Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 8: 0:45 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 35 25 7 2749 1677 239 Max 36 26 8 2768 1702 247 Sum 2575 1867 511 198565 121761 17433 bravais-lattice index = 14 lattice parameter (alat) = 11.8561 a.u. unit-cell volume = 2709.7211 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 124.00 number of Kohn-Sham states= 148 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 266.0000 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)= 11.856141 celldm(2)= 1.000000 celldm(3)= 1.877431 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 1.877431 ) 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 0.532643 ) PseudoPot. # 1 for Hf read from file: /users/gautes/Pseudo/Hf.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: fb4a78a955dff820df95c575f14a6778 Pseudo is Ultrasoft + core correction, Zval = 12.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1271 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. # 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 Hf 12.00 178.49000 Hf( 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 ) ( 0.9387153 ) 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 ) ( 0.9387153 ) 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 ) ( 0.9387153 ) 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 ) ( 0.9387153 ) 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 ) ( 0.9387153 ) 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 ) ( 0.9387153 ) 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 0.1775476), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.1775476), wk = 0.2500000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.1775476), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.1775476), wk = 0.1250000 k( 9) = ( -0.2500000 -0.4330127 0.1775476), 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: 198565 G-vectors FFT dimensions: ( 64, 64, 120) Smooth grid: 121761 G-vectors FFT dimensions: ( 54, 54, 100) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.98 Mb ( 432, 148) NL pseudopotentials 1.79 Mb ( 216, 544) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2751) G-vector shells 0.01 Mb ( 1353) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.90 Mb ( 432, 592) Each subspace H/S matrix 0.15 Mb ( 98, 98) Each matrix 2.46 Mb ( 544, 2, 148) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 123.99522, renormalised to 124.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 71.3 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 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.47E-04, avg # of iterations = 2.0 total cpu time spent up to now is 23.7 secs total energy = -789.32820760 Ry Harris-Foulkes estimate = -789.70477172 Ry estimated scf accuracy < 0.69815213 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 5.0 total cpu time spent up to now is 36.1 secs total energy = -789.17924759 Ry Harris-Foulkes estimate = -789.75903177 Ry estimated scf accuracy < 1.29787760 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 4.4 total cpu time spent up to now is 46.5 secs total energy = -789.41895952 Ry Harris-Foulkes estimate = -789.64943762 Ry estimated scf accuracy < 0.81038918 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.63E-04, avg # of iterations = 2.0 total cpu time spent up to now is 53.9 secs total energy = -789.52155775 Ry Harris-Foulkes estimate = -789.59486052 Ry estimated scf accuracy < 0.27197002 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 2.0 total cpu time spent up to now is 61.4 secs total energy = -789.55046739 Ry Harris-Foulkes estimate = -789.55348400 Ry estimated scf accuracy < 0.00863183 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.96E-06, avg # of iterations = 5.4 total cpu time spent up to now is 74.2 secs total energy = -789.55408488 Ry Harris-Foulkes estimate = -789.55433079 Ry estimated scf accuracy < 0.00077814 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-07, avg # of iterations = 2.0 total cpu time spent up to now is 81.3 secs total energy = -789.55411544 Ry Harris-Foulkes estimate = -789.55417980 Ry estimated scf accuracy < 0.00018261 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 2.8 total cpu time spent up to now is 90.0 secs total energy = -789.55415154 Ry Harris-Foulkes estimate = -789.55415642 Ry estimated scf accuracy < 0.00001873 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-08, avg # of iterations = 3.0 total cpu time spent up to now is 98.0 secs total energy = -789.55415395 Ry Harris-Foulkes estimate = -789.55415479 Ry estimated scf accuracy < 0.00000193 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-09, avg # of iterations = 2.1 total cpu time spent up to now is 107.0 secs total energy = -789.55415437 Ry Harris-Foulkes estimate = -789.55415439 Ry estimated scf accuracy < 0.00000007 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.80E-11, avg # of iterations = 3.2 total cpu time spent up to now is 116.5 secs total energy = -789.55415438 Ry Harris-Foulkes estimate = -789.55415439 Ry estimated scf accuracy < 0.00000001 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.10E-11, avg # of iterations = 2.2 total cpu time spent up to now is 125.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 15175 PWs) bands (ev): -58.8436 -58.8436 -58.8436 -58.8436 -33.1293 -33.1293 -33.1292 -33.1292 -25.4132 -25.4132 -25.4132 -25.4132 -25.4084 -25.4084 -25.4084 -25.4084 -11.7959 -11.7959 -11.6466 -11.6466 -11.1218 -11.1218 -11.0215 -11.0215 -11.0130 -11.0130 -11.0035 -11.0035 -10.9994 -10.9994 -10.9443 -10.9443 -10.8463 -10.8463 -10.8430 -10.8430 -10.8048 -10.8048 -10.7905 -10.7905 -1.3934 -1.3934 -1.3241 -1.3241 -1.3153 -1.3153 -0.6950 -0.6950 -0.6745 -0.6745 -0.6130 -0.6130 -0.5653 -0.5653 -0.5405 -0.5405 -0.2797 -0.2797 -0.2048 -0.2048 -0.1454 -0.1454 -0.1419 -0.1419 -0.0577 -0.0577 -0.0548 -0.0548 -0.0378 -0.0378 0.1036 0.1036 0.1107 0.1107 0.1166 0.1166 0.5613 0.5613 0.6199 0.6199 0.7598 0.7598 0.7970 0.7970 0.8149 0.8149 0.8770 0.8770 0.8790 0.8790 1.1839 1.1839 1.3805 1.3805 1.5788 1.5788 1.6055 1.6055 1.7204 1.7204 1.7720 1.7720 1.7782 1.7782 1.7951 1.7951 1.8460 1.8460 1.9406 1.9406 2.0127 2.0127 4.0549 4.0549 4.0773 4.0773 4.1016 4.1016 4.1410 4.1410 4.1745 4.1745 4.1968 4.1968 4.9945 4.9945 5.0073 5.0073 5.1342 5.1342 5.1449 5.1449 6.2168 6.2168 6.2833 6.2833 6.5200 6.5200 6.6143 6.6143 6.7506 6.7506 6.8427 6.8427 8.5148 8.5148 9.2196 9.2197 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1775 ( 15199 PWs) bands (ev): -58.8436 -58.8436 -58.8436 -58.8436 -33.1293 -33.1293 -33.1292 -33.1292 -25.4132 -25.4132 -25.4132 -25.4132 -25.4085 -25.4085 -25.4084 -25.4084 -11.7651 -11.7651 -11.6922 -11.6922 -11.0695 -11.0695 -11.0204 -11.0204 -11.0098 -11.0098 -11.0058 -11.0058 -11.0030 -11.0030 -10.9754 -10.9754 -10.8476 -10.8476 -10.8471 -10.8471 -10.8010 -10.8010 -10.7939 -10.7939 -1.3738 -1.3738 -1.3351 -1.3351 -1.1909 -1.1909 -0.8536 -0.8536 -0.6559 -0.6559 -0.6309 -0.6309 -0.5865 -0.5865 -0.5584 -0.5584 -0.3049 -0.3049 -0.2832 -0.2832 -0.2329 -0.2329 -0.2018 -0.2018 -0.0410 -0.0410 0.0064 0.0064 0.0654 0.0654 0.1032 0.1032 0.1382 0.1382 0.1394 0.1394 0.5629 0.5629 0.6089 0.6089 0.7873 0.7873 0.8073 0.8073 0.8465 0.8465 0.8467 0.8467 1.1174 1.1174 1.2154 1.2154 1.3615 1.3615 1.6222 1.6222 1.6511 1.6511 1.6867 1.6867 1.7103 1.7103 1.7375 1.7375 1.7701 1.7701 1.8547 1.8547 1.8714 1.8714 1.9217 1.9217 4.0640 4.0640 4.0748 4.0748 4.1118 4.1118 4.1315 4.1315 4.1798 4.1798 4.1911 4.1911 5.0263 5.0263 5.0386 5.0386 5.0958 5.0958 5.1071 5.1071 6.2382 6.2382 6.2707 6.2707 6.5452 6.5452 6.5921 6.5921 6.7756 6.7756 6.8213 6.8213 8.8039 8.8039 9.2469 9.2480 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 15191 PWs) bands (ev): -58.8437 -58.8437 -58.8436 -58.8436 -33.1293 -33.1293 -33.1292 -33.1292 -25.4134 -25.4134 -25.4133 -25.4133 -25.4085 -25.4085 -25.4084 -25.4084 -11.6872 -11.6872 -11.5543 -11.5543 -11.1289 -11.1289 -11.0729 -11.0729 -11.0493 -11.0493 -11.0244 -11.0244 -10.9804 -10.9804 -10.9348 -10.9348 -10.8984 -10.8984 -10.8725 -10.8725 -10.8523 -10.8523 -10.8196 -10.8196 -1.3805 -1.3805 -1.3524 -1.3524 -1.2039 -1.2039 -0.7728 -0.7728 -0.6500 -0.6500 -0.5755 -0.5755 -0.5479 -0.5479 -0.4543 -0.4543 -0.4328 -0.4328 -0.3124 -0.3124 -0.2646 -0.2646 -0.1673 -0.1673 -0.1463 -0.1463 -0.0530 -0.0530 0.1477 0.1477 0.2285 0.2285 0.2603 0.2603 0.3430 0.3430 0.6553 0.6553 0.7385 0.7385 0.8263 0.8263 0.9538 0.9538 0.9855 0.9855 1.0411 1.0411 1.0534 1.0534 1.2203 1.2203 1.2740 1.2740 1.2985 1.2985 1.3593 1.3593 1.5397 1.5397 1.5595 1.5595 1.6524 1.6524 1.7082 1.7082 1.7459 1.7459 1.8452 1.8452 1.9817 1.9817 4.0614 4.0614 4.0728 4.0728 4.1091 4.1091 4.1278 4.1278 4.1815 4.1815 4.2008 4.2008 5.0103 5.0103 5.0336 5.0336 5.0498 5.0498 5.1002 5.1002 6.2787 6.2787 6.3907 6.3907 6.4799 6.4799 6.5359 6.5359 6.7014 6.7014 6.8093 6.8093 9.0574 9.0574 9.0714 9.0714 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.2887 0.1775 ( 15224 PWs) bands (ev): -58.8437 -58.8437 -58.8437 -58.8437 -33.1293 -33.1293 -33.1293 -33.1293 -25.4134 -25.4134 -25.4134 -25.4134 -25.4085 -25.4085 -25.4085 -25.4085 -11.6598 -11.6598 -11.5950 -11.5950 -11.0936 -11.0936 -11.0722 -11.0722 -11.0560 -11.0560 -11.0281 -11.0281 -10.9726 -10.9726 -10.9415 -10.9415 -10.9023 -10.9023 -10.8860 -10.8860 -10.8453 -10.8453 -10.8229 -10.8229 -1.3701 -1.3701 -1.3566 -1.3566 -1.1121 -1.1121 -0.8868 -0.8868 -0.6417 -0.6417 -0.6057 -0.6057 -0.5316 -0.5316 -0.5068 -0.5068 -0.4119 -0.4119 -0.3621 -0.3621 -0.2328 -0.2328 -0.1792 -0.1792 -0.1495 -0.1495 -0.0402 -0.0402 0.1541 0.1541 0.2120 0.2120 0.3132 0.3132 0.3650 0.3650 0.6591 0.6591 0.7625 0.7625 0.8282 0.8282 0.9197 0.9197 0.9989 0.9989 1.0351 1.0351 1.1174 1.1174 1.2239 1.2239 1.2809 1.2809 1.3116 1.3116 1.3702 1.3702 1.4579 1.4579 1.6088 1.6088 1.6876 1.6876 1.7071 1.7071 1.7723 1.7723 1.7992 1.7992 1.8958 1.8958 4.0700 4.0700 4.0770 4.0770 4.1117 4.1117 4.1215 4.1215 4.1835 4.1835 4.1952 4.1952 5.0057 5.0057 5.0216 5.0216 5.0652 5.0652 5.0964 5.0964 6.2857 6.2857 6.3859 6.3859 6.4897 6.4897 6.5221 6.5221 6.7129 6.7129 6.8023 6.8023 9.0419 9.0419 9.0862 9.0862 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 15260 PWs) bands (ev): -58.8437 -58.8437 -58.8437 -58.8437 -33.1294 -33.1294 -33.1294 -33.1294 -25.4136 -25.4136 -25.4136 -25.4136 -25.4086 -25.4086 -25.4085 -25.4085 -11.4705 -11.4705 -11.4659 -11.4659 -11.1803 -11.1803 -11.1701 -11.1701 -11.1119 -11.1119 -11.0418 -11.0418 -11.0004 -11.0004 -10.9500 -10.9500 -10.9369 -10.9369 -10.8881 -10.8881 -10.8851 -10.8851 -10.8191 -10.8191 -1.3987 -1.3987 -1.3231 -1.3231 -0.9199 -0.9199 -0.9068 -0.9068 -0.7740 -0.7740 -0.6291 -0.6291 -0.5806 -0.5806 -0.4522 -0.4522 -0.3707 -0.3707 -0.2615 -0.2615 -0.2081 -0.2081 -0.0906 -0.0906 -0.0348 -0.0348 0.0654 0.0654 0.2832 0.2832 0.3138 0.3138 0.3296 0.3296 0.4337 0.4337 0.4988 0.4988 0.5776 0.5776 0.7183 0.7183 0.8243 0.8243 0.8749 0.8749 1.0088 1.0088 1.0387 1.0387 1.1854 1.1854 1.3057 1.3057 1.3758 1.3758 1.4656 1.4656 1.4704 1.4704 1.5408 1.5408 1.6030 1.6030 1.7495 1.7495 1.7539 1.7539 1.8644 1.8644 1.8662 1.8662 4.0286 4.0286 4.0380 4.0380 4.1023 4.1023 4.1163 4.1163 4.1780 4.1780 4.1961 4.1961 4.9804 4.9804 5.0114 5.0114 5.0472 5.0472 5.1069 5.1069 6.2891 6.2891 6.3234 6.3234 6.4743 6.4743 6.4982 6.4982 6.7123 6.7123 6.7281 6.7281 9.0367 9.0367 9.1197 9.1199 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000-0.5774 0.1775 ( 15212 PWs) bands (ev): -58.8437 -58.8437 -58.8436 -58.8436 -33.1293 -33.1293 -33.1293 -33.1293 -25.4135 -25.4135 -25.4135 -25.4135 -25.4085 -25.4085 -25.4085 -25.4085 -11.4677 -11.4677 -11.4654 -11.4654 -11.1915 -11.1915 -11.1902 -11.1902 -11.0738 -11.0738 -11.0403 -11.0403 -10.9989 -10.9989 -10.9783 -10.9783 -10.9177 -10.9177 -10.8984 -10.8984 -10.8638 -10.8638 -10.8339 -10.8339 -1.3781 -1.3781 -1.3404 -1.3404 -0.9515 -0.9515 -0.9498 -0.9498 -0.7318 -0.7318 -0.6720 -0.6720 -0.5160 -0.5160 -0.3988 -0.3988 -0.2993 -0.2993 -0.2890 -0.2890 -0.2192 -0.2192 -0.1526 -0.1526 -0.0022 -0.0022 0.0541 0.0541 0.2591 0.2591 0.2737 0.2737 0.3518 0.3518 0.4206 0.4206 0.5142 0.5142 0.5920 0.5920 0.7068 0.7068 0.7785 0.7785 0.9205 0.9205 1.0217 1.0217 1.0422 1.0422 1.1839 1.1839 1.3180 1.3180 1.3530 1.3530 1.3650 1.3650 1.4224 1.4224 1.6465 1.6465 1.6589 1.6589 1.7263 1.7263 1.7428 1.7428 1.8710 1.8710 1.8749 1.8749 4.0344 4.0344 4.0403 4.0403 4.1056 4.1056 4.1172 4.1172 4.1769 4.1769 4.1895 4.1895 5.0060 5.0060 5.0260 5.0260 5.0415 5.0415 5.0792 5.0792 6.2940 6.2940 6.3107 6.3107 6.4640 6.4640 6.4821 6.4821 6.7276 6.7276 6.7367 6.7367 9.0284 9.0284 9.1049 9.1051 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 15247 PWs) bands (ev): -58.8437 -58.8437 -58.8437 -58.8437 -33.1294 -33.1294 -33.1293 -33.1293 -25.4136 -25.4136 -25.4135 -25.4135 -25.4085 -25.4085 -25.4085 -25.4085 -11.5093 -11.5093 -11.4258 -11.4258 -11.2039 -11.2039 -11.1600 -11.1600 -11.0806 -11.0806 -11.0296 -11.0296 -10.9982 -10.9982 -10.9787 -10.9787 -10.9333 -10.9333 -10.9074 -10.9074 -10.8647 -10.8647 -10.8290 -10.8290 -1.2387 -1.2387 -1.2289 -1.2289 -1.0645 -1.0645 -0.9059 -0.9059 -0.7710 -0.7710 -0.6578 -0.6578 -0.5729 -0.5729 -0.5502 -0.5502 -0.4236 -0.4236 -0.2849 -0.2849 -0.2017 -0.2017 -0.1781 -0.1781 -0.1017 -0.1017 0.0389 0.0389 0.1498 0.1498 0.2710 0.2710 0.3415 0.3415 0.3918 0.3918 0.6659 0.6659 0.6884 0.6884 0.7607 0.7607 0.8229 0.8229 1.0199 1.0199 1.1106 1.1106 1.1690 1.1690 1.2944 1.2944 1.3350 1.3350 1.3598 1.3598 1.3807 1.3807 1.4628 1.4628 1.5665 1.5665 1.5850 1.5850 1.6629 1.6629 1.7131 1.7131 1.7537 1.7537 1.8327 1.8327 4.0474 4.0474 4.0675 4.0675 4.0972 4.0972 4.1080 4.1080 4.1772 4.1772 4.1891 4.1891 4.9755 4.9755 5.0195 5.0195 5.0509 5.0509 5.0853 5.0853 6.2685 6.2685 6.3688 6.3688 6.4718 6.4718 6.4869 6.4869 6.6658 6.6658 6.7724 6.7724 9.0084 9.0084 9.1556 9.1559 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.2500 0.4330 0.1775 ( 15243 PWs) bands (ev): -58.8437 -58.8437 -58.8437 -58.8437 -33.1294 -33.1294 -33.1294 -33.1294 -25.4136 -25.4136 -25.4135 -25.4135 -25.4085 -25.4085 -25.4085 -25.4085 -11.4947 -11.4947 -11.4463 -11.4463 -11.2149 -11.2149 -11.1342 -11.1342 -11.0767 -11.0767 -11.0358 -11.0358 -10.9948 -10.9948 -10.9838 -10.9838 -10.9319 -10.9319 -10.9208 -10.9208 -10.8596 -10.8596 -10.8271 -10.8271 -1.2514 -1.2514 -1.2030 -1.2030 -1.0434 -1.0434 -0.9471 -0.9471 -0.7692 -0.7692 -0.6754 -0.6754 -0.6402 -0.6402 -0.5637 -0.5637 -0.2943 -0.2943 -0.2748 -0.2748 -0.2059 -0.2059 -0.1968 -0.1968 -0.0286 -0.0286 -0.0015 -0.0015 0.1259 0.1259 0.2609 0.2609 0.3451 0.3451 0.3786 0.3786 0.7024 0.7024 0.7116 0.7116 0.7581 0.7581 0.8591 0.8591 0.9135 0.9135 1.1150 1.1150 1.1395 1.1395 1.2764 1.2764 1.3278 1.3278 1.3883 1.3883 1.4107 1.4107 1.4307 1.4307 1.5532 1.5532 1.5711 1.5711 1.6766 1.6766 1.7249 1.7249 1.7812 1.7812 1.8414 1.8414 4.0534 4.0534 4.0718 4.0718 4.0990 4.0990 4.1035 4.1035 4.1735 4.1735 4.1873 4.1873 4.9769 4.9769 5.0135 5.0135 5.0381 5.0381 5.1057 5.1057 6.2735 6.2735 6.3735 6.3735 6.4536 6.4536 6.4853 6.4853 6.6748 6.6748 6.7686 6.7686 9.0284 9.0285 9.1755 9.1764 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k =-0.2500-0.4330 0.1775 ( 15243 PWs) bands (ev): -58.8437 -58.8437 -58.8437 -58.8437 -33.1294 -33.1294 -33.1294 -33.1294 -25.4136 -25.4136 -25.4135 -25.4135 -25.4085 -25.4085 -25.4085 -25.4085 -11.4883 -11.4883 -11.4542 -11.4542 -11.2048 -11.2048 -11.1597 -11.1597 -11.0498 -11.0498 -11.0258 -11.0258 -11.0096 -11.0096 -10.9889 -10.9889 -10.9311 -10.9311 -10.9245 -10.9245 -10.8495 -10.8495 -10.8343 -10.8343 -1.2668 -1.2668 -1.2122 -1.2122 -1.0183 -1.0183 -0.9582 -0.9582 -0.8176 -0.8176 -0.6755 -0.6755 -0.5784 -0.5784 -0.4769 -0.4769 -0.3682 -0.3682 -0.3093 -0.3093 -0.2272 -0.2272 -0.1143 -0.1143 -0.0756 -0.0756 0.0649 0.0649 0.0933 0.0933 0.2994 0.2994 0.3770 0.3770 0.3876 0.3876 0.6437 0.6437 0.6792 0.6792 0.7193 0.7193 0.7881 0.7881 0.8528 0.8528 1.1417 1.1417 1.2081 1.2081 1.2651 1.2651 1.3133 1.3133 1.3701 1.3701 1.4202 1.4202 1.4659 1.4659 1.5916 1.5916 1.6395 1.6395 1.6774 1.6774 1.7474 1.7474 1.7570 1.7570 1.7994 1.7994 4.0592 4.0592 4.0735 4.0736 4.0958 4.0958 4.1053 4.1053 4.1690 4.1690 4.1835 4.1835 4.9739 4.9739 4.9813 4.9813 5.0799 5.0799 5.1055 5.1055 6.2752 6.2752 6.3507 6.3507 6.4593 6.4593 6.4748 6.4748 6.6820 6.6820 6.7780 6.7780 8.9443 8.9443 9.2245 9.2254 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.6168 ev ! total energy = -789.55415438 Ry Harris-Foulkes estimate = -789.55415438 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -250.24144187 Ry hartree contribution = 178.76850929 Ry xc contribution = -274.42309398 Ry ewald contribution = -443.65812782 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file HfFeCl6.save init_run : 3.70s CPU 3.82s WALL ( 1 calls) electrons : 117.31s CPU 118.21s WALL ( 1 calls) Called by init_run: wfcinit : 3.13s CPU 3.16s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 98.63s CPU 99.36s WALL ( 13 calls) sum_band : 15.51s CPU 15.62s WALL ( 13 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.12s CPU 0.11s WALL ( 13 calls) newd : 2.99s CPU 3.04s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.20s CPU 0.23s WALL ( 243 calls) cegterg : 94.48s CPU 95.14s WALL ( 117 calls) Called by sum_band: sum_band:bec : 2.30s CPU 2.31s WALL ( 117 calls) addusdens : 1.52s CPU 1.54s WALL ( 13 calls) Called by *egterg: h_psi : 59.73s CPU 60.34s WALL ( 479 calls) s_psi : 9.22s CPU 9.24s WALL ( 479 calls) g_psi : 0.06s CPU 0.07s WALL ( 353 calls) cdiaghg : 18.52s CPU 18.49s WALL ( 461 calls) cegterg:over : 3.71s CPU 3.74s WALL ( 353 calls) cegterg:upda : 2.50s CPU 2.54s WALL ( 353 calls) cegterg:last : 1.06s CPU 1.09s WALL ( 117 calls) cdiaghg:chol : 0.91s CPU 0.82s WALL ( 461 calls) cdiaghg:inve : 0.57s CPU 0.66s WALL ( 461 calls) cdiaghg:para : 1.46s CPU 1.39s WALL ( 922 calls) Called by h_psi: h_psi:vloc : 46.18s CPU 46.77s WALL ( 479 calls) h_psi:vnl : 13.42s CPU 13.44s WALL ( 479 calls) add_vuspsi : 7.20s CPU 7.22s WALL ( 479 calls) General routines calbec : 8.62s CPU 8.64s WALL ( 596 calls) fft : 0.27s CPU 0.28s WALL ( 397 calls) ffts : 0.07s CPU 0.07s WALL ( 104 calls) fftw : 52.90s CPU 53.51s WALL ( 213632 calls) interpolate : 0.13s CPU 0.13s WALL ( 104 calls) Parallel routines fft_scatter : 32.18s CPU 31.97s WALL ( 214133 calls) PWSCF : 2m 7.94s CPU 2m11.05s WALL This run was terminated on: 8: 2:56 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=