Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8: 0:43 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 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 32 27 7 2340 1795 253 Max 35 28 8 2346 1818 264 Sum 2335 1945 517 168619 130073 18521 bravais-lattice index = 14 lattice parameter (alat) = 11.8750 a.u. unit-cell volume = 2720.4429 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 108.00 number of Kohn-Sham states= 130 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 238.0000 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)= 11.875038 celldm(2)= 1.000000 celldm(3)= 1.875875 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.875875 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.533084 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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 Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 Zr 4.00 91.22400 Zr( 1.00) Cl 7.00 35.45300 Cl( 1.00) Fe 8.00 55.84500 Fe( 1.00) 12 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 [0,1,0] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9379376 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 5) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9379376 ) isym = 6 180 deg rotation - cryst. axis [2,1,0] cryst. s( 6) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.9379376 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9379376 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(11) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(11) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9379376 ) isym = 12 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(12) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(12) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.9379376 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 -6 -5 180 deg rotation - cart. axis [0,1,0] 3C2' 5 6 -2 180 deg rotation - cryst. axis [1,-1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 -12 -11 inv. 180 deg rotation - cart. axis [0,1,0] 3s_v 11 12 -8 inv. 180 deg rotation - cryst. axis [1,-1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.1776948), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1776948), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1776948), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1776948), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.1776948), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.1250000 k( 9) = ( -0.2500000 -0.2500000 0.3333333), wk = 0.1250000 Dense grid: 168619 G-vectors FFT dimensions: ( 60, 60, 120) Smooth grid: 130073 G-vectors FFT dimensions: ( 54, 54, 108) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.92 Mb ( 462, 130) NL pseudopotentials 1.79 Mb ( 231, 508) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2342) G-vector shells 0.01 Mb ( 1167) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.67 Mb ( 462, 520) Each subspace H/S matrix 0.11 Mb ( 86, 86) Each matrix 2.02 Mb ( 508, 2, 130) Arrays for rho mixing 0.88 Mb ( 7200, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 107.99452, renormalised to 108.00000 Starting wfc are 168 randomized atomic wfcs total cpu time spent up to now is 5.8 secs per-process dynamical memory: 62.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.43E-04, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs total energy = -558.45064956 Ry Harris-Foulkes estimate = -558.78293505 Ry estimated scf accuracy < 0.63795624 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 3.9 total cpu time spent up to now is 26.6 secs total energy = -557.75299634 Ry Harris-Foulkes estimate = -558.91125130 Ry estimated scf accuracy < 4.15253620 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 3.0 total cpu time spent up to now is 34.2 secs total energy = -558.24474344 Ry Harris-Foulkes estimate = -559.03847666 Ry estimated scf accuracy < 4.61932926 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.91E-04, avg # of iterations = 2.0 total cpu time spent up to now is 40.0 secs total energy = -558.64437777 Ry Harris-Foulkes estimate = -558.69372750 Ry estimated scf accuracy < 0.18880470 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-04, avg # of iterations = 2.9 total cpu time spent up to now is 46.1 secs total energy = -558.64967127 Ry Harris-Foulkes estimate = -558.66375908 Ry estimated scf accuracy < 0.06780656 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-05, avg # of iterations = 3.3 total cpu time spent up to now is 52.2 secs total energy = -558.65347616 Ry Harris-Foulkes estimate = -558.65559778 Ry estimated scf accuracy < 0.01420994 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-05, avg # of iterations = 2.7 total cpu time spent up to now is 58.1 secs total energy = -558.65358997 Ry Harris-Foulkes estimate = -558.65433300 Ry estimated scf accuracy < 0.00395288 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-06, avg # of iterations = 4.6 total cpu time spent up to now is 65.1 secs total energy = -558.65408047 Ry Harris-Foulkes estimate = -558.65410512 Ry estimated scf accuracy < 0.00009269 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.58E-08, avg # of iterations = 3.8 total cpu time spent up to now is 73.1 secs total energy = -558.65411458 Ry Harris-Foulkes estimate = -558.65411765 Ry estimated scf accuracy < 0.00001148 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-08, avg # of iterations = 2.0 total cpu time spent up to now is 79.7 secs total energy = -558.65411545 Ry Harris-Foulkes estimate = -558.65411625 Ry estimated scf accuracy < 0.00000280 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.59E-09, avg # of iterations = 2.1 total cpu time spent up to now is 85.4 secs total energy = -558.65411562 Ry Harris-Foulkes estimate = -558.65411581 Ry estimated scf accuracy < 0.00000097 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.99E-10, avg # of iterations = 2.0 total cpu time spent up to now is 91.0 secs total energy = -558.65411572 Ry Harris-Foulkes estimate = -558.65411573 Ry estimated scf accuracy < 0.00000003 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-11, avg # of iterations = 4.4 total cpu time spent up to now is 100.7 secs total energy = -558.65411574 Ry Harris-Foulkes estimate = -558.65411575 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.48E-11, avg # of iterations = 2.0 total cpu time spent up to now is 106.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16305 PWs) bands (ev): -12.4064 -12.4064 -12.2591 -12.2591 -11.7888 -11.7888 -11.6796 -11.6796 -11.6769 -11.6769 -11.6633 -11.6633 -11.6608 -11.6608 -11.6043 -11.6043 -11.5242 -11.5242 -11.5137 -11.5137 -11.5091 -11.5091 -11.4979 -11.4979 -2.0227 -2.0227 -1.8032 -1.8032 -1.6711 -1.6711 -1.3872 -1.3872 -1.3495 -1.3495 -1.2703 -1.2703 -1.2309 -1.2309 -1.0751 -1.0751 -0.8485 -0.8485 -0.8427 -0.8427 -0.8351 -0.8351 -0.8319 -0.8319 -0.7412 -0.7412 -0.7407 -0.7407 -0.6799 -0.6799 -0.5858 -0.5858 -0.5691 -0.5691 -0.5050 -0.5050 -0.1087 -0.1087 -0.0102 -0.0102 0.1393 0.1393 0.1471 0.1471 0.1862 0.1862 0.1864 0.1864 0.2146 0.2146 0.5241 0.5241 0.7346 0.7346 0.9063 0.9063 0.9333 0.9333 1.0934 1.0934 1.1146 1.1146 1.1541 1.1541 1.2236 1.2236 1.2479 1.2479 1.3459 1.3459 1.4267 1.4267 3.3825 3.3825 3.4058 3.4058 3.4157 3.4157 3.4563 3.4563 3.4978 3.4978 3.5179 3.5179 4.3134 4.3134 4.3277 4.3277 4.4515 4.4515 4.4636 4.4636 4.9081 4.9081 4.9884 4.9884 5.2633 5.2633 5.3125 5.3125 5.3523 5.3523 5.4013 5.4013 7.7433 7.7437 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1777 ( 16262 PWs) bands (ev): -12.3764 -12.3764 -12.3047 -12.3047 -11.7339 -11.7339 -11.6759 -11.6759 -11.6732 -11.6732 -11.6677 -11.6677 -11.6651 -11.6651 -11.6434 -11.6434 -11.5202 -11.5202 -11.5127 -11.5127 -11.5095 -11.5095 -11.5016 -11.5016 -1.9551 -1.9551 -1.8472 -1.8472 -1.5818 -1.5818 -1.3507 -1.3507 -1.3105 -1.3105 -1.3026 -1.3026 -1.2884 -1.2884 -1.2456 -1.2456 -0.9276 -0.9276 -0.9229 -0.9229 -0.9017 -0.9017 -0.8938 -0.8938 -0.6443 -0.6443 -0.6268 -0.6268 -0.6248 -0.6248 -0.5519 -0.5519 -0.5515 -0.5515 -0.5388 -0.5388 -0.0958 -0.0958 -0.0347 -0.0347 0.1274 0.1274 0.1326 0.1326 0.1614 0.1614 0.1621 0.1621 0.5463 0.5463 0.5694 0.5694 0.7150 0.7150 0.9541 0.9541 0.9815 0.9815 1.0463 1.0463 1.0709 1.0709 1.1165 1.1165 1.1864 1.1864 1.2676 1.2676 1.2762 1.2762 1.3261 1.3261 3.3928 3.3928 3.4039 3.4039 3.4263 3.4263 3.4466 3.4466 3.5023 3.5023 3.5126 3.5126 4.3441 4.3441 4.3577 4.3577 4.4128 4.4128 4.4253 4.4253 4.9332 4.9332 4.9726 4.9726 5.2876 5.2876 5.3318 5.3318 5.3369 5.3369 5.3810 5.3810 7.7720 7.7763 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 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 16249 PWs) bands (ev): -12.3027 -12.3027 -12.1695 -12.1695 -11.7874 -11.7874 -11.7414 -11.7414 -11.7108 -11.7108 -11.6840 -11.6840 -11.6439 -11.6439 -11.5848 -11.5848 -11.5751 -11.5751 -11.5646 -11.5646 -11.5461 -11.5461 -11.5154 -11.5154 -1.9565 -1.9565 -1.8956 -1.8956 -1.6306 -1.6306 -1.3218 -1.3218 -1.2769 -1.2769 -1.2350 -1.2350 -1.2049 -1.2049 -1.1507 -1.1507 -1.0748 -1.0748 -0.9831 -0.9831 -0.9423 -0.9423 -0.8429 -0.8429 -0.8216 -0.8216 -0.6911 -0.6911 -0.4872 -0.4872 -0.4059 -0.4059 -0.3824 -0.3824 -0.3123 -0.3123 -0.0109 -0.0109 0.1306 0.1306 0.1444 0.1444 0.2830 0.2830 0.3399 0.3399 0.3799 0.3799 0.4542 0.4542 0.5635 0.5635 0.6568 0.6568 0.6823 0.6823 0.7209 0.7209 0.8963 0.8963 0.9072 0.9072 1.0043 1.0043 1.0533 1.0533 1.1317 1.1317 1.2351 1.2351 1.3801 1.3801 3.3796 3.3796 3.3909 3.3909 3.4296 3.4296 3.4500 3.4500 3.5049 3.5049 3.5254 3.5254 4.3309 4.3309 4.3555 4.3555 4.3816 4.3816 4.4132 4.4132 5.0132 5.0132 5.0792 5.0792 5.2308 5.2308 5.2765 5.2765 5.3076 5.3076 5.3559 5.3559 7.6308 7.6309 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 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 0.0000 0.0000 k = 0.0000 0.2887 0.1777 ( 16260 PWs) bands (ev): -12.2757 -12.2757 -12.2111 -12.2111 -11.7485 -11.7485 -11.7365 -11.7365 -11.7226 -11.7226 -11.6893 -11.6893 -11.6283 -11.6283 -11.5985 -11.5985 -11.5863 -11.5863 -11.5759 -11.5759 -11.5339 -11.5339 -11.5193 -11.5193 -1.9340 -1.9340 -1.9044 -1.9044 -1.5517 -1.5517 -1.3430 -1.3430 -1.3099 -1.3099 -1.2751 -1.2751 -1.2053 -1.2053 -1.1808 -1.1808 -1.0883 -1.0883 -1.0411 -1.0411 -0.8969 -0.8969 -0.8736 -0.8736 -0.8010 -0.8010 -0.6972 -0.6972 -0.4815 -0.4815 -0.4281 -0.4281 -0.3230 -0.3230 -0.2982 -0.2982 -0.0051 -0.0051 0.0885 0.0885 0.1973 0.1973 0.2746 0.2746 0.3360 0.3360 0.3765 0.3765 0.5281 0.5281 0.6047 0.6047 0.6485 0.6485 0.6667 0.6667 0.7291 0.7291 0.8262 0.8262 0.9563 0.9563 1.0315 1.0315 1.0714 1.0714 1.1568 1.1568 1.1885 1.1885 1.2839 1.2839 3.3838 3.3838 3.4003 3.4003 3.4324 3.4324 3.4451 3.4451 3.5052 3.5052 3.5203 3.5203 4.3310 4.3310 4.3499 4.3499 4.3841 4.3841 4.4120 4.4120 5.0213 5.0214 5.0728 5.0728 5.2349 5.2349 5.2644 5.2644 5.3197 5.3197 5.3516 5.3516 7.6335 7.6335 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 16242 PWs) bands (ev): -12.0950 -12.0950 -12.0709 -12.0709 -11.8551 -11.8551 -11.8408 -11.8408 -11.7691 -11.7691 -11.7010 -11.7010 -11.6515 -11.6515 -11.6194 -11.6194 -11.6015 -11.6015 -11.5782 -11.5782 -11.5754 -11.5754 -11.5097 -11.5097 -1.9380 -1.9380 -1.9126 -1.9126 -1.4744 -1.4744 -1.3875 -1.3875 -1.3363 -1.3363 -1.3271 -1.3271 -1.2120 -1.2120 -1.1494 -1.1494 -1.0524 -1.0524 -0.9035 -0.9035 -0.8668 -0.8668 -0.7474 -0.7474 -0.7045 -0.7045 -0.5881 -0.5881 -0.3653 -0.3653 -0.3307 -0.3307 -0.3258 -0.3258 -0.1736 -0.1736 -0.1604 -0.1604 -0.0338 -0.0338 0.1148 0.1148 0.1991 0.1991 0.2132 0.2132 0.3218 0.3218 0.3617 0.3617 0.5417 0.5417 0.6403 0.6403 0.7392 0.7392 0.8668 0.8668 0.8924 0.8924 0.8965 0.8965 0.9404 0.9404 1.0883 1.0883 1.1230 1.1230 1.2260 1.2260 1.2371 1.2371 3.3416 3.3416 3.3514 3.3514 3.4234 3.4234 3.4378 3.4378 3.4992 3.4992 3.5180 3.5180 4.3197 4.3197 4.3330 4.3330 4.3564 4.3564 4.4286 4.4286 5.0160 5.0160 5.0545 5.0545 5.2393 5.2393 5.2595 5.2595 5.2941 5.2941 5.3292 5.3292 7.6138 7.6139 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 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 0.0000 0.0000 k = 0.0000-0.5774 0.1777 ( 16254 PWs) bands (ev): -12.0868 -12.0868 -12.0742 -12.0742 -11.8694 -11.8694 -11.8593 -11.8593 -11.7324 -11.7324 -11.6994 -11.6994 -11.6527 -11.6527 -11.6380 -11.6380 -11.5921 -11.5921 -11.5774 -11.5774 -11.5592 -11.5592 -11.5268 -11.5268 -1.9323 -1.9323 -1.9203 -1.9203 -1.5045 -1.5045 -1.4651 -1.4651 -1.3386 -1.3386 -1.2781 -1.2781 -1.1494 -1.1494 -1.0677 -1.0677 -0.9816 -0.9816 -0.9747 -0.9747 -0.8807 -0.8807 -0.8089 -0.8089 -0.6710 -0.6710 -0.6076 -0.6076 -0.3828 -0.3828 -0.3720 -0.3720 -0.2918 -0.2918 -0.2086 -0.2086 -0.1088 -0.1088 -0.0264 -0.0264 0.0796 0.0796 0.1236 0.1236 0.3094 0.3094 0.3396 0.3396 0.3671 0.3671 0.5644 0.5644 0.6589 0.6589 0.7026 0.7026 0.7375 0.7375 0.7965 0.7965 1.0070 1.0070 1.0241 1.0241 1.0753 1.0753 1.1205 1.1205 1.2374 1.2374 1.2391 1.2391 3.3480 3.3480 3.3544 3.3544 3.4250 3.4250 3.4381 3.4381 3.4984 3.4984 3.5129 3.5129 4.3308 4.3308 4.3455 4.3455 4.3645 4.3645 4.4083 4.4083 5.0281 5.0281 5.0459 5.0459 5.1908 5.1908 5.2103 5.2103 5.3454 5.3454 5.3560 5.3560 7.6021 7.6021 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 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 16223 PWs) bands (ev): -12.1290 -12.1290 -12.0360 -12.0360 -11.8677 -11.8677 -11.8304 -11.8304 -11.7476 -11.7476 -11.6839 -11.6839 -11.6574 -11.6574 -11.6320 -11.6320 -11.6236 -11.6236 -11.5991 -11.5991 -11.5456 -11.5456 -11.5159 -11.5159 -1.8223 -1.8223 -1.7953 -1.7953 -1.5225 -1.5225 -1.4755 -1.4755 -1.3164 -1.3164 -1.2861 -1.2861 -1.2625 -1.2625 -1.2429 -1.2429 -1.0823 -1.0823 -0.9549 -0.9549 -0.8817 -0.8817 -0.8019 -0.8019 -0.7628 -0.7628 -0.6471 -0.6471 -0.4791 -0.4791 -0.3791 -0.3791 -0.3146 -0.3146 -0.2623 -0.2623 0.0294 0.0294 0.0502 0.0502 0.1199 0.1199 0.2105 0.2105 0.3768 0.3768 0.4692 0.4692 0.5306 0.5306 0.6730 0.6730 0.6924 0.6924 0.7150 0.7150 0.7473 0.7473 0.8274 0.8274 0.9234 0.9234 0.9453 0.9453 1.0178 1.0178 1.0649 1.0649 1.0990 1.0990 1.1996 1.1996 3.3674 3.3674 3.3825 3.3825 3.4179 3.4179 3.4284 3.4284 3.5015 3.5015 3.5111 3.5111 4.3001 4.3001 4.3308 4.3308 4.3688 4.3688 4.3980 4.3980 5.0254 5.0254 5.0922 5.0922 5.2196 5.2196 5.2415 5.2415 5.3060 5.3060 5.3426 5.3426 7.5975 7.5975 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 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 0.0000 0.0000 k = 0.2500 0.4330 0.1777 ( 16233 PWs) bands (ev): -12.1051 -12.1051 -12.0703 -12.0703 -11.8613 -11.8613 -11.8397 -11.8397 -11.7099 -11.7099 -11.6825 -11.6825 -11.6619 -11.6619 -11.6571 -11.6571 -11.6174 -11.6174 -11.6048 -11.6048 -11.5310 -11.5310 -11.5272 -11.5272 -1.8681 -1.8681 -1.7464 -1.7464 -1.5189 -1.5189 -1.5167 -1.5167 -1.3538 -1.3538 -1.3247 -1.3247 -1.2212 -1.2212 -1.1705 -1.1705 -1.0455 -1.0455 -0.9726 -0.9726 -0.8814 -0.8814 -0.7762 -0.7762 -0.7657 -0.7657 -0.6069 -0.6069 -0.5521 -0.5521 -0.3537 -0.3537 -0.2755 -0.2755 -0.2509 -0.2509 0.0346 0.0346 0.0571 0.0571 0.0774 0.0774 0.1821 0.1821 0.2195 0.2195 0.4920 0.4920 0.5689 0.5689 0.6010 0.6010 0.6739 0.6739 0.7448 0.7448 0.7824 0.7824 0.8363 0.8363 0.9237 0.9237 0.9932 0.9932 1.0143 1.0143 1.1020 1.1020 1.1464 1.1464 1.1593 1.1593 3.3807 3.3807 3.3886 3.3886 3.4165 3.4165 3.4259 3.4259 3.4924 3.4924 3.5043 3.5043 4.2917 4.2917 4.3017 4.3017 4.3993 4.3993 4.4191 4.4191 5.0361 5.0361 5.0836 5.0836 5.1772 5.1772 5.2040 5.2040 5.3353 5.3353 5.3726 5.3726 7.5380 7.5380 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 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 0.0000 0.0000 k =-0.2500-0.4330 0.1777 ( 16233 PWs) bands (ev): -12.1144 -12.1144 -12.0583 -12.0583 -11.8757 -11.8757 -11.8138 -11.8138 -11.7366 -11.7366 -11.6942 -11.6942 -11.6491 -11.6491 -11.6388 -11.6388 -11.6266 -11.6266 -11.5980 -11.5980 -11.5463 -11.5463 -11.5163 -11.5163 -1.8558 -1.8558 -1.7585 -1.7585 -1.4699 -1.4699 -1.4332 -1.4332 -1.4297 -1.4297 -1.3431 -1.3431 -1.2945 -1.2945 -1.2285 -1.2285 -0.9750 -0.9750 -0.9364 -0.9364 -0.8732 -0.8732 -0.8345 -0.8345 -0.7145 -0.7145 -0.6638 -0.6638 -0.5171 -0.5171 -0.3802 -0.3802 -0.3111 -0.3111 -0.2763 -0.2763 0.0449 0.0449 0.0987 0.0987 0.1388 0.1388 0.2122 0.2122 0.2721 0.2721 0.4922 0.4922 0.5136 0.5136 0.6336 0.6336 0.7078 0.7078 0.7526 0.7526 0.7748 0.7748 0.8021 0.8021 0.8969 0.8969 0.9197 0.9197 1.0162 1.0162 1.0727 1.0727 1.1227 1.1227 1.2248 1.2248 3.3734 3.3734 3.3873 3.3873 3.4189 3.4189 3.4256 3.4256 3.4972 3.4972 3.5088 3.5088 4.2970 4.2970 4.3256 4.3256 4.3633 4.3633 4.4157 4.4157 5.0390 5.0390 5.0885 5.0885 5.2037 5.2037 5.2348 5.2348 5.3134 5.3134 5.3423 5.3423 7.6108 7.6109 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 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 0.0000 0.0000 the Fermi energy is 3.8510 ev ! total energy = -558.65411574 Ry Harris-Foulkes estimate = -558.65411574 Ry estimated scf accuracy < 3.5E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -123.74025424 Ry hartree contribution = 118.30344030 Ry xc contribution = -204.21456892 Ry ewald contribution = -349.00273288 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 14 iterations Writing output data file ZrFeCl6.save init_run : 2.89s CPU 3.04s WALL ( 1 calls) electrons : 100.20s CPU 101.15s WALL ( 1 calls) Called by init_run: wfcinit : 2.43s CPU 2.48s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 83.48s CPU 84.27s WALL ( 15 calls) sum_band : 13.96s CPU 14.07s WALL ( 15 calls) v_of_rho : 0.12s CPU 0.11s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.11s CPU 0.10s WALL ( 15 calls) newd : 2.63s CPU 2.66s WALL ( 15 calls) mix_rho : 0.09s CPU 0.10s WALL ( 15 calls) Called by c_bands: init_us_2 : 0.31s CPU 0.28s WALL ( 279 calls) cegterg : 78.92s CPU 79.59s WALL ( 135 calls) Called by sum_band: sum_band:bec : 2.24s CPU 2.25s WALL ( 135 calls) addusdens : 1.00s CPU 1.00s WALL ( 15 calls) Called by *egterg: h_psi : 52.86s CPU 53.54s WALL ( 537 calls) s_psi : 6.11s CPU 6.07s WALL ( 537 calls) g_psi : 0.08s CPU 0.08s WALL ( 393 calls) cdiaghg : 13.44s CPU 13.54s WALL ( 519 calls) cegterg:over : 3.04s CPU 3.09s WALL ( 393 calls) cegterg:upda : 2.33s CPU 2.35s WALL ( 393 calls) cegterg:last : 1.01s CPU 0.98s WALL ( 135 calls) cdiaghg:chol : 0.60s CPU 0.64s WALL ( 519 calls) cdiaghg:inve : 0.50s CPU 0.46s WALL ( 519 calls) cdiaghg:para : 0.94s CPU 0.95s WALL ( 1038 calls) Called by h_psi: h_psi:vloc : 40.53s CPU 41.18s WALL ( 537 calls) h_psi:vnl : 12.22s CPU 12.24s WALL ( 537 calls) add_vuspsi : 6.50s CPU 6.52s WALL ( 537 calls) General routines calbec : 7.94s CPU 7.96s WALL ( 672 calls) fft : 0.27s CPU 0.27s WALL ( 459 calls) ffts : 0.04s CPU 0.06s WALL ( 120 calls) fftw : 46.54s CPU 47.28s WALL ( 212208 calls) interpolate : 0.12s CPU 0.13s WALL ( 120 calls) Parallel routines fft_scatter : 25.17s CPU 25.81s WALL ( 212787 calls) PWSCF : 1m48.28s CPU 1m51.27s WALL This run was terminated on: 8: 2:34 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=