Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:58:48 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 V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D 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 195 58 16 8209 1318 208 Max 197 59 18 8212 1338 211 Sum 7049 2093 609 295567 47887 7547 bravais-lattice index = 14 lattice parameter (alat) = 11.7163 a.u. unit-cell volume = 1066.1583 (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 = 646.0000 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)= 11.716301 celldm(2)= 1.000000 celldm(3)= 0.662903 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 0.662903 ) 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 1.508516 ) 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 V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 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 1181 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) V 13.00 50.94150 V( 1.00) P 5.00 30.97380 P( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 90 deg rotation - cart. axis [0,0,-1] cryst. s( 3) = ( 0 -1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 3) = ( -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 = 4 90 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( 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 = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 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 = 7 inv. 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 inv. 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 ) double point group C_4h (4/m) there are 16 classes and 8 irreducible representations the character table: E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_6+ 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 1.00 -1.00 0.71 -0.71 G_7+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_8+ 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 1.00 -1.00 -0.71 0.71 G_5- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_6- 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 G_7- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 G_8- 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 s_h -s_h S4 -S4 G_5+ 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 0.71 -0.71 G_7+ 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 -0.71 0.71 G_5- 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 G_7- 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 imaginary part E -E C4 -C4 C2 -C2 C4^3 -C4^3 i -i S4^3 -S4^3 G_5+ 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_6+ 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_7+ 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 -0.71 0.71 G_8+ 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 0.71 -0.71 G_5- 0.00 0.00 0.71 -0.71 1.00 -1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 G_6- 0.00 0.00 -0.71 0.71 -1.00 1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_7- 0.00 0.00 -0.71 0.71 1.00 -1.00 0.71 -0.71 0.00 0.00 0.71 -0.71 G_8- 0.00 0.00 0.71 -0.71 -1.00 1.00 -0.71 0.71 0.00 0.00 -0.71 0.71 s_h -s_h S4 -S4 G_5+ 1.00 -1.00 -0.71 0.71 G_6+ -1.00 1.00 0.71 -0.71 G_7+ 1.00 -1.00 0.71 -0.71 G_8+ -1.00 1.00 -0.71 0.71 G_5- -1.00 1.00 0.71 -0.71 G_6- 1.00 -1.00 -0.71 0.71 G_7- -1.00 1.00 -0.71 0.71 G_8- 1.00 -1.00 0.71 -0.71 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C4 4 90 deg rotation - cart. axis [0,0,1] -C4 -4 90 deg rotation - cart. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C4^3 3 90 deg rotation - cart. axis [0,0,-1] -C4^3 -3 90 deg rotation - cart. axis [0,0,-1] E i 5 inversion -i -5 inversion E S4^3 8 inv. 90 deg rotation - cart. axis [0,0,1] -S4^3 -8 inv. 90 deg rotation - cart. axis [0,0,1] E s_h 6 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -6 inv. 180 deg rotation - cart. axis [0,0,1] E S4 7 inv. 90 deg rotation - cart. axis [0,0,-1] -S4 -7 inv. 90 deg rotation - cart. axis [0,0,-1] E 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 0.2514193), wk = 0.0208333 k( 3) = ( 0.0000000 0.0000000 0.5028386), wk = 0.0208333 k( 4) = ( 0.0000000 0.0000000 -0.7542579), wk = 0.0104167 k( 5) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 0.2514193), wk = 0.0833333 k( 7) = ( 0.0000000 0.2500000 0.5028386), wk = 0.0833333 k( 8) = ( 0.0000000 0.2500000 -0.7542579), wk = 0.0416667 k( 9) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0208333 k( 10) = ( 0.0000000 -0.5000000 0.2514193), wk = 0.0416667 k( 11) = ( 0.0000000 -0.5000000 0.5028386), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.7542579), wk = 0.0208333 k( 13) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0416667 k( 14) = ( 0.2500000 0.2500000 0.2514193), wk = 0.0833333 k( 15) = ( 0.2500000 0.2500000 0.5028386), wk = 0.0833333 k( 16) = ( 0.2500000 0.2500000 -0.7542579), wk = 0.0416667 k( 17) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0416667 k( 18) = ( 0.2500000 -0.5000000 0.2514193), wk = 0.0833333 k( 19) = ( 0.2500000 -0.5000000 0.5028386), wk = 0.0833333 k( 20) = ( 0.2500000 -0.5000000 -0.7542579), wk = 0.0416667 k( 21) = ( -0.5000000 -0.5000000 0.0000000), wk = 0.0104167 k( 22) = ( -0.5000000 -0.5000000 0.2514193), wk = 0.0208333 k( 23) = ( -0.5000000 -0.5000000 0.5028386), wk = 0.0208333 k( 24) = ( -0.5000000 -0.5000000 -0.7542579), 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: 295567 G-vectors FFT dimensions: ( 96, 96, 64) Smooth grid: 47887 G-vectors FFT dimensions: ( 54, 54, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.60 Mb ( 338, 116) NL pseudopotentials 0.71 Mb ( 169, 276) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 8210) G-vector shells 0.03 Mb ( 3788) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.39 Mb ( 338, 464) Each subspace H/S matrix 0.21 Mb ( 116, 116) Each matrix 0.98 Mb ( 276, 2, 116) Arrays for rho mixing 2.25 Mb ( 18432, 8) Initial potential from superposition of free atoms starting charge 95.99785, renormalised to 96.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 5.9 secs per-process dynamical memory: 69.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 15.6 secs total energy = -639.53169965 Ry Harris-Foulkes estimate = -645.24238561 Ry estimated scf accuracy < 7.17021179 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 3.1 negative rho (up, down): 6.156E-05 0.000E+00 total cpu time spent up to now is 26.8 secs total energy = -633.99860875 Ry Harris-Foulkes estimate = -659.84370940 Ry estimated scf accuracy < 108.56776033 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-03, avg # of iterations = 3.0 total cpu time spent up to now is 36.1 secs total energy = -643.61865245 Ry Harris-Foulkes estimate = -644.19807294 Ry estimated scf accuracy < 2.00032991 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.08E-03, avg # of iterations = 2.4 total cpu time spent up to now is 43.5 secs total energy = -643.70688104 Ry Harris-Foulkes estimate = -643.80700737 Ry estimated scf accuracy < 0.36388243 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.79E-04, avg # of iterations = 3.5 total cpu time spent up to now is 53.7 secs total energy = -643.81186437 Ry Harris-Foulkes estimate = -643.84412763 Ry estimated scf accuracy < 0.11870072 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.24E-04, avg # of iterations = 1.1 total cpu time spent up to now is 60.0 secs total energy = -643.80962852 Ry Harris-Foulkes estimate = -643.82506831 Ry estimated scf accuracy < 0.03013511 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 3.0 negative rho (up, down): 1.273E-05 0.000E+00 total cpu time spent up to now is 71.0 secs total energy = -643.81745456 Ry Harris-Foulkes estimate = -643.83019113 Ry estimated scf accuracy < 0.04406832 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-05, avg # of iterations = 1.0 negative rho (up, down): 2.070E-05 0.000E+00 total cpu time spent up to now is 77.3 secs total energy = -643.81733007 Ry Harris-Foulkes estimate = -643.82089579 Ry estimated scf accuracy < 0.01032545 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.08E-05, avg # of iterations = 3.0 negative rho (up, down): 2.278E-05 0.000E+00 total cpu time spent up to now is 86.8 secs total energy = -643.81984133 Ry Harris-Foulkes estimate = -643.82006599 Ry estimated scf accuracy < 0.00089562 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.33E-07, avg # of iterations = 1.6 negative rho (up, down): 3.017E-05 0.000E+00 total cpu time spent up to now is 93.5 secs total energy = -643.81992443 Ry Harris-Foulkes estimate = -643.81992770 Ry estimated scf accuracy < 0.00002078 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-08, avg # of iterations = 4.0 negative rho (up, down): 2.891E-05 0.000E+00 total cpu time spent up to now is 107.0 secs total energy = -643.81995971 Ry Harris-Foulkes estimate = -643.81996229 Ry estimated scf accuracy < 0.00001152 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-08, avg # of iterations = 1.0 negative rho (up, down): 2.950E-05 0.000E+00 total cpu time spent up to now is 113.4 secs total energy = -643.81995821 Ry Harris-Foulkes estimate = -643.81996015 Ry estimated scf accuracy < 0.00000357 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.72E-09, avg # of iterations = 3.0 negative rho (up, down): 2.919E-05 0.000E+00 total cpu time spent up to now is 124.2 secs total energy = -643.81995944 Ry Harris-Foulkes estimate = -643.81995990 Ry estimated scf accuracy < 0.00000107 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-09, avg # of iterations = 3.1 negative rho (up, down): 2.907E-05 0.000E+00 total cpu time spent up to now is 131.6 secs total energy = -643.81995944 Ry Harris-Foulkes estimate = -643.81995952 Ry estimated scf accuracy < 0.00000013 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 4.0 negative rho (up, down): 2.900E-05 0.000E+00 total cpu time spent up to now is 144.5 secs total energy = -643.81995964 Ry Harris-Foulkes estimate = -643.81995969 Ry estimated scf accuracy < 0.00000020 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-10, avg # of iterations = 1.0 negative rho (up, down): 2.899E-05 0.000E+00 total cpu time spent up to now is 150.8 secs total energy = -643.81995957 Ry Harris-Foulkes estimate = -643.81995964 Ry estimated scf accuracy < 0.00000011 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 negative rho (up, down): 2.898E-05 0.000E+00 total cpu time spent up to now is 161.7 secs total energy = -643.81995962 Ry Harris-Foulkes estimate = -643.81995963 Ry estimated scf accuracy < 0.00000002 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-11, avg # of iterations = 2.9 negative rho (up, down): 2.898E-05 0.000E+00 total cpu time spent up to now is 169.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 6029 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6138 -34.6138 -34.6134 -34.6134 -33.8289 -33.8289 -33.8284 -33.8284 -33.6801 -33.6801 -33.6790 -33.6790 -16.4242 -16.4242 -16.2298 -16.2298 -13.2869 -13.2869 -13.1405 -13.1405 -13.1360 -13.1360 -13.1137 -13.1137 -13.0419 -13.0419 -13.0303 -13.0303 -12.1988 -12.1988 -12.1913 -12.1913 -2.8019 -2.8019 -2.1376 -2.1376 -1.4390 -1.4390 -1.0865 -1.0865 -0.0632 -0.0632 -0.0525 -0.0525 0.2889 0.2889 0.2921 0.2921 0.8601 0.8601 0.9313 0.9313 1.1702 1.1702 1.4189 1.4189 1.4245 1.4245 2.0156 2.0156 2.0381 2.0381 2.0670 2.0670 2.0887 2.0887 2.7198 2.7198 2.7306 2.7306 2.8922 2.8922 3.1269 3.1269 3.1496 3.1496 3.3501 3.3501 3.3625 3.3625 3.6917 3.6917 4.2252 4.2252 4.2272 4.2272 4.2742 4.2742 4.2909 4.2909 5.0805 5.0805 6.2818 6.2818 6.4737 6.4737 6.9664 6.9664 6.9985 6.9985 7.0615 7.0615 7.0897 7.0897 7.7130 7.7130 7.8891 7.8891 7.9374 7.9374 8.0798 8.0798 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 5977 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6149 -34.6149 -34.6145 -34.6145 -33.8303 -33.8303 -33.8299 -33.8299 -33.6800 -33.6800 -33.6789 -33.6789 -16.3875 -16.3875 -16.1974 -16.1974 -13.3442 -13.3442 -13.1711 -13.1711 -13.1303 -13.1303 -13.1278 -13.1278 -13.0398 -13.0398 -13.0283 -13.0283 -12.1407 -12.1407 -12.1204 -12.1204 -2.7835 -2.7835 -2.1413 -2.1413 -1.4578 -1.4578 -1.1080 -1.1080 -0.2787 -0.2787 -0.2687 -0.2687 0.1241 0.1241 0.1259 0.1259 0.9419 0.9419 0.9884 0.9884 1.3634 1.3634 1.4458 1.4458 1.5598 1.5598 1.5649 1.5649 1.6893 1.6893 2.1206 2.1206 2.1484 2.1484 2.6323 2.6323 2.6442 2.6442 2.9256 2.9256 3.0717 3.0717 3.0953 3.0953 3.2527 3.2527 3.3019 3.3019 3.5486 3.5486 4.3544 4.3544 4.3568 4.3568 4.4474 4.4474 4.4631 4.4631 5.0198 5.0198 6.2865 6.2865 6.4529 6.4529 7.0817 7.0817 7.1141 7.1141 7.1639 7.1639 7.1926 7.1926 7.7072 7.7072 7.9104 7.9104 8.4895 8.4895 8.5562 8.5562 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 5977 PWs) bands (ev): -60.2561 -60.2561 -60.2560 -60.2560 -34.6172 -34.6172 -34.6168 -34.6168 -33.8331 -33.8331 -33.8327 -33.8327 -33.6797 -33.6797 -33.6786 -33.6786 -16.3099 -16.3099 -16.1293 -16.1293 -13.4651 -13.4651 -13.2840 -13.2840 -13.1138 -13.1138 -13.1107 -13.1107 -13.0364 -13.0364 -13.0249 -13.0249 -12.0051 -12.0051 -11.9861 -11.9861 -2.7461 -2.7461 -2.1445 -2.1445 -1.4892 -1.4892 -1.1461 -1.1461 -0.6082 -0.6082 -0.5987 -0.5987 -0.1652 -0.1652 -0.1639 -0.1639 0.4999 0.4999 0.6461 0.6461 1.1188 1.1188 1.7065 1.7065 1.7842 1.7842 1.7846 1.7846 1.8370 1.8370 2.2129 2.2129 2.2393 2.2393 2.4617 2.4617 2.4770 2.4770 2.8220 2.8220 2.9612 2.9612 2.9705 2.9705 2.9948 2.9948 3.0777 3.0777 3.2519 3.2519 4.6293 4.6293 4.6325 4.6325 4.7649 4.7649 4.7802 4.7802 4.8981 4.8981 6.2997 6.2997 6.4067 6.4067 7.3130 7.3130 7.3460 7.3460 7.3661 7.3661 7.3963 7.3963 7.6983 7.6983 7.9512 7.9512 9.3778 9.3778 9.4333 9.4333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000-0.7543 ( 5938 PWs) bands (ev): -60.2560 -60.2560 -60.2559 -60.2559 -34.6183 -34.6183 -34.6179 -34.6179 -33.8346 -33.8346 -33.8341 -33.8341 -33.6796 -33.6796 -33.6785 -33.6785 -16.2687 -16.2687 -16.0933 -16.0933 -13.5285 -13.5285 -13.3424 -13.3424 -13.1048 -13.1048 -13.1016 -13.1016 -13.0352 -13.0352 -13.0236 -13.0236 -11.9270 -11.9270 -11.9233 -11.9233 -2.7271 -2.7271 -2.1440 -2.1440 -1.5025 -1.5025 -1.1635 -1.1635 -0.7457 -0.7457 -0.7362 -0.7362 -0.2923 -0.2923 -0.2910 -0.2910 0.1546 0.1546 0.3032 0.3032 1.1939 1.1939 1.8924 1.8924 1.8958 1.8958 2.2116 2.2116 2.2283 2.2283 2.2378 2.2378 2.2865 2.2865 2.2982 2.2982 2.3889 2.3889 2.4071 2.4071 2.5837 2.5837 2.9232 2.9232 2.9481 2.9481 3.0853 3.0853 3.1103 3.1103 4.7668 4.7668 4.7701 4.7701 4.8337 4.8337 4.9191 4.9191 4.9324 4.9324 6.3112 6.3112 6.3787 6.3787 7.4288 7.4288 7.4622 7.4622 7.4684 7.4684 7.4989 7.4989 7.6952 7.6952 7.9710 7.9710 9.7738 9.7738 9.8171 9.8171 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6000 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6138 -34.6138 -34.6134 -34.6134 -33.8288 -33.8288 -33.8285 -33.8285 -33.6799 -33.6799 -33.6792 -33.6792 -16.3810 -16.3810 -16.2412 -16.2412 -13.3083 -13.3083 -13.1331 -13.1331 -13.1260 -13.1260 -13.1182 -13.1182 -13.1125 -13.1125 -13.0485 -13.0485 -12.1852 -12.1852 -12.1785 -12.1785 -2.6392 -2.6392 -2.1555 -2.1555 -1.2749 -1.2749 -0.9763 -0.9763 -0.0817 -0.0817 -0.0231 -0.0231 0.1909 0.1909 0.2219 0.2219 0.9409 0.9409 1.0088 1.0088 1.2568 1.2568 1.3510 1.3510 1.4508 1.4508 1.9252 1.9252 2.0944 2.0944 2.1046 2.1046 2.1832 2.1832 2.3909 2.3909 2.5988 2.5988 2.7793 2.7793 2.9653 2.9653 3.1011 3.1011 3.4737 3.4737 3.6176 3.6176 3.6782 3.6782 3.9471 3.9471 3.9500 3.9500 4.1720 4.1720 4.3758 4.3758 5.0019 5.0019 6.2694 6.2694 6.4416 6.4416 6.9284 6.9284 7.0016 7.0016 7.0158 7.0158 7.0693 7.0693 7.8798 7.8798 7.9859 7.9859 8.1468 8.1468 8.2485 8.2485 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 5997 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6149 -34.6149 -34.6146 -34.6146 -33.8302 -33.8302 -33.8299 -33.8299 -33.6798 -33.6798 -33.6790 -33.6790 -16.3450 -16.3450 -16.2083 -16.2083 -13.3421 -13.3421 -13.1730 -13.1730 -13.1400 -13.1400 -13.1177 -13.1177 -13.1134 -13.1134 -13.0471 -13.0471 -12.1280 -12.1280 -12.1140 -12.1140 -2.6228 -2.6228 -2.1558 -2.1558 -1.2916 -1.2916 -0.9943 -0.9943 -0.2589 -0.2589 -0.2199 -0.2199 0.0310 0.0310 0.1034 0.1034 1.0138 1.0138 1.0937 1.0937 1.3699 1.3699 1.4160 1.4160 1.4908 1.4908 1.5754 1.5754 1.7140 1.7140 1.9857 1.9857 2.1937 2.1937 2.3139 2.3139 2.5397 2.5397 2.6812 2.6812 2.9775 2.9775 3.0569 3.0569 3.4632 3.4632 3.5037 3.5037 3.6383 3.6383 4.1275 4.1275 4.1547 4.1547 4.2834 4.2834 4.5126 4.5126 4.9541 4.9541 6.2817 6.2817 6.4298 6.4298 7.0402 7.0402 7.1123 7.1123 7.1160 7.1160 7.1730 7.1730 7.9595 7.9595 8.0846 8.0846 8.6156 8.6156 8.6664 8.6664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 5983 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6171 -34.6171 -34.6168 -34.6168 -33.8331 -33.8331 -33.8328 -33.8328 -33.6796 -33.6796 -33.6788 -33.6788 -16.2689 -16.2689 -16.1391 -16.1391 -13.4398 -13.4398 -13.2872 -13.2872 -13.1409 -13.1409 -13.1057 -13.1057 -13.1004 -13.1004 -13.0424 -13.0424 -11.9993 -11.9993 -11.9866 -11.9866 -2.5888 -2.5888 -2.1519 -2.1519 -1.3179 -1.3179 -1.0244 -1.0244 -0.5723 -0.5723 -0.5040 -0.5040 -0.2636 -0.2636 -0.1136 -0.1136 0.5678 0.5678 0.6802 0.6802 1.2350 1.2350 1.5018 1.5018 1.5826 1.5826 1.7012 1.7012 1.7858 1.7858 2.0477 2.0477 2.1503 2.1503 2.2425 2.2425 2.4175 2.4175 2.5584 2.5584 2.9677 2.9677 3.0277 3.0277 3.1813 3.1813 3.2638 3.2638 3.4992 3.4992 4.4361 4.4361 4.4791 4.4791 4.5133 4.5133 4.7827 4.7827 4.8919 4.8919 6.3150 6.3150 6.4077 6.4077 7.2729 7.2729 7.3199 7.3199 7.3392 7.3392 7.3789 7.3789 7.9763 7.9763 8.1428 8.1428 9.5043 9.5043 9.5393 9.5393 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.7543 ( 5944 PWs) bands (ev): -60.2560 -60.2560 -60.2559 -60.2559 -34.6183 -34.6183 -34.6180 -34.6180 -33.8345 -33.8345 -33.8342 -33.8342 -33.6794 -33.6794 -33.6787 -33.6787 -16.2286 -16.2286 -16.1025 -16.1025 -13.4974 -13.4974 -13.3465 -13.3465 -13.1352 -13.1352 -13.1007 -13.1007 -13.0928 -13.0928 -13.0402 -13.0402 -11.9268 -11.9268 -11.9248 -11.9248 -2.5713 -2.5713 -2.1477 -2.1477 -1.3283 -1.3283 -1.0375 -1.0375 -0.7060 -0.7060 -0.6284 -0.6284 -0.3910 -0.3910 -0.2299 -0.2299 0.2402 0.2402 0.3456 0.3456 1.3110 1.3110 1.6258 1.6258 1.6833 1.6833 1.6932 1.6932 1.8161 1.8161 2.0246 2.0246 2.2791 2.2791 2.3207 2.3207 2.4168 2.4168 2.6031 2.6031 2.8688 2.8688 2.9108 2.9108 3.0584 3.0584 3.0690 3.0690 3.4074 3.4074 4.5161 4.5161 4.5948 4.5948 4.6738 4.6738 4.8997 4.8997 4.9145 4.9145 6.3392 6.3392 6.3954 6.3954 7.3918 7.3918 7.4277 7.4277 7.4527 7.4527 7.4832 7.4832 7.9803 7.9803 8.1644 8.1644 9.9014 9.9014 9.9315 9.9315 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6026 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6136 -34.6136 -34.6136 -34.6136 -33.8287 -33.8287 -33.8287 -33.8287 -33.6796 -33.6796 -33.6796 -33.6796 -16.2950 -16.2950 -16.2950 -16.2950 -13.2693 -13.2693 -13.2693 -13.2693 -13.1210 -13.1210 -13.1210 -13.1210 -13.0802 -13.0802 -13.0802 -13.0802 -12.1701 -12.1701 -12.1701 -12.1701 -2.3377 -2.3377 -2.3377 -2.3377 -0.9286 -0.9286 -0.9286 -0.9286 -0.0458 -0.0458 -0.0458 -0.0458 0.0786 0.0786 0.0786 0.0786 1.1206 1.1206 1.1206 1.1206 1.2173 1.2173 1.2173 1.2173 1.8350 1.8350 1.8350 1.8350 2.0319 2.0319 2.0319 2.0319 2.2300 2.2300 2.2300 2.2300 2.3860 2.3860 2.3860 2.3860 3.0181 3.0181 3.0181 3.0181 3.5727 3.5727 3.5727 3.5727 3.7536 3.7536 3.7536 3.7536 3.9895 3.9895 3.9895 3.9895 4.6864 4.6864 4.6864 4.6864 6.3152 6.3152 6.3152 6.3152 6.9331 6.9331 6.9331 6.9331 7.0379 7.0379 7.0379 7.0379 7.9558 7.9558 7.9558 7.9558 8.4538 8.4538 8.4538 8.4538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 5988 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6147 -34.6147 -34.6147 -34.6147 -33.8301 -33.8301 -33.8301 -33.8301 -33.6795 -33.6795 -33.6795 -33.6795 -16.2607 -16.2607 -16.2607 -16.2607 -13.2791 -13.2791 -13.2790 -13.2790 -13.1521 -13.1521 -13.1521 -13.1521 -13.0804 -13.0804 -13.0801 -13.0801 -12.1125 -12.1125 -12.1124 -12.1124 -2.3301 -2.3301 -2.3301 -2.3301 -0.9427 -0.9427 -0.9424 -0.9424 -0.1568 -0.1568 -0.1557 -0.1557 -0.0811 -0.0811 -0.0796 -0.0796 1.2188 1.2188 1.2231 1.2231 1.3316 1.3316 1.3350 1.3350 1.4929 1.4929 1.4935 1.4935 1.8868 1.8868 1.8887 1.8887 2.0340 2.0340 2.0379 2.0379 2.3754 2.3754 2.3790 2.3790 3.0047 3.0047 3.0057 3.0057 3.5690 3.5690 3.5692 3.5692 3.9549 3.9549 3.9551 3.9551 4.0400 4.0400 4.0401 4.0401 4.7147 4.7147 4.7152 4.7152 6.3229 6.3229 6.3229 6.3229 7.0346 7.0346 7.0355 7.0355 7.1447 7.1447 7.1457 7.1457 8.1441 8.1441 8.1443 8.1443 8.8076 8.8076 8.8077 8.8077 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 5982 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6170 -34.6170 -34.6170 -34.6170 -33.8329 -33.8329 -33.8329 -33.8329 -33.6792 -33.6792 -33.6792 -33.6792 -16.1882 -16.1882 -16.1882 -16.1882 -13.3526 -13.3526 -13.3525 -13.3525 -13.1740 -13.1740 -13.1739 -13.1739 -13.0721 -13.0721 -13.0718 -13.0718 -11.9907 -11.9907 -11.9906 -11.9906 -2.3121 -2.3121 -2.3121 -2.3121 -0.9642 -0.9642 -0.9638 -0.9638 -0.4497 -0.4497 -0.4496 -0.4496 -0.2515 -0.2515 -0.2512 -0.2512 0.7364 0.7364 0.7365 0.7365 1.2826 1.2826 1.2867 1.2867 1.4807 1.4807 1.4832 1.4832 1.6700 1.6700 1.6730 1.6730 2.1865 2.1865 2.1930 2.1930 2.3499 2.3499 2.3560 2.3560 2.9835 2.9835 2.9835 2.9835 3.3807 3.3807 3.3817 3.3817 4.0184 4.0184 4.0187 4.0187 4.3226 4.3226 4.3226 4.3226 4.8327 4.8327 4.8330 4.8330 6.3507 6.3507 6.3507 6.3507 7.2580 7.2580 7.2590 7.2590 7.3581 7.3581 7.3592 7.3592 8.2309 8.2309 8.2311 8.2311 9.6575 9.6575 9.6576 9.6576 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.0000-0.5000-0.7543 ( 5972 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6181 -34.6181 -34.6181 -34.6181 -33.8344 -33.8344 -33.8344 -33.8344 -33.6791 -33.6791 -33.6791 -33.6791 -16.1498 -16.1498 -16.1498 -16.1498 -13.4066 -13.4066 -13.4066 -13.4066 -13.1709 -13.1709 -13.1709 -13.1709 -13.0671 -13.0671 -13.0671 -13.0671 -11.9265 -11.9265 -11.9265 -11.9265 -2.3018 -2.3018 -2.3018 -2.3018 -0.9736 -0.9736 -0.9736 -0.9736 -0.5778 -0.5778 -0.5778 -0.5778 -0.3473 -0.3473 -0.3473 -0.3473 0.4311 0.4311 0.4311 0.4311 1.2110 1.2110 1.2110 1.2110 1.5164 1.5164 1.5164 1.5164 1.6437 1.6437 1.6437 1.6437 2.3060 2.3060 2.3060 2.3060 2.4883 2.4883 2.4883 2.4883 2.9577 2.9577 2.9577 2.9577 3.1693 3.1693 3.1693 3.1693 3.9908 3.9908 3.9908 3.9908 4.4705 4.4705 4.4705 4.4705 4.9104 4.9104 4.9104 4.9104 6.3709 6.3709 6.3709 6.3709 7.3788 7.3788 7.3788 7.3788 7.4663 7.4663 7.4663 7.4663 8.2506 8.2506 8.2506 8.2506 10.0538 10.0538 10.0538 10.0538 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 6008 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6137 -34.6137 -34.6135 -34.6135 -33.8288 -33.8288 -33.8285 -33.8285 -33.6799 -33.6799 -33.6793 -33.6793 -16.3441 -16.3441 -16.2434 -16.2434 -13.3438 -13.3438 -13.2180 -13.2180 -13.1168 -13.1168 -13.1097 -13.1097 -13.1025 -13.1025 -13.0517 -13.0517 -12.1730 -12.1730 -12.1676 -12.1676 -2.4840 -2.4840 -2.1184 -2.1184 -1.1490 -1.1490 -0.8626 -0.8626 -0.1966 -0.1966 0.0866 0.0866 0.0997 0.0997 0.2272 0.2272 0.9967 0.9967 1.0489 1.0489 1.2763 1.2763 1.3323 1.3323 1.4679 1.4679 1.9185 1.9185 2.0933 2.0933 2.1329 2.1329 2.2306 2.2306 2.2358 2.2358 2.6132 2.6132 2.7078 2.7078 2.7896 2.7896 2.8361 2.8361 3.4180 3.4180 3.7108 3.7108 3.7267 3.7267 3.8040 3.8040 3.9769 3.9769 4.0285 4.0285 4.2967 4.2967 4.9449 4.9449 6.2243 6.2243 6.3824 6.3824 6.8902 6.8902 6.9559 6.9559 7.0074 7.0074 7.0637 7.0637 8.1163 8.1163 8.1906 8.1906 8.2686 8.2686 8.3323 8.3323 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 5996 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6148 -34.6148 -34.6146 -34.6146 -33.8302 -33.8302 -33.8300 -33.8300 -33.6797 -33.6797 -33.6792 -33.6792 -16.3087 -16.3087 -16.2102 -16.2102 -13.3560 -13.3560 -13.2090 -13.2090 -13.1622 -13.1622 -13.1468 -13.1468 -13.0995 -13.0995 -13.0509 -13.0509 -12.1174 -12.1174 -12.1077 -12.1077 -2.4678 -2.4678 -2.1127 -2.1127 -1.1675 -1.1675 -0.8785 -0.8785 -0.3578 -0.3578 -0.0699 -0.0699 -0.0400 -0.0400 0.1380 0.1380 1.0631 1.0631 1.1091 1.1091 1.2729 1.2729 1.4356 1.4356 1.5055 1.5055 1.5669 1.5669 1.7355 1.7355 1.9677 1.9677 2.0594 2.0594 2.2632 2.2632 2.4494 2.4494 2.6572 2.6572 2.7540 2.7540 2.8601 2.8601 3.4873 3.4873 3.6563 3.6563 3.7168 3.7168 3.9732 3.9732 4.1544 4.1544 4.1929 4.1929 4.3939 4.3939 4.8923 4.8923 6.2488 6.2488 6.3833 6.3833 7.0144 7.0144 7.0693 7.0693 7.1004 7.1004 7.1520 7.1520 8.2613 8.2613 8.3446 8.3446 8.6736 8.6736 8.7076 8.7076 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 5982 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6171 -34.6171 -34.6169 -34.6169 -33.8331 -33.8331 -33.8328 -33.8328 -33.6795 -33.6795 -33.6789 -33.6789 -16.2338 -16.2338 -16.1403 -16.1403 -13.4221 -13.4221 -13.2828 -13.2828 -13.1856 -13.1856 -13.1735 -13.1735 -13.0878 -13.0878 -13.0467 -13.0467 -11.9951 -11.9951 -11.9865 -11.9865 -2.4319 -2.4319 -2.0964 -2.0964 -1.2000 -1.2000 -0.9024 -0.9024 -0.6337 -0.6337 -0.3241 -0.3241 -0.2975 -0.2975 -0.0542 -0.0542 0.6032 0.6032 0.6978 0.6978 1.2107 1.2107 1.4794 1.4794 1.4942 1.4942 1.5501 1.5501 1.6718 1.6718 1.8627 1.8627 2.0152 2.0152 2.2143 2.2143 2.3293 2.3293 2.6303 2.6303 2.7314 2.7314 2.9297 2.9297 3.3569 3.3569 3.4222 3.4222 3.6472 3.6472 4.2559 4.2559 4.4312 4.4312 4.4702 4.4702 4.6404 4.6404 4.8083 4.8083 6.3072 6.3072 6.3890 6.3890 7.2621 7.2621 7.2953 7.2953 7.3092 7.3092 7.3447 7.3447 8.2663 8.2663 8.3795 8.3795 9.5909 9.5909 9.6148 9.6148 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2500-0.7543 ( 5982 PWs) bands (ev): -60.2560 -60.2560 -60.2559 -60.2559 -34.6182 -34.6182 -34.6180 -34.6180 -33.8345 -33.8345 -33.8343 -33.8343 -33.6793 -33.6793 -33.6788 -33.6788 -16.1942 -16.1942 -16.1034 -16.1034 -13.4719 -13.4719 -13.3425 -13.3425 -13.1773 -13.1773 -13.1728 -13.1728 -13.0817 -13.0817 -13.0446 -13.0446 -11.9273 -11.9273 -11.9261 -11.9261 -2.4120 -2.4120 -2.0857 -2.0857 -1.2158 -1.2158 -0.9111 -0.9111 -0.7586 -0.7586 -0.4356 -0.4356 -0.4183 -0.4183 -0.1495 -0.1495 0.2702 0.2702 0.3715 0.3715 1.3128 1.3128 1.4515 1.4515 1.5663 1.5663 1.5741 1.5741 1.6636 1.6636 1.7581 1.7581 1.9865 1.9865 2.2224 2.2224 2.4472 2.4472 2.6687 2.6687 2.9981 2.9981 3.0049 3.0049 3.0577 3.0577 3.1309 3.1309 3.5857 3.5857 4.3767 4.3767 4.5223 4.5223 4.5823 4.5823 4.7732 4.7732 4.8064 4.8064 6.3437 6.3437 6.3929 6.3929 7.3854 7.3854 7.4112 7.4112 7.4205 7.4205 7.4487 7.4487 8.2699 8.2699 8.3960 8.3960 9.9962 9.9962 10.0194 10.0194 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5978 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6136 -34.6136 -34.6136 -34.6136 -33.8287 -33.8287 -33.8287 -33.8287 -33.6796 -33.6796 -33.6796 -33.6796 -16.2761 -16.2761 -16.2761 -16.2761 -13.3372 -13.3372 -13.3339 -13.3339 -13.1101 -13.1101 -13.1047 -13.1047 -13.0789 -13.0789 -13.0717 -13.0717 -12.1604 -12.1604 -12.1595 -12.1595 -2.2229 -2.2229 -2.2154 -2.2154 -0.8249 -0.8249 -0.8152 -0.8152 -0.1824 -0.1824 -0.1590 -0.1590 0.1621 0.1621 0.2018 0.2018 1.1278 1.1278 1.1455 1.1455 1.1922 1.1922 1.2304 1.2304 1.8279 1.8279 1.8666 1.8666 1.9422 1.9422 2.0178 2.0178 2.2401 2.2401 2.2482 2.2482 2.3808 2.3808 2.5140 2.5140 2.6825 2.6825 2.7474 2.7474 3.4502 3.4502 3.5877 3.5877 3.6662 3.6662 3.7106 3.7106 3.9739 3.9739 4.0077 4.0077 4.6236 4.6236 4.7174 4.7174 6.2205 6.2205 6.2530 6.2530 6.8613 6.8613 6.8852 6.8852 7.0393 7.0393 7.0483 7.0483 8.1574 8.1574 8.2048 8.2048 8.5283 8.5283 8.5824 8.5824 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 5996 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6147 -34.6147 -34.6147 -34.6147 -33.8301 -33.8301 -33.8301 -33.8301 -33.6795 -33.6795 -33.6795 -33.6795 -16.2426 -16.2426 -16.2413 -16.2413 -13.3289 -13.3289 -13.3249 -13.3249 -13.1629 -13.1629 -13.1502 -13.1502 -13.0788 -13.0788 -13.0686 -13.0686 -12.1055 -12.1055 -12.1046 -12.1046 -2.2277 -2.2277 -2.1857 -2.1857 -0.8443 -0.8443 -0.8338 -0.8338 -0.2981 -0.2981 -0.2662 -0.2662 0.0553 0.0553 0.1137 0.1137 1.1217 1.1217 1.1950 1.1950 1.2671 1.2671 1.3118 1.3118 1.5396 1.5396 1.5460 1.5460 1.8004 1.8004 1.8972 1.8972 2.0091 2.0091 2.0420 2.0420 2.3214 2.3214 2.4587 2.4587 2.6506 2.6506 2.8064 2.8064 3.5973 3.5973 3.6627 3.6627 3.7386 3.7386 3.7802 3.7802 4.1401 4.1401 4.1626 4.1626 4.5967 4.5967 4.7059 4.7059 6.2466 6.2466 6.2767 6.2767 6.9863 6.9863 7.0087 7.0087 7.1194 7.1194 7.1332 7.1332 8.4532 8.4532 8.4882 8.4882 8.7926 8.7926 8.8333 8.8333 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 5986 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6170 -34.6170 -34.6170 -34.6170 -33.8330 -33.8330 -33.8330 -33.8330 -33.6792 -33.6792 -33.6792 -33.6792 -16.1706 -16.1706 -16.1692 -16.1692 -13.3522 -13.3522 -13.3430 -13.3430 -13.2352 -13.2352 -13.2171 -13.2171 -13.0711 -13.0711 -13.0617 -13.0617 -11.9893 -11.9893 -11.9887 -11.9887 -2.1984 -2.1984 -2.1558 -2.1558 -0.8862 -0.8862 -0.8760 -0.8760 -0.5017 -0.5017 -0.4709 -0.4709 -0.1269 -0.1269 -0.0540 -0.0540 0.7270 0.7270 0.7377 0.7377 1.1662 1.1662 1.2351 1.2351 1.3350 1.3350 1.3990 1.3990 1.6024 1.6024 1.6672 1.6672 1.9726 1.9726 2.0591 2.0591 2.3574 2.3574 2.5375 2.5375 2.7151 2.7151 2.8870 2.8870 3.5023 3.5023 3.5251 3.5251 3.9023 3.9023 3.9517 3.9517 4.3278 4.3278 4.4600 4.4600 4.5861 4.5861 4.7509 4.7509 6.3108 6.3108 6.3329 6.3329 7.2388 7.2388 7.2543 7.2543 7.3139 7.3139 7.3243 7.3243 8.5190 8.5190 8.5299 8.5299 9.7045 9.7045 9.7092 9.7092 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 = 0.2500-0.5000-0.7543 ( 5992 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6182 -34.6182 -34.6182 -34.6182 -33.8344 -33.8344 -33.8344 -33.8344 -33.6791 -33.6791 -33.6791 -33.6791 -16.1318 -16.1318 -16.1318 -16.1318 -13.3937 -13.3937 -13.3867 -13.3867 -13.2389 -13.2389 -13.2242 -13.2242 -13.0668 -13.0668 -13.0583 -13.0583 -11.9280 -11.9280 -11.9276 -11.9276 -2.1621 -2.1621 -2.1576 -2.1576 -0.9213 -0.9213 -0.9043 -0.9043 -0.5801 -0.5801 -0.5639 -0.5639 -0.2125 -0.2125 -0.1495 -0.1495 0.4201 0.4201 0.4370 0.4370 1.0988 1.0988 1.1581 1.1581 1.2631 1.2631 1.4134 1.4134 1.6028 1.6028 1.6477 1.6477 1.9236 1.9236 2.0377 2.0377 2.5043 2.5043 2.6353 2.6353 3.0130 3.0130 3.0252 3.0252 3.2259 3.2259 3.2391 3.2391 3.9499 3.9499 3.9985 3.9985 4.3887 4.3887 4.5526 4.5526 4.6406 4.6406 4.8154 4.8154 6.3491 6.3491 6.3658 6.3658 7.3680 7.3680 7.3790 7.3790 7.4232 7.4232 7.4285 7.4285 8.5298 8.5298 8.5431 8.5431 10.1163 10.1163 10.1189 10.1189 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 ( 5964 PWs) bands (ev): -60.2562 -60.2562 -60.2562 -60.2562 -34.6136 -34.6136 -34.6136 -34.6136 -33.8287 -33.8287 -33.8287 -33.8287 -33.6796 -33.6796 -33.6796 -33.6796 -16.2567 -16.2567 -16.2567 -16.2567 -13.3941 -13.3941 -13.3941 -13.3941 -13.0981 -13.0981 -13.0981 -13.0981 -13.0733 -13.0733 -13.0733 -13.0733 -12.1506 -12.1506 -12.1506 -12.1506 -2.1059 -2.1059 -2.1059 -2.1059 -0.5666 -0.5666 -0.5666 -0.5666 -0.3824 -0.3824 -0.3824 -0.3824 0.2341 0.2341 0.2341 0.2341 1.1711 1.1711 1.1711 1.1711 1.2082 1.2082 1.2082 1.2082 1.8744 1.8744 1.8744 1.8744 2.0765 2.0765 2.0765 2.0765 2.1096 2.1096 2.1096 2.1096 2.3032 2.3032 2.3032 2.3032 2.6031 2.6031 2.6031 2.6031 3.3198 3.3198 3.3198 3.3198 3.6828 3.6828 3.6828 3.6828 4.0317 4.0317 4.0317 4.0317 4.7386 4.7386 4.7386 4.7386 6.1338 6.1338 6.1338 6.1338 6.8114 6.8114 6.8114 6.8114 7.0555 7.0555 7.0555 7.0555 8.2754 8.2754 8.2754 8.2754 8.7476 8.7476 8.7476 8.7476 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.2514 ( 6008 PWs) bands (ev): -60.2561 -60.2561 -60.2561 -60.2561 -34.6148 -34.6148 -34.6148 -34.6148 -33.8301 -33.8301 -33.8301 -33.8301 -33.6795 -33.6795 -33.6795 -33.6795 -16.2237 -16.2237 -16.2219 -16.2219 -13.3755 -13.3755 -13.3751 -13.3751 -13.1594 -13.1594 -13.1544 -13.1544 -13.0705 -13.0705 -13.0701 -13.0701 -12.0984 -12.0984 -12.0983 -12.0983 -2.1201 -2.1201 -2.0589 -2.0589 -0.5892 -0.5892 -0.5607 -0.5607 -0.4805 -0.4805 -0.4798 -0.4798 0.1855 0.1855 0.1861 0.1861 1.0971 1.0971 1.0982 1.0982 1.2725 1.2725 1.2794 1.2794 1.5466 1.5466 1.6337 1.6337 1.7329 1.7329 1.7341 1.7341 2.0878 2.0878 2.0880 2.0880 2.1895 2.1895 2.2757 2.2757 2.5537 2.5537 2.6542 2.6542 3.5105 3.5105 3.5110 3.5110 3.7225 3.7225 3.7434 3.7434 4.2087 4.2087 4.2089 4.2089 4.6658 4.6658 4.6934 4.6934 6.1805 6.1805 6.1807 6.1807 6.9476 6.9476 6.9512 6.9512 7.1170 7.1170 7.1284 7.1284 8.7310 8.7310 8.7311 8.7311 8.8453 8.8453 8.8455 8.8455 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.5028 ( 6036 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6170 -34.6170 -34.6170 -34.6170 -33.8330 -33.8330 -33.8330 -33.8330 -33.6793 -33.6793 -33.6792 -33.6792 -16.1522 -16.1522 -16.1503 -16.1503 -13.3398 -13.3398 -13.3394 -13.3394 -13.2810 -13.2810 -13.2759 -13.2759 -13.0639 -13.0639 -13.0635 -13.0635 -11.9877 -11.9877 -11.9876 -11.9876 -2.0812 -2.0812 -2.0192 -2.0192 -0.6799 -0.6799 -0.6791 -0.6791 -0.5907 -0.5907 -0.5635 -0.5635 0.0808 0.0808 0.0812 0.0812 0.7506 0.7506 0.7508 0.7508 1.0514 1.0514 1.1269 1.1269 1.2334 1.2334 1.2334 1.2334 1.4028 1.4028 1.4723 1.4723 1.9389 1.9389 1.9394 1.9394 2.4170 2.4170 2.5906 2.5906 2.6776 2.6776 2.7705 2.7705 3.6219 3.6219 3.6298 3.6298 3.7706 3.7706 3.7710 3.7710 4.4954 4.4954 4.4957 4.4957 4.5396 4.5396 4.5702 4.5702 6.2812 6.2812 6.2814 6.2814 7.2226 7.2226 7.2228 7.2228 7.2908 7.2908 7.3056 7.3056 8.7609 8.7609 8.7611 8.7611 9.7761 9.7761 9.7762 9.7762 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 =-0.5000-0.5000-0.7543 ( 5960 PWs) bands (ev): -60.2560 -60.2560 -60.2560 -60.2560 -34.6182 -34.6182 -34.6182 -34.6182 -33.8344 -33.8344 -33.8344 -33.8344 -33.6791 -33.6791 -33.6791 -33.6791 -16.1134 -16.1134 -16.1134 -16.1134 -13.3422 -13.3422 -13.3422 -13.3422 -13.3214 -13.3214 -13.3214 -13.3214 -13.0604 -13.0604 -13.0604 -13.0604 -11.9291 -11.9291 -11.9291 -11.9291 -2.0270 -2.0270 -2.0270 -2.0270 -0.7827 -0.7827 -0.7827 -0.7827 -0.5735 -0.5735 -0.5735 -0.5735 0.0255 0.0255 0.0255 0.0255 0.4675 0.4675 0.4675 0.4675 0.9246 0.9246 0.9246 0.9246 1.1668 1.1668 1.1668 1.1668 1.4156 1.4156 1.4156 1.4156 1.8843 1.8843 1.8843 1.8843 2.5894 2.5894 2.5894 2.5894 3.0780 3.0780 3.0780 3.0780 3.3325 3.3325 3.3325 3.3325 3.8776 3.8776 3.8776 3.8776 4.4867 4.4867 4.4867 4.4867 4.6188 4.6188 4.6188 4.6188 6.3352 6.3352 6.3352 6.3352 7.3596 7.3596 7.3596 7.3596 7.4026 7.4026 7.4026 7.4026 8.7684 8.7684 8.7684 8.7684 10.1989 10.1989 10.1989 10.1989 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 5.8193 ev ! total energy = -643.81995962 Ry Harris-Foulkes estimate = -643.81995962 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.30223000 Ry hartree contribution = 198.33772246 Ry xc contribution = -124.72148501 Ry ewald contribution = -409.13396707 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 18 iterations Writing output data file VPO5.save init_run : 3.15s CPU 3.39s WALL ( 1 calls) electrons : 156.65s CPU 163.24s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.36s WALL ( 1 calls) potinit : 0.12s CPU 0.12s WALL ( 1 calls) Called by electrons: c_bands : 130.86s CPU 132.31s WALL ( 18 calls) sum_band : 21.44s CPU 23.87s WALL ( 18 calls) v_of_rho : 0.27s CPU 0.26s WALL ( 19 calls) v_h : 0.04s CPU 0.02s WALL ( 19 calls) v_xc : 0.23s CPU 0.24s WALL ( 19 calls) newd : 3.98s CPU 6.79s WALL ( 19 calls) mix_rho : 0.16s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.39s CPU 0.38s WALL ( 888 calls) cegterg : 126.34s CPU 127.68s WALL ( 432 calls) Called by sum_band: sum_band:bec : 2.59s CPU 2.63s WALL ( 432 calls) addusdens : 3.20s CPU 5.42s WALL ( 18 calls) Called by *egterg: h_psi : 71.56s CPU 72.51s WALL ( 1579 calls) s_psi : 7.51s CPU 7.54s WALL ( 1579 calls) g_psi : 0.18s CPU 0.18s WALL ( 1123 calls) cdiaghg : 31.78s CPU 32.29s WALL ( 1555 calls) cegterg:over : 6.21s CPU 6.14s WALL ( 1123 calls) cegterg:upda : 4.59s CPU 4.53s WALL ( 1123 calls) cegterg:last : 2.05s CPU 2.12s WALL ( 452 calls) cdiaghg:chol : 1.83s CPU 1.99s WALL ( 1555 calls) cdiaghg:inve : 1.43s CPU 1.50s WALL ( 1555 calls) cdiaghg:para : 2.59s CPU 2.63s WALL ( 3110 calls) Called by h_psi: h_psi:vloc : 54.32s CPU 55.20s WALL ( 1579 calls) h_psi:vnl : 16.91s CPU 16.96s WALL ( 1579 calls) add_vuspsi : 8.50s CPU 8.62s WALL ( 1579 calls) General routines calbec : 11.50s CPU 11.38s WALL ( 2011 calls) fft : 0.58s CPU 0.58s WALL ( 573 calls) ffts : 0.02s CPU 0.03s WALL ( 148 calls) fftw : 56.85s CPU 57.67s WALL ( 655832 calls) interpolate : 0.16s CPU 0.17s WALL ( 148 calls) Parallel routines fft_scatter : 23.42s CPU 23.81s WALL ( 656553 calls) PWSCF : 2m44.75s CPU 2m53.13s WALL This run was terminated on: 21: 1:41 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=