Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:54:33 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 58 34 10 1250 560 94 Max 59 35 11 1253 579 97 Sum 2093 1237 373 45053 20573 3417 bravais-lattice index = 14 lattice parameter (alat) = 9.0329 a.u. unit-cell volume = 457.9402 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 50.00 number of Kohn-Sham states= 60 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)= 9.032890 celldm(2)= 1.000000 celldm(3)= 0.621339 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 0.621339 ) 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 1.609428 ) 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 atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) Nb 13.00 92.90640 Nb( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3106695 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3106695 ) 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3106695 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3106695 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3106695 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3106695 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) f =( -0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3106695 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3106695 ) 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= 30 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.2011785), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.4023569), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.6035354), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.8047138), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.2011785), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.4023569), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.6035354), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.8047138), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.2011785), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.4023569), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.6035354), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.8047138), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.2011785), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.4023569), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.6035354), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.8047138), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.2011785), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.4023569), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.6035354), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.8047138), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.2011785), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.4023569), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.6035354), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.8047138), wk = 0.0200000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0050000 k( 2) = ( 0.0000000 0.0000000 0.1250000), wk = 0.0100000 k( 3) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0100000 k( 4) = ( 0.0000000 0.0000000 0.3750000), wk = 0.0100000 k( 5) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0050000 k( 6) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 7) = ( 0.0000000 0.2000000 0.1250000), wk = 0.0400000 k( 8) = ( 0.0000000 0.2000000 0.2500000), wk = 0.0400000 k( 9) = ( 0.0000000 0.2000000 0.3750000), wk = 0.0400000 k( 10) = ( 0.0000000 0.2000000 -0.5000000), wk = 0.0200000 k( 11) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 12) = ( 0.0000000 0.4000000 0.1250000), wk = 0.0400000 k( 13) = ( 0.0000000 0.4000000 0.2500000), wk = 0.0400000 k( 14) = ( 0.0000000 0.4000000 0.3750000), wk = 0.0400000 k( 15) = ( 0.0000000 0.4000000 -0.5000000), wk = 0.0200000 k( 16) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 17) = ( 0.2000000 0.2000000 0.1250000), wk = 0.0400000 k( 18) = ( 0.2000000 0.2000000 0.2500000), wk = 0.0400000 k( 19) = ( 0.2000000 0.2000000 0.3750000), wk = 0.0400000 k( 20) = ( 0.2000000 0.2000000 -0.5000000), wk = 0.0200000 k( 21) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0400000 k( 22) = ( 0.2000000 0.4000000 0.1250000), wk = 0.0800000 k( 23) = ( 0.2000000 0.4000000 0.2500000), wk = 0.0800000 k( 24) = ( 0.2000000 0.4000000 0.3750000), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.5000000), wk = 0.0400000 k( 26) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0200000 k( 27) = ( 0.4000000 0.4000000 0.1250000), wk = 0.0400000 k( 28) = ( 0.4000000 0.4000000 0.2500000), wk = 0.0400000 k( 29) = ( 0.4000000 0.4000000 0.3750000), wk = 0.0400000 k( 30) = ( 0.4000000 0.4000000 -0.5000000), wk = 0.0200000 Dense grid: 45053 G-vectors FFT dimensions: ( 54, 54, 36) Smooth grid: 20573 G-vectors FFT dimensions: ( 40, 40, 25) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.14 Mb ( 150, 60) NL pseudopotentials 0.14 Mb ( 75, 124) Each V/rho on FFT grid 0.04 Mb ( 2916) Each G-vector array 0.01 Mb ( 1252) G-vector shells 0.00 Mb ( 581) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.55 Mb ( 150, 240) Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.23 Mb ( 124, 2, 60) Arrays for rho mixing 0.36 Mb ( 2916, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 49.99734, renormalised to 50.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 25.5 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 5.8 secs total energy = -365.10080199 Ry Harris-Foulkes estimate = -366.66810992 Ry estimated scf accuracy < 2.03474175 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 4.0 total cpu time spent up to now is 9.5 secs total energy = -364.57134725 Ry Harris-Foulkes estimate = -367.58639018 Ry estimated scf accuracy < 8.29752207 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.07E-03, avg # of iterations = 4.1 total cpu time spent up to now is 12.7 secs total energy = -366.24282592 Ry Harris-Foulkes estimate = -366.27864631 Ry estimated scf accuracy < 0.11967045 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.39E-04, avg # of iterations = 2.9 total cpu time spent up to now is 15.0 secs total energy = -366.23841353 Ry Harris-Foulkes estimate = -366.25738352 Ry estimated scf accuracy < 0.03924714 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.85E-05, avg # of iterations = 3.7 total cpu time spent up to now is 18.0 secs total energy = -366.25152429 Ry Harris-Foulkes estimate = -366.25234377 Ry estimated scf accuracy < 0.00426261 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.53E-06, avg # of iterations = 2.0 total cpu time spent up to now is 20.0 secs total energy = -366.25048512 Ry Harris-Foulkes estimate = -366.25168813 Ry estimated scf accuracy < 0.00214328 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.29E-06, avg # of iterations = 3.9 total cpu time spent up to now is 23.2 secs total energy = -366.25130769 Ry Harris-Foulkes estimate = -366.25154167 Ry estimated scf accuracy < 0.00068675 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-06, avg # of iterations = 1.2 total cpu time spent up to now is 25.0 secs total energy = -366.25131516 Ry Harris-Foulkes estimate = -366.25135211 Ry estimated scf accuracy < 0.00014356 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.87E-07, avg # of iterations = 4.0 total cpu time spent up to now is 28.2 secs total energy = -366.25137625 Ry Harris-Foulkes estimate = -366.25137688 Ry estimated scf accuracy < 0.00000251 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.02E-09, avg # of iterations = 2.8 total cpu time spent up to now is 30.5 secs total energy = -366.25137648 Ry Harris-Foulkes estimate = -366.25137650 Ry estimated scf accuracy < 0.00000080 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-09, avg # of iterations = 1.4 total cpu time spent up to now is 32.4 secs total energy = -366.25137633 Ry Harris-Foulkes estimate = -366.25137651 Ry estimated scf accuracy < 0.00000074 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-09, avg # of iterations = 4.3 total cpu time spent up to now is 35.2 secs total energy = -366.25137645 Ry Harris-Foulkes estimate = -366.25137646 Ry estimated scf accuracy < 0.00000004 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.19E-11, avg # of iterations = 4.7 total cpu time spent up to now is 38.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 2541 PWs) bands (ev): -42.7134 -42.7134 -42.6868 -42.6868 -20.3979 -20.3979 -20.1851 -20.1851 -18.5334 -18.5334 -18.1725 -18.1725 -18.1326 -18.1326 -17.9967 -17.9967 -7.0563 -7.0563 -6.4543 -6.4543 -5.1695 -5.1695 -5.0177 -5.0177 4.8613 4.8613 5.0937 5.0937 5.6869 5.6869 6.9165 6.9165 6.9265 6.9265 8.5178 8.5178 8.5937 8.5937 9.2289 9.2289 9.9225 9.9225 9.9759 9.9759 9.9975 9.9975 10.6589 10.6589 13.1242 13.1242 13.1716 13.1716 14.2101 14.2101 14.6501 14.6501 14.7000 14.7000 17.5035 17.5039 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2012 ( 2561 PWs) bands (ev): -42.7011 -42.7011 -42.6754 -42.6754 -20.4086 -20.4086 -20.2193 -20.2193 -18.4952 -18.4952 -18.2653 -18.2653 -18.1332 -18.1332 -18.1076 -18.1076 -6.8566 -6.8566 -6.2985 -6.2985 -5.3125 -5.3125 -5.1756 -5.1756 5.1138 5.1138 5.4056 5.4056 5.8715 5.8715 6.7434 6.7434 6.7513 6.7513 8.7113 8.7113 8.8330 8.8330 8.9102 8.9102 9.3562 9.3562 9.6850 9.6850 9.7246 9.7246 10.5798 10.5798 13.4297 13.4297 13.6692 13.6692 14.1066 14.1066 14.6675 14.6675 14.7110 14.7110 17.2814 17.2814 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4024 ( 2556 PWs) bands (ev): -42.6683 -42.6683 -42.6490 -42.6490 -20.4509 -20.4509 -20.3215 -20.3215 -18.4843 -18.4843 -18.4300 -18.4300 -18.3068 -18.3068 -18.1055 -18.1055 -6.3757 -6.3757 -5.9501 -5.9501 -5.6447 -5.6447 -5.5527 -5.5527 5.7193 5.7193 6.1511 6.1511 6.4109 6.4109 6.6007 6.6007 6.6333 6.6333 7.7135 7.7135 8.2527 8.2527 8.9825 8.9825 8.9949 8.9949 9.3244 9.3244 9.4233 9.4233 10.2071 10.2071 14.0189 14.0189 14.1389 14.1389 14.7225 14.7225 14.8725 14.8725 14.8971 14.8971 16.6738 16.6738 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0048 0.0048 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 0.6035 ( 2556 PWs) bands (ev): -42.6339 -42.6339 -42.6240 -42.6240 -20.5169 -20.5169 -20.4562 -20.4562 -18.6430 -18.6430 -18.5761 -18.5761 -18.2339 -18.2339 -18.0941 -18.0941 -5.9907 -5.9907 -5.9324 -5.9324 -5.8661 -5.8661 -5.6201 -5.6201 6.1911 6.1911 6.5019 6.5019 6.7475 6.7475 6.7850 6.7850 7.2578 7.2578 7.2816 7.2816 7.5668 7.5668 8.2167 8.2167 8.2477 8.2477 9.3905 9.3905 9.5441 9.5441 9.5964 9.5964 14.3031 14.3031 15.1014 15.1014 15.1797 15.1797 15.2439 15.2439 15.8106 15.8106 15.9332 15.9332 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8047 ( 2572 PWs) bands (ev): -42.6167 -42.6167 -42.6167 -42.6167 -20.5365 -20.5365 -20.5365 -20.5365 -18.6695 -18.6695 -18.6695 -18.6695 -18.1349 -18.1349 -18.1349 -18.1349 -6.1022 -6.1022 -6.1022 -6.1022 -5.5783 -5.5783 -5.5783 -5.5783 6.2531 6.2531 6.2531 6.2531 6.9766 6.9766 6.9766 6.9766 7.4990 7.4990 7.4990 7.4990 7.7928 7.7928 7.7928 7.7928 8.3130 8.3130 8.3130 8.3130 9.6137 9.6137 9.6137 9.6137 14.9695 14.9695 14.9695 14.9695 15.3007 15.3007 15.3007 15.3007 16.2053 16.2053 16.2053 16.2053 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.0000 ( 2564 PWs) bands (ev): -42.7113 -42.7113 -42.6894 -42.6894 -20.3782 -20.3782 -20.2061 -20.2061 -18.5001 -18.5001 -18.1992 -18.1992 -18.1319 -18.1319 -18.0129 -18.0129 -6.9011 -6.9011 -6.3652 -6.3652 -5.3193 -5.3193 -5.1768 -5.1768 5.1400 5.1400 5.3729 5.3729 5.9528 5.9528 6.9533 6.9533 6.9663 6.9663 8.1777 8.1777 8.3083 8.3083 9.1717 9.1717 9.3198 9.3198 9.7351 9.7351 9.7751 9.7751 10.5156 10.5156 13.4178 13.4178 13.4836 13.4836 14.5740 14.5740 14.8899 14.8899 14.9437 14.9437 17.1468 17.1468 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2012 ( 2570 PWs) bands (ev): -42.6986 -42.6986 -42.6780 -42.6780 -20.3916 -20.3916 -20.2376 -20.2376 -18.4665 -18.4665 -18.2576 -18.2576 -18.1689 -18.1689 -18.1151 -18.1151 -6.7162 -6.7162 -6.2156 -6.2156 -5.4434 -5.4434 -5.3115 -5.3115 5.3701 5.3701 5.6307 5.6307 6.0809 6.0809 6.7361 6.7361 6.8522 6.8522 8.4486 8.4486 8.4861 8.4861 8.7376 8.7376 8.9762 8.9762 9.5563 9.5563 9.6422 9.6422 10.4362 10.4362 13.7949 13.7949 13.8681 13.8681 14.2888 14.2888 14.8211 14.8211 15.0270 15.0270 16.9860 16.9860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9968 0.9968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.4024 ( 2568 PWs) bands (ev): -42.6666 -42.6666 -42.6509 -42.6509 -20.4420 -20.4420 -20.3322 -20.3322 -18.4981 -18.4981 -18.3993 -18.3993 -18.3044 -18.3044 -18.1265 -18.1265 -6.3255 -6.3255 -5.9925 -5.9925 -5.6473 -5.6473 -5.5545 -5.5545 5.8356 5.8356 6.0514 6.0514 6.4362 6.4362 6.6834 6.6834 7.0735 7.0735 7.6082 7.6082 7.7197 7.7197 8.9570 8.9570 9.1196 9.1196 9.2122 9.2122 9.3359 9.3359 10.1795 10.1795 13.8879 13.8879 14.4745 14.4745 14.7807 14.7807 14.8400 14.8400 15.2500 15.2500 16.5159 16.5159 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9864 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000 0.6035 ( 2564 PWs) bands (ev): -42.6331 -42.6331 -42.6249 -42.6249 -20.5207 -20.5207 -20.4550 -20.4550 -18.6614 -18.6614 -18.5593 -18.5593 -18.2195 -18.2195 -18.1034 -18.1034 -6.2528 -6.2528 -6.1848 -6.1848 -5.5428 -5.5428 -5.3826 -5.3826 6.0087 6.0087 6.2520 6.2520 6.3620 6.3620 6.8763 6.8763 7.1770 7.1770 7.4379 7.4379 7.9776 7.9776 8.4185 8.4185 8.7036 8.7036 9.3208 9.3208 9.4262 9.4262 9.6004 9.6004 13.8874 13.8874 14.6917 14.6917 15.3676 15.3676 15.4922 15.4922 15.9353 15.9353 16.0200 16.0200 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9869 0.9869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2000-0.8047 ( 2566 PWs) bands (ev): -42.6167 -42.6167 -42.6166 -42.6166 -20.5615 -20.5615 -20.5146 -20.5146 -18.7145 -18.7145 -18.6253 -18.6253 -18.1434 -18.1434 -18.1200 -18.1200 -6.3326 -6.3326 -6.3169 -6.3169 -5.3634 -5.3634 -5.2848 -5.2848 5.9543 5.9543 5.9622 5.9622 6.6545 6.6545 6.6627 6.6627 7.4997 7.4997 7.5300 7.5300 8.3334 8.3334 8.4067 8.4067 8.7229 8.7229 8.7350 8.7350 9.4071 9.4071 9.4132 9.4132 14.2649 14.2649 14.3048 14.3048 15.6774 15.6774 15.7246 15.7246 16.2259 16.2259 16.2304 16.2304 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.0000 ( 2566 PWs) bands (ev): -42.7048 -42.7048 -42.6958 -42.6958 -20.3260 -20.3260 -20.2603 -20.2603 -18.4104 -18.4104 -18.2945 -18.2945 -18.0999 -18.0999 -18.0534 -18.0534 -6.5061 -6.5061 -6.2160 -6.2160 -5.6337 -5.6337 -5.5079 -5.5079 5.8103 5.8103 5.9498 5.9498 6.7665 6.7665 7.0206 7.0206 7.0326 7.0326 7.4653 7.4653 7.5335 7.5335 8.0290 8.0290 9.1511 9.1511 9.3785 9.3785 9.7842 9.7842 10.1448 10.1448 13.7972 13.7972 13.8720 13.8720 15.2960 15.2960 15.3446 15.3446 15.4027 15.4027 16.3264 16.3264 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9957 0.9957 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.2012 ( 2567 PWs) bands (ev): -42.6921 -42.6921 -42.6843 -42.6843 -20.3480 -20.3480 -20.2833 -20.2833 -18.3906 -18.3906 -18.2907 -18.2907 -18.1896 -18.1896 -18.1479 -18.1479 -6.3493 -6.3493 -6.0402 -6.0402 -5.7605 -5.7605 -5.6056 -5.6056 6.0186 6.0186 6.1582 6.1582 6.4827 6.4827 6.6099 6.6099 7.0705 7.0705 7.6910 7.6910 8.1189 8.1189 8.3039 8.3039 8.4562 8.4562 8.9283 8.9283 9.8913 9.8913 10.1833 10.1833 14.1595 14.1595 14.1995 14.1995 14.8684 14.8684 15.1007 15.1007 15.6306 15.6306 16.2944 16.2944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.4024 ( 2570 PWs) bands (ev): -42.6619 -42.6619 -42.6557 -42.6557 -20.4219 -20.4219 -20.3552 -20.3552 -18.5047 -18.5047 -18.3803 -18.3803 -18.2651 -18.2651 -18.1808 -18.1808 -6.2087 -6.2087 -6.0876 -6.0876 -5.6540 -5.6540 -5.5640 -5.5640 6.0398 6.0398 6.0598 6.0598 6.5865 6.5865 6.8141 6.8141 7.1775 7.1775 7.4529 7.4529 7.7874 7.7874 8.4989 8.4989 8.6874 8.6874 9.0364 9.0364 9.7062 9.7062 9.9994 9.9994 14.0880 14.0880 14.4846 14.4846 15.0341 15.0341 15.0673 15.0673 15.7870 15.7870 16.1609 16.1609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000 0.6035 ( 2576 PWs) bands (ev): -42.6308 -42.6308 -42.6274 -42.6274 -20.5264 -20.5264 -20.4535 -20.4535 -18.6810 -18.6810 -18.5429 -18.5429 -18.1854 -18.1854 -18.1286 -18.1286 -6.4287 -6.4287 -6.4022 -6.4022 -5.2846 -5.2846 -5.1715 -5.1715 5.8823 5.8823 5.9625 5.9625 6.0995 6.0995 6.2859 6.2859 7.7045 7.7045 7.9777 7.9777 8.2316 8.2316 8.7017 8.7017 8.9432 8.9432 9.0341 9.0341 9.3907 9.3907 9.7688 9.7688 13.5548 13.5548 13.9449 13.9449 15.7319 15.7319 15.7851 15.7851 16.0057 16.0057 16.0932 16.0932 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.5232 0.5232 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4000-0.8047 ( 2586 PWs) bands (ev): -42.6169 -42.6169 -42.6169 -42.6169 -20.5783 -20.5783 -20.5026 -20.5026 -18.7419 -18.7419 -18.5995 -18.5995 -18.1443 -18.1443 -18.1083 -18.1083 -6.5410 -6.5410 -6.5390 -6.5390 -5.1089 -5.1089 -5.0041 -5.0041 5.6413 5.6413 5.6425 5.6425 6.2213 6.2213 6.2251 6.2251 7.9563 7.9563 8.0603 8.0603 8.6849 8.6849 8.7548 8.7548 8.9637 8.9637 8.9722 8.9722 9.4727 9.4727 9.4830 9.4830 13.4846 13.4846 13.5205 13.5205 15.9197 15.9197 15.9532 15.9532 16.2691 16.2691 16.2722 16.2722 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 2572 PWs) bands (ev): -42.7093 -42.7093 -42.6916 -42.6916 -20.3635 -20.3635 -20.2242 -20.2242 -18.4749 -18.4749 -18.2341 -18.2341 -18.1198 -18.1198 -18.0171 -18.0171 -6.8423 -6.8423 -6.2553 -6.2553 -5.5700 -5.5700 -5.1138 -5.1138 4.9663 4.9663 5.9330 5.9330 6.1946 6.1946 6.8997 6.8997 7.0350 7.0350 7.5314 7.5314 8.4924 8.4924 9.1339 9.1339 9.1385 9.1385 9.5721 9.5721 9.7421 9.7421 10.3696 10.3696 13.1295 13.1295 13.8434 13.8434 14.6874 14.6874 14.8974 14.8974 15.3260 15.3260 16.9351 16.9351 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.2012 ( 2561 PWs) bands (ev): -42.6965 -42.6965 -42.6798 -42.6798 -20.3787 -20.3787 -20.2533 -20.2533 -18.4469 -18.4469 -18.2600 -18.2600 -18.1918 -18.1918 -18.1109 -18.1109 -6.6586 -6.6586 -6.0992 -6.0992 -5.6781 -5.6781 -5.2630 -5.2630 5.2439 5.2439 6.1140 6.1140 6.2390 6.2390 6.6803 6.6803 6.8600 6.8600 8.0769 8.0769 8.3125 8.3125 8.7532 8.7532 9.0045 9.0045 9.5228 9.5228 9.6183 9.6183 10.2360 10.2360 13.5347 13.5347 14.1786 14.1786 14.3218 14.3218 15.1023 15.1023 15.2051 15.2051 16.7742 16.7742 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.4024 ( 2575 PWs) bands (ev): -42.6651 -42.6651 -42.6526 -42.6526 -20.4343 -20.4343 -20.3416 -20.3416 -18.5016 -18.5016 -18.3957 -18.3957 -18.2910 -18.2910 -18.1411 -18.1411 -6.2808 -6.2808 -6.0162 -6.0162 -5.6556 -5.6556 -5.5637 -5.5637 5.9125 5.9125 6.0732 6.0732 6.2683 6.2683 6.9004 6.9004 7.1773 7.1773 7.3373 7.3373 8.0251 8.0251 8.6776 8.6776 8.8997 8.8997 9.2701 9.2701 9.4829 9.4829 10.1315 10.1315 13.8754 13.8754 14.3991 14.3991 14.7624 14.7624 15.2212 15.2212 15.2775 15.2775 16.3679 16.3679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000 0.6035 ( 2560 PWs) bands (ev): -42.6322 -42.6322 -42.6256 -42.6256 -20.5204 -20.5204 -20.4565 -20.4565 -18.6655 -18.6655 -18.5576 -18.5576 -18.2082 -18.2082 -18.1124 -18.1124 -6.4181 -6.4181 -5.9795 -5.9795 -5.7298 -5.7298 -5.2169 -5.2169 5.9957 5.9957 6.0979 6.0979 6.4060 6.4060 6.6426 6.6426 7.0626 7.0626 7.8127 7.8127 8.2665 8.2665 8.3211 8.3211 8.7331 8.7331 9.2241 9.2241 9.4387 9.4387 9.7591 9.7591 13.7318 13.7318 14.8377 14.8377 15.0717 15.0717 15.4736 15.4736 15.9914 15.9914 16.1316 16.1316 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2000-0.8047 ( 2564 PWs) bands (ev): -42.6166 -42.6166 -42.6166 -42.6166 -20.5655 -20.5655 -20.5117 -20.5117 -18.7212 -18.7212 -18.6192 -18.6192 -18.1454 -18.1454 -18.1169 -18.1169 -6.5384 -6.5384 -6.1213 -6.1213 -5.5570 -5.5570 -5.0562 -5.0562 5.6867 5.6867 6.1015 6.1015 6.5518 6.5518 6.6714 6.6714 7.0426 7.0426 7.7891 7.7891 8.5921 8.5921 8.6276 8.6276 8.8153 8.8153 9.0093 9.0093 9.1584 9.1584 9.5400 9.5400 13.8192 13.8192 14.7766 14.7766 14.8824 14.8824 16.1084 16.1084 16.2351 16.2351 16.2669 16.2669 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.0000 ( 2573 PWs) bands (ev): -42.7038 -42.7038 -42.6971 -42.6971 -20.3232 -20.3232 -20.2700 -20.2700 -18.4072 -18.4072 -18.3170 -18.3170 -18.0833 -18.0833 -18.0414 -18.0414 -6.6297 -6.6297 -6.3091 -6.3091 -5.5930 -5.5930 -5.2823 -5.2823 5.2490 5.2490 5.8991 5.8991 6.9004 6.9004 6.9297 6.9297 7.0139 7.0139 7.5477 7.5477 7.9611 7.9611 8.6419 8.6419 9.2416 9.2416 9.4425 9.4425 9.5258 9.5258 9.9234 9.9234 13.4143 13.4143 13.8206 13.8206 14.9350 14.9350 15.3339 15.3339 15.5879 15.5879 16.3379 16.3379 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.2012 ( 2571 PWs) bands (ev): -42.6914 -42.6914 -42.6851 -42.6851 -20.3445 -20.3445 -20.2920 -20.2920 -18.3935 -18.3935 -18.3157 -18.3157 -18.1729 -18.1729 -18.1303 -18.1303 -6.4608 -6.4608 -6.1474 -6.1474 -5.7018 -5.7018 -5.4098 -5.4098 5.4971 5.4971 6.1112 6.1112 6.5128 6.5128 6.5741 6.5741 7.2715 7.2715 7.9145 7.9145 8.2142 8.2142 8.5692 8.5692 8.8472 8.8472 9.0516 9.0516 9.6181 9.6181 9.9056 9.9056 13.7989 13.7989 14.1681 14.1681 14.6914 14.6914 15.1570 15.1570 15.6183 15.6183 16.2278 16.2278 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.4024 ( 2570 PWs) bands (ev): -42.6613 -42.6613 -42.6562 -42.6562 -20.4168 -20.4168 -20.3619 -20.3619 -18.5016 -18.5016 -18.4034 -18.4034 -18.2452 -18.2452 -18.1808 -18.1808 -6.1789 -6.1789 -6.0803 -6.0803 -5.6656 -5.6656 -5.5858 -5.5858 5.9380 5.9380 6.0355 6.0355 6.4556 6.4556 6.7614 6.7614 7.2802 7.2802 7.5855 7.5855 7.9507 7.9507 8.6491 8.6491 8.8131 8.8131 9.0335 9.0335 9.5883 9.5883 9.8957 9.8957 14.1535 14.1535 14.5278 14.5278 14.7247 14.7247 15.1190 15.1190 15.6122 15.6122 16.0013 16.0013 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000 0.6035 ( 2584 PWs) bands (ev): -42.6307 -42.6307 -42.6277 -42.6277 -20.5197 -20.5197 -20.4591 -20.4591 -18.6711 -18.6711 -18.5559 -18.5559 -18.1817 -18.1817 -18.1351 -18.1351 -6.4178 -6.4178 -6.2227 -6.2227 -5.4621 -5.4621 -5.2125 -5.2125 5.8863 5.8863 6.0075 6.0075 6.2238 6.2238 6.6274 6.6274 7.1858 7.1858 7.8653 7.8653 8.2737 8.2737 8.6296 8.6296 8.7949 8.7949 9.1339 9.1339 9.5828 9.5828 9.8920 9.8920 13.6971 13.6971 14.1827 14.1827 15.4428 15.4428 15.6786 15.6786 15.9105 15.9105 15.9804 15.9804 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4000-0.8047 ( 2586 PWs) bands (ev): -42.6169 -42.6169 -42.6169 -42.6169 -20.5710 -20.5710 -20.5080 -20.5080 -18.7304 -18.7304 -18.6111 -18.6111 -18.1459 -18.1459 -18.1145 -18.1145 -6.5435 -6.5435 -6.3380 -6.3380 -5.3112 -5.3112 -5.0415 -5.0415 5.6399 5.6399 5.9091 5.9091 6.2215 6.2215 6.6286 6.6286 7.2238 7.2238 7.9166 7.9166 8.3701 8.3701 8.7722 8.7722 8.9191 8.9191 9.2911 9.2911 9.5845 9.5845 9.7105 9.7105 13.5424 13.5424 13.9109 13.9109 15.4356 15.4356 15.9579 15.9579 16.2719 16.2719 16.2871 16.2871 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9304 0.9304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.0000 ( 2578 PWs) bands (ev): -42.7019 -42.7019 -42.6990 -42.6990 -20.3122 -20.3122 -20.2919 -20.2919 -18.3918 -18.3918 -18.3591 -18.3591 -18.0503 -18.0503 -18.0324 -18.0324 -6.6947 -6.6947 -6.5651 -6.5651 -5.3097 -5.3097 -5.1635 -5.1635 4.9783 4.9783 5.2556 5.2556 6.8648 6.8648 6.9110 6.9110 7.4934 7.4934 8.1246 8.1246 8.3464 8.3464 8.8735 8.8735 9.0860 9.0860 9.4964 9.4964 9.6182 9.6182 9.6770 9.6770 13.0600 13.0600 13.3772 13.3772 14.7160 14.7160 14.9497 14.9497 15.9616 15.9616 16.2433 16.2433 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2012 ( 2573 PWs) bands (ev): -42.6894 -42.6894 -42.6870 -42.6870 -20.3333 -20.3333 -20.3116 -20.3116 -18.3878 -18.3878 -18.3585 -18.3585 -18.1376 -18.1376 -18.1180 -18.1180 -6.5162 -6.5162 -6.3975 -6.3975 -5.4372 -5.4372 -5.3104 -5.3104 5.2590 5.2590 5.5043 5.5043 6.5232 6.5232 6.5888 6.5888 7.8112 7.8112 8.4736 8.4736 8.4858 8.4858 8.8527 8.8527 9.0606 9.0606 9.1637 9.1637 9.2673 9.2673 9.4473 9.4473 13.4913 13.4913 13.7888 13.7888 14.6328 14.6328 14.8685 14.8685 15.7963 15.7963 16.0413 16.0413 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.4024 ( 2570 PWs) bands (ev): -42.6598 -42.6598 -42.6576 -42.6576 -20.4040 -20.4040 -20.3776 -20.3776 -18.4894 -18.4894 -18.4416 -18.4416 -18.2123 -18.2123 -18.1878 -18.1878 -6.1169 -6.1169 -6.0778 -6.0778 -5.6777 -5.6777 -5.6323 -5.6323 5.9278 5.9278 5.9623 5.9623 6.2331 6.2331 6.4753 6.4753 7.6605 7.6605 8.0042 8.0042 8.2033 8.2033 8.7700 8.7700 8.8000 8.8000 8.9742 8.9742 9.4733 9.4733 9.7246 9.7246 14.4068 14.4068 14.4609 14.4609 14.6602 14.6602 14.8477 14.8477 15.3658 15.3658 15.6211 15.6211 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000 0.6035 ( 2576 PWs) bands (ev): -42.6298 -42.6298 -42.6284 -42.6284 -20.5043 -20.5043 -20.4728 -20.4728 -18.6463 -18.6463 -18.5858 -18.5858 -18.1710 -18.1710 -18.1500 -18.1500 -6.2296 -6.2296 -6.0130 -6.0130 -5.6818 -5.6818 -5.4356 -5.4356 5.9749 5.9749 6.2072 6.2072 6.5935 6.5935 6.7006 6.7006 7.0182 7.0182 7.3629 7.3629 8.0569 8.0569 8.3944 8.3944 8.9495 8.9495 9.1686 9.1686 9.8671 9.8671 10.0040 10.0040 14.1259 14.1259 14.7678 14.7678 14.7948 14.7948 15.4642 15.4642 15.6421 15.6421 15.7437 15.7437 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4000-0.8047 ( 2574 PWs) bands (ev): -42.6167 -42.6167 -42.6167 -42.6167 -20.5545 -20.5545 -20.5212 -20.5212 -18.7026 -18.7026 -18.6391 -18.6391 -18.1451 -18.1451 -18.1278 -18.1278 -6.3474 -6.3474 -6.1537 -6.1537 -5.5147 -5.5147 -5.2846 -5.2846 5.8890 5.8890 6.2657 6.2657 6.6068 6.6068 6.6789 6.6789 6.9950 6.9950 7.3386 7.3386 7.8083 7.8083 8.3161 8.3161 9.1811 9.1811 9.3230 9.3230 9.9681 9.9681 10.0297 10.0297 13.9368 13.9368 14.5038 14.5038 14.8157 14.8157 15.4816 15.4816 16.2957 16.2957 16.3043 16.3043 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.6665 0.6665 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.9462 ev ! total energy = -366.25137647 Ry Harris-Foulkes estimate = -366.25137647 Ry estimated scf accuracy < 3.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -89.41062499 Ry hartree contribution = 73.70608989 Ry xc contribution = -67.25709985 Ry ewald contribution = -283.28962257 Ry smearing contrib. (-TS) = -0.00011894 Ry convergence has been achieved in 13 iterations Writing output data file NbO2.save init_run : 1.27s CPU 2.31s WALL ( 1 calls) electrons : 33.80s CPU 34.54s WALL ( 1 calls) Called by init_run: wfcinit : 0.83s CPU 0.87s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 28.98s CPU 29.60s WALL ( 13 calls) sum_band : 4.28s CPU 4.37s WALL ( 13 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 14 calls) v_h : 0.01s CPU 0.00s WALL ( 14 calls) v_xc : 0.04s CPU 0.03s WALL ( 14 calls) newd : 0.49s CPU 0.50s WALL ( 14 calls) mix_rho : 0.02s CPU 0.02s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.04s CPU 0.05s WALL ( 810 calls) cegterg : 28.11s CPU 28.63s WALL ( 390 calls) Called by sum_band: sum_band:bec : 0.96s CPU 0.97s WALL ( 390 calls) addusdens : 0.25s CPU 0.26s WALL ( 13 calls) Called by *egterg: h_psi : 15.10s CPU 15.51s WALL ( 1648 calls) s_psi : 0.98s CPU 0.99s WALL ( 1648 calls) g_psi : 0.04s CPU 0.03s WALL ( 1228 calls) cdiaghg : 10.12s CPU 10.33s WALL ( 1618 calls) cegterg:over : 0.83s CPU 0.83s WALL ( 1228 calls) cegterg:upda : 0.66s CPU 0.61s WALL ( 1228 calls) cegterg:last : 0.24s CPU 0.26s WALL ( 390 calls) cdiaghg:chol : 0.50s CPU 0.58s WALL ( 1618 calls) cdiaghg:inve : 0.38s CPU 0.36s WALL ( 1618 calls) cdiaghg:para : 0.58s CPU 0.61s WALL ( 3236 calls) Called by h_psi: h_psi:vloc : 12.66s CPU 13.03s WALL ( 1648 calls) h_psi:vnl : 2.42s CPU 2.44s WALL ( 1648 calls) add_vuspsi : 1.21s CPU 1.21s WALL ( 1648 calls) General routines calbec : 1.56s CPU 1.62s WALL ( 2038 calls) fft : 0.08s CPU 0.08s WALL ( 418 calls) ffts : 0.01s CPU 0.01s WALL ( 108 calls) fftw : 14.16s CPU 14.68s WALL ( 291524 calls) interpolate : 0.04s CPU 0.03s WALL ( 108 calls) Parallel routines fft_scatter : 6.60s CPU 7.05s WALL ( 292050 calls) PWSCF : 37.53s CPU 41.91s WALL This run was terminated on: 20:55:15 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=