -14.7876 -12.4869 -12.4869 -12.4869 -12.4869 -12.3245 -12.3245 -12.3245 -12.3245 -12.0969 -12.0969 -12.0969 -12.0969 -9.5910 -9.5910 -9.5910 -9.5910 -2.6321 -2.6321 -2.6321 -2.6321 -0.7524 -0.7524 -0.7524 -0.7524 -0.1924 -0.1924 -0.1924 -0.1924 0.3244 0.3244 0.3244 0.3244 1.4091 1.4091 1.4091 1.4091 1.9674 1.9674 1.9674 1.9674 1.9792 1.9792 1.9792 1.9792 2.5872 2.5872 2.5872 2.5872 2.8207 2.8207 2.8207 2.8207 3.4544 3.4544 3.4544 3.4544 3.8643 3.8643 3.8643 3.8643 4.5995 4.5995 4.5995 4.5995 4.6820 4.6820 4.6820 4.6820 5.1574 5.1574 5.1574 5.1574 5.6624 5.6624 5.6624 5.6624 9.4934 9.4934 9.4934 9.4934 10.8557 10.8557 10.8557 10.8557 11.1989 11.1989 11.1989 11.1989 12.6684 12.6684 12.6684 12.6684 14.6466 14.6466 14.6466 14.6466 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.0000 ( 6431 PWs) bands (ev): -48.8058 -48.8058 -48.8058 -48.8058 -26.5008 -26.5008 -26.4999 -26.4999 -24.4904 -24.4904 -24.4893 -24.4893 -24.4143 -24.4143 -24.4123 -24.4123 -14.9633 -14.9633 -14.8963 -14.8963 -12.4928 -12.4928 -12.3674 -12.3674 -12.3277 -12.3277 -12.2862 -12.2862 -12.0090 -12.0090 -11.9873 -11.9873 -10.3761 -10.3761 -10.3703 -10.3703 -2.6563 -2.6563 -2.5784 -2.5784 -0.9738 -0.9738 -0.7789 -0.7789 0.2796 0.2796 0.3677 0.3677 0.6439 0.6439 0.7056 0.7056 1.6154 1.6154 2.0537 2.0537 2.1794 2.1794 2.2199 2.2199 2.6531 2.6531 3.2031 3.2031 3.2211 3.2211 3.3078 3.3078 3.5321 3.5321 3.6182 3.6182 3.7489 3.7489 3.8088 3.8088 3.9316 3.9316 4.1943 4.1943 4.2560 4.2560 4.3508 4.3508 4.6092 4.6092 4.7206 4.7206 4.7412 4.7412 4.9494 4.9494 4.9710 4.9710 5.4899 5.4899 9.2658 9.2658 9.5365 9.5365 9.8262 9.8262 9.8562 9.8562 9.9310 9.9310 9.9769 9.9769 11.8668 11.8668 12.1952 12.1952 12.4594 12.4594 13.1472 13.1472 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.2590 ( 6410 PWs) bands (ev): -48.8054 -48.8054 -48.8053 -48.8053 -26.5061 -26.5061 -26.5053 -26.5053 -24.5053 -24.5053 -24.5043 -24.5043 -24.4133 -24.4133 -24.4115 -24.4115 -14.9284 -14.9284 -14.8637 -14.8637 -12.5019 -12.5019 -12.3796 -12.3796 -12.3222 -12.3222 -12.2813 -12.2813 -12.0450 -12.0450 -12.0229 -12.0229 -10.1955 -10.1955 -10.1903 -10.1903 -2.6572 -2.6572 -2.5700 -2.5700 -0.9894 -0.9894 -0.8073 -0.8073 0.1827 0.1827 0.3293 0.3293 0.5817 0.5817 0.6233 0.6233 1.6653 1.6653 1.9478 1.9478 2.1328 2.1328 2.2239 2.2239 2.3982 2.3982 2.9272 2.9272 3.0231 3.0231 3.0954 3.0954 3.4164 3.4164 3.4369 3.4369 3.6405 3.6405 3.6922 3.6922 3.9588 3.9588 4.1094 4.1094 4.2107 4.2107 4.3529 4.3529 4.4007 4.4007 4.7449 4.7449 4.8451 4.8451 5.0171 5.0171 5.0999 5.0999 5.4528 5.4528 9.2703 9.2703 9.5636 9.5636 10.0701 10.0701 10.1076 10.1076 10.1983 10.1983 10.2506 10.2506 12.4900 12.4900 12.6878 12.6878 13.1050 13.1050 13.1493 13.1493 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500 0.5179 ( 6404 PWs) bands (ev): -48.8047 -48.8047 -48.8044 -48.8044 -26.5169 -26.5169 -26.5163 -26.5163 -24.5345 -24.5345 -24.5337 -24.5337 -24.4111 -24.4111 -24.4101 -24.4101 -14.8548 -14.8548 -14.7949 -14.7949 -12.5341 -12.5341 -12.4183 -12.4183 -12.3114 -12.3114 -12.2715 -12.2715 -12.1074 -12.1074 -12.0837 -12.0837 -9.8054 -9.8054 -9.8011 -9.8011 -2.6578 -2.6578 -2.5512 -2.5512 -1.0225 -1.0225 -0.8641 -0.8641 -0.0108 -0.0108 0.2485 0.2485 0.4525 0.4525 0.4753 0.4753 1.6665 1.6665 1.7368 1.7368 1.8878 1.8878 1.9904 1.9904 2.0490 2.0490 2.1043 2.1043 2.6059 2.6059 2.6488 2.6488 3.1210 3.1210 3.2207 3.2207 3.4353 3.4353 3.5998 3.5998 3.6462 3.6462 4.1933 4.1933 4.2039 4.2039 4.4078 4.4078 4.4525 4.4525 5.0371 5.0371 5.0816 5.0816 5.2710 5.2710 5.3648 5.3648 5.5041 5.5041 9.2896 9.2896 9.6380 9.6380 10.6137 10.6137 10.6313 10.6313 10.7618 10.7618 10.8266 10.8266 12.5423 12.5423 13.1575 13.1575 13.7481 13.7481 14.3512 14.3512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.2500-0.7769 ( 6390 PWs) bands (ev): -48.8042 -48.8042 -48.8041 -48.8041 -26.5222 -26.5222 -26.5220 -26.5220 -24.5488 -24.5488 -24.5481 -24.5481 -24.4097 -24.4097 -24.4097 -24.4097 -14.8157 -14.8157 -14.7585 -14.7585 -12.5586 -12.5586 -12.4463 -12.4463 -12.3063 -12.3063 -12.2666 -12.2666 -12.1327 -12.1327 -12.1076 -12.1076 -9.5931 -9.5931 -9.5889 -9.5889 -2.6574 -2.6574 -2.5404 -2.5404 -1.0401 -1.0401 -0.8928 -0.8928 -0.1146 -0.1146 0.2063 0.2063 0.3609 0.3609 0.4204 0.4204 1.3638 1.3638 1.4715 1.4715 1.7507 1.7507 1.7798 1.7798 1.7867 1.7867 1.9288 1.9288 2.5087 2.5087 2.6428 2.6428 3.1118 3.1118 3.2339 3.2339 3.3288 3.3288 3.5586 3.5586 3.6116 3.6116 4.2191 4.2191 4.2805 4.2805 4.3084 4.3084 4.4748 4.4748 5.0141 5.0141 5.2525 5.2525 5.3765 5.3765 5.5235 5.5235 5.5940 5.5940 9.3026 9.3026 9.6738 9.6738 10.9115 10.9115 10.9309 10.9309 11.0684 11.0684 11.1248 11.1248 12.5645 12.5645 13.1661 13.1661 14.2475 14.2475 14.5652 14.5652 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.0000 ( 6418 PWs) bands (ev): -48.8057 -48.8057 -48.8057 -48.8057 -26.5005 -26.5005 -26.5004 -26.5004 -24.4901 -24.4901 -24.4899 -24.4899 -24.4138 -24.4138 -24.4137 -24.4137 -14.8742 -14.8742 -14.8716 -14.8716 -12.5286 -12.5286 -12.5261 -12.5261 -12.3462 -12.3462 -12.3403 -12.3403 -11.9721 -11.9721 -11.9655 -11.9655 -10.3724 -10.3724 -10.3702 -10.3702 -2.2836 -2.2836 -2.2806 -2.2806 -0.5673 -0.5673 -0.5671 -0.5671 -0.2522 -0.2522 -0.2426 -0.2426 0.5861 0.5861 0.6055 0.6055 1.8593 1.8593 1.8709 1.8709 2.0377 2.0377 2.0426 2.0426 2.8526 2.8526 2.8583 2.8583 3.3020 3.3020 3.3023 3.3023 3.5436 3.5436 3.5524 3.5524 3.8158 3.8158 3.8405 3.8405 4.1913 4.1913 4.1997 4.1997 4.3019 4.3019 4.3034 4.3034 4.6850 4.6850 4.7067 4.7067 4.8689 4.8689 4.8709 4.8709 5.1795 5.1795 5.1822 5.1822 9.2662 9.2662 9.2786 9.2786 9.6692 9.6692 9.6734 9.6734 9.9207 9.9207 9.9325 9.9325 12.0860 12.0860 12.0892 12.0892 13.1633 13.1633 13.1735 13.1735 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.2590 ( 6406 PWs) bands (ev): -48.8053 -48.8053 -48.8053 -48.8053 -26.5059 -26.5059 -26.5058 -26.5058 -24.5051 -24.5051 -24.5048 -24.5048 -24.4129 -24.4129 -24.4128 -24.4128 -14.8415 -14.8415 -14.8386 -14.8386 -12.5216 -12.5216 -12.5187 -12.5187 -12.3492 -12.3492 -12.3428 -12.3428 -12.0163 -12.0163 -12.0100 -12.0100 -10.1922 -10.1922 -10.1910 -10.1910 -2.2787 -2.2787 -2.2757 -2.2757 -0.6106 -0.6106 -0.6105 -0.6105 -0.2907 -0.2907 -0.2807 -0.2807 0.5103 0.5103 0.5301 0.5301 1.8329 1.8329 1.8451 1.8451 2.0373 2.0373 2.0387 2.0387 2.6532 2.6532 2.6611 2.6611 3.1163 3.1163 3.1203 3.1203 3.3940 3.3940 3.4122 3.4122 3.5244 3.5244 3.5315 3.5315 4.1295 4.1295 4.1304 4.1304 4.4739 4.4739 4.4754 4.4754 4.5891 4.5891 4.5962 4.5962 4.8679 4.8679 4.8790 4.8790 5.2105 5.2105 5.2143 5.2143 9.2903 9.2903 9.3022 9.3022 9.9284 9.9284 9.9389 9.9389 10.1959 10.1959 10.2136 10.2136 12.8968 12.8968 12.9005 12.9005 13.3281 13.3281 13.3375 13.3375 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000 0.5179 ( 6400 PWs) bands (ev): -48.8045 -48.8045 -48.8045 -48.8045 -26.5168 -26.5168 -26.5167 -26.5167 -24.5344 -24.5344 -24.5341 -24.5341 -24.4111 -24.4111 -24.4110 -24.4110 -14.7725 -14.7725 -14.7690 -14.7690 -12.5100 -12.5100 -12.5065 -12.5065 -12.3641 -12.3641 -12.3576 -12.3576 -12.0973 -12.0973 -12.0922 -12.0922 -9.8034 -9.8034 -9.8028 -9.8028 -2.2668 -2.2668 -2.2644 -2.2644 -0.7118 -0.7118 -0.7117 -0.7117 -0.3638 -0.3638 -0.3537 -0.3537 0.3725 0.3725 0.3899 0.3899 1.7223 1.7223 1.7283 1.7283 1.9515 1.9515 1.9637 1.9637 2.1361 2.1361 2.1553 2.1553 2.5024 2.5024 2.5092 2.5092 3.0637 3.0637 3.0655 3.0655 3.3582 3.3582 3.3621 3.3621 4.0614 4.0614 4.0617 4.0617 4.5740 4.5740 4.5802 4.5802 4.7278 4.7278 4.7308 4.7308 4.9880 4.9880 4.9944 4.9944 5.4180 5.4180 5.4214 5.4214 9.3541 9.3541 9.3607 9.3607 10.5072 10.5072 10.5121 10.5121 10.7716 10.7716 10.7888 10.7888 13.1804 13.1804 13.1888 13.1888 14.3613 14.3613 14.3682 14.3682 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500-0.5000-0.7769 ( 6388 PWs) bands (ev): -48.8042 -48.8042 -48.8042 -48.8042 -26.5223 -26.5223 -26.5222 -26.5222 -24.5487 -24.5487 -24.5485 -24.5485 -24.4102 -24.4102 -24.4101 -24.4101 -14.7358 -14.7358 -14.7321 -14.7321 -12.5060 -12.5060 -12.5022 -12.5022 -12.3782 -12.3782 -12.3723 -12.3723 -12.1310 -12.1310 -12.1272 -12.1272 -9.5921 -9.5921 -9.5905 -9.5905 -2.2596 -2.2596 -2.2579 -2.2579 -0.7735 -0.7735 -0.7732 -0.7732 -0.3991 -0.3991 -0.3891 -0.3891 0.3074 0.3074 0.3206 0.3206 1.4731 1.4731 1.4835 1.4835 1.7239 1.7239 1.7321 1.7321 2.0433 2.0433 2.0485 2.0485 2.3093 2.3093 2.3178 2.3178 3.0339 3.0339 3.0363 3.0363 3.3614 3.3614 3.3649 3.3649 4.0587 4.0587 4.0596 4.0596 4.5854 4.5854 4.5960 4.5960 4.7295 4.7295 4.7351 4.7351 5.0650 5.0650 5.0670 5.0670 5.5461 5.5461 5.5494 5.5494 9.3870 9.3870 9.3918 9.3918 10.8287 10.8287 10.8302 10.8302 11.0774 11.0774 11.0940 11.0940 13.2117 13.2117 13.2226 13.2226 14.7284 14.7284 14.7368 14.7368 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.0000 ( 6412 PWs) bands (ev): -48.8057 -48.8057 -48.8057 -48.8057 -26.5006 -26.5006 -26.5006 -26.5006 -24.4902 -24.4902 -24.4902 -24.4902 -24.4142 -24.4142 -24.4142 -24.4142 -14.8117 -14.8117 -14.8117 -14.8117 -12.5836 -12.5836 -12.5836 -12.5836 -12.4339 -12.4339 -12.4339 -12.4339 -11.9294 -11.9294 -11.9294 -11.9294 -10.3693 -10.3693 -10.3693 -10.3693 -1.7229 -1.7229 -1.7229 -1.7229 -0.6625 -0.6625 -0.6625 -0.6625 -0.4754 -0.4754 -0.4754 -0.4754 0.3725 0.3725 0.3725 0.3725 1.8579 1.8579 1.8579 1.8579 1.9623 1.9623 1.9623 1.9623 2.8342 2.8342 2.8342 2.8342 3.3051 3.3051 3.3051 3.3051 3.4939 3.4939 3.4939 3.4939 3.7884 3.7884 3.7884 3.7884 4.2647 4.2647 4.2647 4.2647 4.3036 4.3036 4.3036 4.3036 4.8743 4.8743 4.8743 4.8743 4.8911 4.8911 4.8911 4.8911 5.1158 5.1158 5.1158 5.1158 9.1159 9.1159 9.1159 9.1159 9.6088 9.6088 9.6088 9.6088 9.7923 9.7923 9.7923 9.7923 12.1651 12.1651 12.1651 12.1651 13.7512 13.7512 13.7512 13.7512 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.2590 ( 6412 PWs) bands (ev): -48.8053 -48.8053 -48.8053 -48.8053 -26.5060 -26.5060 -26.5060 -26.5060 -24.5052 -24.5052 -24.5052 -24.5052 -24.4133 -24.4133 -24.4133 -24.4133 -14.7797 -14.7797 -14.7797 -14.7797 -12.5737 -12.5737 -12.5737 -12.5737 -12.4295 -12.4295 -12.4295 -12.4295 -11.9825 -11.9825 -11.9825 -11.9825 -10.1903 -10.1903 -10.1903 -10.1903 -1.7115 -1.7115 -1.7115 -1.7115 -0.6896 -0.6896 -0.6896 -0.6896 -0.5515 -0.5515 -0.5515 -0.5515 0.3176 0.3176 0.3176 0.3176 1.8337 1.8337 1.8337 1.8337 1.9558 1.9558 1.9558 1.9558 2.7160 2.7160 2.7160 2.7160 3.1746 3.1746 3.1746 3.1746 3.2746 3.2746 3.2746 3.2746 3.4116 3.4116 3.4116 3.4116 4.2971 4.2971 4.2971 4.2971 4.4893 4.4893 4.4893 4.4893 4.5913 4.5913 4.5913 4.5913 5.0358 5.0358 5.0358 5.0358 5.0624 5.0624 5.0624 5.0624 9.1646 9.1646 9.1646 9.1646 9.8577 9.8577 9.8577 9.8577 10.0952 10.0952 10.0952 10.0952 13.1367 13.1367 13.1367 13.1367 13.7551 13.7551 13.7551 13.7551 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000 0.5179 ( 6372 PWs) bands (ev): -48.8044 -48.8044 -48.8044 -48.8044 -26.5168 -26.5168 -26.5168 -26.5168 -24.5344 -24.5344 -24.5344 -24.5344 -24.4115 -24.4115 -24.4115 -24.4115 -14.7121 -14.7121 -14.7121 -14.7121 -12.5553 -12.5553 -12.5553 -12.5553 -12.4208 -12.4208 -12.4208 -12.4208 -12.0919 -12.0919 -12.0919 -12.0919 -9.8030 -9.8030 -9.8030 -9.8030 -1.6859 -1.6859 -1.6859 -1.6859 -0.7449 -0.7449 -0.7449 -0.7449 -0.7137 -0.7137 -0.7137 -0.7137 0.2117 0.2117 0.2117 0.2117 1.7702 1.7702 1.7702 1.7702 1.9491 1.9491 1.9491 1.9491 2.2583 2.2583 2.2583 2.2583 2.3372 2.3372 2.3372 2.3372 2.9741 2.9741 2.9741 2.9741 3.2569 3.2569 3.2569 3.2569 4.4545 4.4545 4.4545 4.4545 4.4821 4.4821 4.4821 4.4821 4.7741 4.7741 4.7741 4.7741 4.8670 4.8670 4.8670 4.8670 5.3399 5.3399 5.3399 5.3399 9.2562 9.2562 9.2562 9.2562 10.4421 10.4421 10.4421 10.4421 10.7049 10.7049 10.7049 10.7049 13.7633 13.7633 13.7633 13.7633 14.4947 14.4947 14.4947 14.4947 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000-0.5000-0.7769 ( 6392 PWs) bands (ev): -48.8042 -48.8042 -48.8042 -48.8042 -26.5224 -26.5224 -26.5224 -26.5224 -24.5487 -24.5487 -24.5487 -24.5487 -24.4106 -24.4106 -24.4106 -24.4106 -14.6763 -14.6763 -14.6763 -14.6763 -12.5467 -12.5467 -12.5467 -12.5467 -12.4164 -12.4164 -12.4164 -12.4164 -12.1484 -12.1484 -12.1484 -12.1484 -9.5917 -9.5917 -9.5917 -9.5917 -1.6716 -1.6716 -1.6716 -1.6716 -0.8072 -0.8072 -0.8072 -0.8072 -0.7713 -0.7713 -0.7713 -0.7713 0.1597 0.1597 0.1597 0.1597 1.5708 1.5708 1.5708 1.5708 1.8825 1.8825 1.8825 1.8825 1.9984 1.9984 1.9984 1.9984 2.0913 2.0913 2.0913 2.0913 2.8928 2.8928 2.8928 2.8928 3.3057 3.3057 3.3057 3.3057 4.5048 4.5048 4.5048 4.5048 4.6214 4.6214 4.6214 4.6214 4.7608 4.7608 4.7608 4.7608 4.7760 4.7760 4.7760 4.7760 5.4599 5.4599 5.4599 5.4599 9.2992 9.2992 9.2992 9.2992 10.7724 10.7724 10.7724 10.7724 11.0244 11.0244 11.0244 11.0244 13.7676 13.7676 13.7676 13.7676 14.8856 14.8856 14.8856 14.8856 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.9446 ev ! total energy = -589.35616868 Ry Harris-Foulkes estimate = -589.35616869 Ry estimated scf accuracy < 2.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -230.21818915 Ry hartree contribution = 163.39174705 Ry xc contribution = -121.55201897 Ry ewald contribution = -400.97770761 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file NbPO5.save init_run : 3.04s CPU 4.39s WALL ( 1 calls) electrons : 129.90s CPU 131.52s WALL ( 1 calls) Called by init_run: wfcinit : 2.56s CPU 2.61s WALL ( 1 calls) potinit : 0.05s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 112.11s CPU 113.52s WALL ( 15 calls) sum_band : 15.84s CPU 16.02s WALL ( 15 calls) v_of_rho : 0.11s CPU 0.11s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.11s CPU 0.10s WALL ( 16 calls) newd : 1.75s CPU 1.81s WALL ( 16 calls) mix_rho : 0.08s CPU 0.08s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.33s CPU 0.32s WALL ( 744 calls) cegterg : 108.13s CPU 109.41s WALL ( 360 calls) Called by sum_band: sum_band:bec : 2.20s CPU 2.20s WALL ( 360 calls) addusdens : 1.43s CPU 1.43s WALL ( 15 calls) Called by *egterg: h_psi : 57.72s CPU 58.66s WALL ( 1464 calls) s_psi : 6.48s CPU 6.47s WALL ( 1464 calls) g_psi : 0.20s CPU 0.16s WALL ( 1080 calls) cdiaghg : 31.08s CPU 31.38s WALL ( 1440 calls) cegterg:over : 5.14s CPU 5.25s WALL ( 1080 calls) cegterg:upda : 4.07s CPU 4.17s WALL ( 1080 calls) cegterg:last : 1.63s CPU 1.59s WALL ( 360 calls) cdiaghg:chol : 1.99s CPU 1.94s WALL ( 1440 calls) cdiaghg:inve : 1.39s CPU 1.47s WALL ( 1440 calls) cdiaghg:para : 2.54s CPU 2.58s WALL ( 2880 calls) Called by h_psi: h_psi:vloc : 43.28s CPU 44.18s WALL ( 1464 calls) h_psi:vnl : 14.15s CPU 14.17s WALL ( 1464 calls) add_vuspsi : 7.14s CPU 7.26s WALL ( 1464 calls) General routines calbec : 9.55s CPU 9.50s WALL ( 1824 calls) fft : 0.22s CPU 0.21s WALL ( 480 calls) ffts : 0.04s CPU 0.03s WALL ( 124 calls) fftw : 47.28s CPU 48.37s WALL ( 541460 calls) interpolate : 0.10s CPU 0.09s WALL ( 124 calls) Parallel routines fft_scatter : 19.09s CPU 19.37s WALL ( 542064 calls) PWSCF : 2m17.96s CPU 2m22.56s WALL This run was terminated on: 20:56:55 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=