Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 6:32:39 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 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 48 34 9 1877 1139 167 Max 49 35 10 1879 1164 172 Sum 3465 2495 699 135187 82957 12191 bravais-lattice index = 14 lattice parameter (alat) = 13.9405 a.u. unit-cell volume = 1845.8874 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 2 number of electrons = 80.00 number of Kohn-Sham states= 96 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)= 13.940509 celldm(2)= 0.840450 celldm(3)= 0.857666 celldm(4)= 0.326393 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 0.840450 0.000000 ) a(3) = ( 0.000000 0.279936 0.810695 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.189839 -0.410856 ) b(3) = ( 0.000000 0.000000 1.233510 ) 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 atomic species valence mass pseudopotential Hf 12.00 178.49000 Hf( 1.00) Cl 7.00 35.45300 Cl( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 2) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4202250 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4202250 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 20 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 0.3083774), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.6167548), wk = 0.0208333 k( 4) = ( 0.0000000 0.2974597 -0.1027140), wk = 0.0416667 k( 5) = ( 0.0000000 0.2974597 0.2056634), wk = 0.0416667 k( 6) = ( 0.0000000 0.2974597 -0.7194689), wk = 0.0416667 k( 7) = ( 0.0000000 0.2974597 -0.4110915), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5949194 0.2054281), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5949194 0.5138055), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5949194 -0.4113268), wk = 0.0208333 k( 11) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 -0.0000000 0.3083774), wk = 0.0833333 k( 13) = ( 0.3333333 -0.0000000 -0.6167548), wk = 0.0416667 k( 14) = ( 0.3333333 0.2974597 -0.1027140), wk = 0.0833333 k( 15) = ( 0.3333333 0.2974597 0.2056634), wk = 0.0833333 k( 16) = ( 0.3333333 0.2974597 -0.7194689), wk = 0.0833333 k( 17) = ( 0.3333333 0.2974597 -0.4110915), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5949194 0.2054281), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5949194 0.5138055), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5949194 -0.4113268), wk = 0.0416667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0416667 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0208333 k( 4) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0416667 k( 6) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.2500000 -0.2500000), wk = 0.0416667 k( 8) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 9) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 11) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0416667 k( 12) = ( 0.3333333 0.0000000 0.2500000), wk = 0.0833333 k( 13) = ( 0.3333333 0.0000000 -0.5000000), wk = 0.0416667 k( 14) = ( 0.3333333 0.2500000 -0.0000000), wk = 0.0833333 k( 15) = ( 0.3333333 0.2500000 0.2500000), wk = 0.0833333 k( 16) = ( 0.3333333 0.2500000 -0.5000000), wk = 0.0833333 k( 17) = ( 0.3333333 0.2500000 -0.2500000), wk = 0.0833333 k( 18) = ( 0.3333333 -0.5000000 -0.0000000), wk = 0.0416667 k( 19) = ( 0.3333333 -0.5000000 0.2500000), wk = 0.0833333 k( 20) = ( 0.3333333 -0.5000000 -0.5000000), wk = 0.0416667 Dense grid: 135187 G-vectors FFT dimensions: ( 75, 64, 64) Smooth grid: 82957 G-vectors FFT dimensions: ( 64, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.43 Mb ( 292, 96) NL pseudopotentials 0.76 Mb ( 146, 340) Each V/rho on FFT grid 0.07 Mb ( 4800) Each G-vector array 0.01 Mb ( 1879) G-vector shells 0.01 Mb ( 1829) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.71 Mb ( 292, 384) Each subspace H/S matrix 0.06 Mb ( 64, 64) Each matrix 1.00 Mb ( 340, 2, 96) Arrays for rho mixing 0.59 Mb ( 4800, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 79.99632, renormalised to 80.00000 Starting wfc are 104 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 51.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.85E-04, avg # of iterations = 2.0 total cpu time spent up to now is 20.5 secs total energy = -528.27997742 Ry Harris-Foulkes estimate = -528.68275182 Ry estimated scf accuracy < 0.56958413 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 3.6 total cpu time spent up to now is 30.8 secs total energy = -528.13139780 Ry Harris-Foulkes estimate = -528.79666182 Ry estimated scf accuracy < 1.66237967 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-04, avg # of iterations = 3.1 total cpu time spent up to now is 39.5 secs total energy = -528.51436745 Ry Harris-Foulkes estimate = -528.55024184 Ry estimated scf accuracy < 0.10732778 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-04, avg # of iterations = 2.4 total cpu time spent up to now is 46.5 secs total energy = -528.52391924 Ry Harris-Foulkes estimate = -528.52695178 Ry estimated scf accuracy < 0.00888211 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-05, avg # of iterations = 4.0 total cpu time spent up to now is 55.9 secs total energy = -528.52609009 Ry Harris-Foulkes estimate = -528.52629049 Ry estimated scf accuracy < 0.00047202 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.90E-07, avg # of iterations = 2.0 total cpu time spent up to now is 63.5 secs total energy = -528.52615078 Ry Harris-Foulkes estimate = -528.52620921 Ry estimated scf accuracy < 0.00015589 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 70.4 secs total energy = -528.52616960 Ry Harris-Foulkes estimate = -528.52617247 Ry estimated scf accuracy < 0.00000732 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.16E-09, avg # of iterations = 3.0 total cpu time spent up to now is 78.8 secs total energy = -528.52617201 Ry Harris-Foulkes estimate = -528.52617211 Ry estimated scf accuracy < 0.00000029 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.60E-10, avg # of iterations = 2.0 total cpu time spent up to now is 86.5 secs total energy = -528.52617207 Ry Harris-Foulkes estimate = -528.52617208 Ry estimated scf accuracy < 0.00000003 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-11, avg # of iterations = 3.0 total cpu time spent up to now is 95.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10363 PWs) bands (ev): -58.9134 -58.9134 -58.9124 -58.9124 -33.2262 -33.2262 -33.2178 -33.2178 -25.5577 -25.5577 -25.5263 -25.5263 -25.5214 -25.5214 -25.5031 -25.5031 -12.2146 -12.2146 -11.5479 -11.5479 -11.4644 -11.4644 -11.4190 -11.4190 -10.9284 -10.9284 -10.8257 -10.8257 -10.7176 -10.7176 -10.7046 -10.7046 -1.9372 -1.9372 -1.6385 -1.6385 -1.1382 -1.1382 -1.0988 -1.0988 -0.6421 -0.6421 -0.6352 -0.6352 -0.4190 -0.4190 -0.2297 -0.2297 -0.0305 -0.0305 0.1566 0.1566 0.2567 0.2567 0.2621 0.2621 0.3654 0.3654 0.7214 0.7214 0.8584 0.8584 0.9408 0.9408 1.0406 1.0406 1.2564 1.2564 1.4365 1.4365 1.4655 1.4655 1.5759 1.5759 1.6244 1.6244 1.9330 1.9330 1.9795 1.9795 6.0577 6.0577 6.1747 6.1747 6.3577 6.3577 6.5276 6.5276 6.6568 6.6568 6.8801 6.8801 8.3947 8.3947 8.4648 8.4648 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 0.0000 0.0000 0.0000 0.0000 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 0.3084 ( 10343 PWs) bands (ev): -58.9134 -58.9134 -58.9124 -58.9124 -33.2261 -33.2261 -33.2178 -33.2178 -25.5577 -25.5577 -25.5264 -25.5264 -25.5213 -25.5213 -25.5031 -25.5031 -12.1658 -12.1658 -11.5518 -11.5518 -11.4695 -11.4695 -11.4634 -11.4634 -10.9087 -10.9087 -10.8307 -10.8307 -10.7570 -10.7570 -10.6900 -10.6900 -1.9065 -1.9065 -1.4369 -1.4369 -1.0799 -1.0799 -1.0332 -1.0332 -0.7865 -0.7865 -0.6788 -0.6788 -0.4811 -0.4811 -0.2494 -0.2494 -0.0816 -0.0816 -0.0273 -0.0273 0.1761 0.1761 0.4122 0.4122 0.6032 0.6032 0.8333 0.8333 0.9608 0.9608 0.9814 0.9814 1.0190 1.0190 1.2064 1.2064 1.2281 1.2281 1.4830 1.4830 1.5152 1.5152 1.5581 1.5581 1.8550 1.8550 1.8648 1.8648 6.1628 6.1628 6.1888 6.1888 6.3100 6.3100 6.4572 6.4572 6.6219 6.6219 6.9044 6.9044 8.3994 8.3994 8.7031 8.7034 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 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6168 ( 10352 PWs) bands (ev): -58.9134 -58.9134 -58.9124 -58.9124 -33.2262 -33.2262 -33.2177 -33.2177 -25.5577 -25.5577 -25.5265 -25.5265 -25.5214 -25.5214 -25.5031 -25.5031 -12.1083 -12.1083 -11.5572 -11.5572 -11.5215 -11.5215 -11.4686 -11.4686 -10.8708 -10.8708 -10.8422 -10.8422 -10.8054 -10.8054 -10.6776 -10.6776 -1.8776 -1.8776 -1.2320 -1.2320 -1.1199 -1.1199 -0.8384 -0.8384 -0.7648 -0.7648 -0.7169 -0.7169 -0.5479 -0.5479 -0.2986 -0.2986 -0.1496 -0.1496 -0.1300 -0.1300 0.0786 0.0786 0.5121 0.5121 0.5506 0.5506 0.8808 0.8808 0.9099 0.9099 1.0851 1.0851 1.1127 1.1127 1.1337 1.1337 1.1423 1.1423 1.4468 1.4468 1.5650 1.5650 1.5786 1.5786 1.7369 1.7369 1.7373 1.7373 6.1916 6.1916 6.2151 6.2151 6.2849 6.2849 6.3862 6.3862 6.6243 6.6243 6.9199 6.9199 8.3457 8.3457 8.6680 8.6680 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 0.0000 0.0000 0.0000 0.0000 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 0.2975-0.1027 ( 10377 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2249 -33.2249 -33.2191 -33.2191 -25.5550 -25.5550 -25.5339 -25.5339 -25.5163 -25.5163 -25.5037 -25.5037 -12.1126 -12.1126 -11.5945 -11.5945 -11.5188 -11.5188 -11.4415 -11.4415 -10.9075 -10.9075 -10.8203 -10.8203 -10.7299 -10.7299 -10.7164 -10.7164 -1.7465 -1.7465 -1.5564 -1.5564 -1.1378 -1.1378 -1.1100 -1.1100 -0.8449 -0.8449 -0.7461 -0.7461 -0.5008 -0.5008 -0.0552 -0.0552 0.0218 0.0218 0.1519 0.1519 0.3006 0.3006 0.4210 0.4210 0.4821 0.4821 0.6943 0.6943 0.8361 0.8361 0.9079 0.9079 0.9519 0.9519 1.0557 1.0557 1.4126 1.4126 1.4492 1.4492 1.5436 1.5436 1.6829 1.6829 1.8466 1.8466 1.8880 1.8880 6.1192 6.1192 6.2314 6.2314 6.2905 6.2905 6.4588 6.4588 6.6307 6.6307 6.9165 6.9165 8.3407 8.3408 8.4098 8.4098 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 0.0000 0.0000 0.0000 0.0000 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 0.2975 0.2057 ( 10363 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2249 -33.2249 -33.2191 -33.2191 -25.5550 -25.5550 -25.5339 -25.5339 -25.5163 -25.5163 -25.5036 -25.5036 -12.0889 -12.0889 -11.5727 -11.5727 -11.5326 -11.5326 -11.4675 -11.4675 -10.9092 -10.9092 -10.8447 -10.8447 -10.7196 -10.7196 -10.7102 -10.7102 -1.8229 -1.8229 -1.5422 -1.5422 -1.1695 -1.1695 -1.0138 -1.0138 -0.8388 -0.8388 -0.8159 -0.8159 -0.5113 -0.5113 -0.0619 -0.0619 -0.0106 -0.0106 0.0296 0.0296 0.2080 0.2080 0.5097 0.5097 0.6609 0.6609 0.7528 0.7528 0.8773 0.8773 1.0029 1.0029 1.0254 1.0254 1.1441 1.1441 1.2866 1.2866 1.4082 1.4082 1.4959 1.4959 1.6119 1.6119 1.9190 1.9190 1.9634 1.9634 6.0676 6.0676 6.1881 6.1881 6.2551 6.2551 6.4293 6.4293 6.5766 6.5766 6.8583 6.8583 8.2902 8.2902 8.5773 8.5773 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 0.0000 0.0000 0.0000 0.0000 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 0.2975-0.7195 ( 10391 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2250 -33.2250 -33.2191 -33.2191 -25.5550 -25.5550 -25.5340 -25.5340 -25.5164 -25.5164 -25.5037 -25.5037 -12.0201 -12.0201 -11.5734 -11.5734 -11.5453 -11.5453 -11.5275 -11.5275 -10.8812 -10.8812 -10.8498 -10.8498 -10.7856 -10.7856 -10.6772 -10.6772 -1.8043 -1.8043 -1.3630 -1.3630 -1.0932 -1.0932 -1.0395 -1.0395 -0.9845 -0.9845 -0.5700 -0.5700 -0.5331 -0.5331 -0.2857 -0.2857 -0.0272 -0.0272 0.0810 0.0810 0.2113 0.2113 0.4952 0.4952 0.6721 0.6721 0.8089 0.8089 0.8498 0.8498 0.9259 0.9259 1.0267 1.0267 1.1375 1.1375 1.2834 1.2834 1.4257 1.4257 1.4434 1.4434 1.6106 1.6106 1.8375 1.8375 1.8437 1.8437 6.0854 6.0854 6.1365 6.1365 6.3243 6.3243 6.4386 6.4386 6.6095 6.6095 6.8405 6.8405 8.3036 8.3036 8.5649 8.5649 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 0.0000 0.0000 0.0000 0.0000 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 0.2975-0.4111 ( 10374 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2250 -33.2250 -33.2191 -33.2191 -25.5550 -25.5550 -25.5339 -25.5339 -25.5164 -25.5164 -25.5037 -25.5037 -12.0504 -12.0504 -11.5970 -11.5970 -11.5293 -11.5293 -11.4945 -11.4945 -10.8731 -10.8731 -10.8430 -10.8430 -10.7808 -10.7808 -10.6883 -10.6883 -1.7204 -1.7204 -1.3944 -1.3944 -1.1012 -1.1012 -1.0493 -1.0493 -0.8900 -0.8900 -0.6794 -0.6794 -0.5325 -0.5325 -0.2380 -0.2380 -0.0889 -0.0889 0.1334 0.1334 0.3273 0.3273 0.5337 0.5337 0.6407 0.6407 0.6780 0.6780 0.7734 0.7734 0.8277 0.8277 1.0047 1.0047 1.1483 1.1483 1.3728 1.3728 1.4092 1.4092 1.5201 1.5201 1.5749 1.5749 1.7581 1.7581 1.7785 1.7785 6.1409 6.1409 6.1710 6.1710 6.3382 6.3382 6.4742 6.4742 6.6757 6.6757 6.9045 6.9045 8.3450 8.3450 8.4298 8.4298 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5949 0.2054 ( 10358 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2220 -33.2220 -33.2220 -33.2220 -25.5462 -25.5462 -25.5462 -25.5462 -25.5083 -25.5083 -25.5083 -25.5083 -11.8572 -11.8572 -11.8572 -11.8572 -11.4871 -11.4871 -11.4871 -11.4871 -10.8574 -10.8574 -10.8574 -10.8574 -10.7285 -10.7285 -10.7285 -10.7285 -1.6024 -1.6024 -1.6024 -1.6024 -0.9961 -0.9961 -0.9961 -0.9961 -0.8166 -0.8166 -0.8166 -0.8166 -0.2479 -0.2479 -0.2479 -0.2479 -0.0399 -0.0399 -0.0399 -0.0399 0.2105 0.2105 0.2105 0.2105 0.6229 0.6229 0.6229 0.6229 0.8558 0.8558 0.8558 0.8558 1.1581 1.1581 1.1581 1.1581 1.3377 1.3377 1.3377 1.3377 1.6336 1.6336 1.6336 1.6336 1.8025 1.8025 1.8025 1.8025 6.0809 6.0809 6.0809 6.0809 6.4154 6.4154 6.4154 6.4154 6.8095 6.8095 6.8095 6.8095 8.2781 8.2781 8.2781 8.2781 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5949 0.5138 ( 10384 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2221 -33.2221 -33.2220 -33.2220 -25.5463 -25.5463 -25.5462 -25.5462 -25.5084 -25.5084 -25.5083 -25.5083 -11.8568 -11.8568 -11.8009 -11.8009 -11.5296 -11.5296 -11.4964 -11.4964 -10.8859 -10.8859 -10.8305 -10.8305 -10.7762 -10.7762 -10.6881 -10.6881 -1.6561 -1.6561 -1.6175 -1.6175 -1.1400 -1.1400 -1.0652 -1.0652 -0.6995 -0.6995 -0.5531 -0.5531 -0.3525 -0.3525 -0.2658 -0.2658 -0.2036 -0.2036 -0.1369 -0.1369 0.2589 0.2589 0.4141 0.4141 0.6072 0.6072 0.7853 0.7853 0.8768 0.8768 0.9213 0.9213 1.1259 1.1259 1.1632 1.1632 1.2720 1.2720 1.4274 1.4274 1.4697 1.4697 1.6224 1.6224 1.8386 1.8386 1.8923 1.8923 5.9963 5.9963 6.0893 6.0893 6.3624 6.3624 6.4284 6.4284 6.7079 6.7079 6.8299 6.8299 8.2025 8.2025 8.4407 8.4407 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 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5949-0.4113 ( 10386 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2221 -33.2221 -33.2221 -33.2221 -25.5463 -25.5463 -25.5463 -25.5463 -25.5084 -25.5084 -25.5084 -25.5084 -11.7990 -11.7990 -11.7990 -11.7990 -11.5406 -11.5406 -11.5406 -11.5406 -10.8762 -10.8762 -10.8762 -10.8762 -10.7184 -10.7184 -10.7184 -10.7184 -1.6640 -1.6640 -1.6640 -1.6640 -1.1819 -1.1819 -1.1819 -1.1819 -0.5112 -0.5112 -0.5112 -0.5112 -0.3556 -0.3556 -0.3556 -0.3556 -0.1017 -0.1017 -0.1017 -0.1017 0.2088 0.2088 0.2088 0.2088 0.8307 0.8307 0.8307 0.8307 0.9243 0.9243 0.9243 0.9243 1.1434 1.1434 1.1434 1.1434 1.3739 1.3739 1.3739 1.3739 1.4645 1.4645 1.4645 1.4645 1.9415 1.9415 1.9415 1.9415 6.0163 6.0163 6.0163 6.0163 6.3459 6.3459 6.3459 6.3459 6.7384 6.7384 6.7384 6.7384 8.3320 8.3320 8.3320 8.3320 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.0000 ( 10337 PWs) bands (ev): -58.9134 -58.9134 -58.9124 -58.9124 -33.2260 -33.2260 -33.2178 -33.2178 -25.5576 -25.5576 -25.5264 -25.5264 -25.5212 -25.5212 -25.5033 -25.5033 -12.1945 -12.1945 -11.5488 -11.5488 -11.4671 -11.4671 -11.4216 -11.4216 -11.0334 -11.0334 -10.7627 -10.7627 -10.7069 -10.7069 -10.6915 -10.6915 -1.9050 -1.9050 -1.5651 -1.5651 -1.0954 -1.0954 -1.0374 -1.0374 -0.6588 -0.6588 -0.6346 -0.6346 -0.5543 -0.5543 -0.2078 -0.2078 -0.0143 -0.0143 0.0866 0.0866 0.2328 0.2328 0.3622 0.3622 0.4608 0.4608 0.7326 0.7326 0.7684 0.7684 1.0202 1.0202 1.0850 1.0850 1.1648 1.1648 1.4430 1.4430 1.4595 1.4595 1.5421 1.5421 1.5492 1.5492 1.8101 1.8101 1.8262 1.8262 6.0982 6.0982 6.2157 6.2157 6.3617 6.3617 6.5038 6.5038 6.7019 6.7019 6.8053 6.8053 8.4671 8.4671 8.5210 8.5210 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000 0.3084 ( 10348 PWs) bands (ev): -58.9134 -58.9134 -58.9124 -58.9124 -33.2262 -33.2262 -33.2178 -33.2178 -25.5576 -25.5576 -25.5264 -25.5264 -25.5213 -25.5213 -25.5033 -25.5033 -12.1485 -12.1485 -11.5507 -11.5507 -11.4749 -11.4749 -11.4649 -11.4649 -10.9910 -10.9910 -10.7927 -10.7927 -10.7266 -10.7266 -10.6931 -10.6931 -1.8679 -1.8679 -1.3747 -1.3747 -1.0800 -1.0800 -0.9719 -0.9719 -0.8487 -0.8487 -0.6215 -0.6215 -0.5610 -0.5610 -0.1522 -0.1522 -0.0913 -0.0913 0.1687 0.1687 0.2348 0.2348 0.4027 0.4027 0.5569 0.5569 0.6689 0.6689 0.8881 0.8881 0.9338 0.9338 1.0030 1.0030 1.1306 1.1306 1.2786 1.2786 1.4202 1.4202 1.4403 1.4403 1.6241 1.6241 1.6944 1.6944 1.8222 1.8222 6.0893 6.0893 6.2692 6.2692 6.3714 6.3714 6.4635 6.4635 6.7339 6.7339 6.8884 6.8884 8.4468 8.4468 8.6342 8.6342 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0000-0.6168 ( 10366 PWs) bands (ev): -58.9135 -58.9135 -58.9124 -58.9124 -33.2261 -33.2261 -33.2179 -33.2179 -25.5576 -25.5576 -25.5266 -25.5266 -25.5213 -25.5213 -25.5033 -25.5033 -12.0944 -12.0944 -11.5545 -11.5545 -11.5194 -11.5194 -11.4779 -11.4779 -10.9218 -10.9218 -10.8484 -10.8484 -10.7525 -10.7525 -10.6893 -10.6893 -1.8329 -1.8329 -1.1780 -1.1780 -1.1393 -1.1393 -0.8316 -0.8316 -0.8150 -0.8150 -0.6900 -0.6900 -0.5640 -0.5640 -0.1149 -0.1149 -0.0328 -0.0328 0.0411 0.0411 0.1429 0.1429 0.3443 0.3443 0.6374 0.6374 0.6906 0.6906 0.8224 0.8224 0.9092 0.9092 1.0196 1.0196 1.1031 1.1031 1.1989 1.1989 1.4020 1.4020 1.4359 1.4359 1.5819 1.5819 1.6854 1.6854 1.7252 1.7252 6.0794 6.0794 6.2812 6.2812 6.3742 6.3742 6.4190 6.4190 6.7934 6.7934 6.9727 6.9727 8.4350 8.4350 8.5578 8.5579 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2975-0.1027 ( 10345 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2249 -33.2249 -33.2190 -33.2190 -25.5549 -25.5549 -25.5339 -25.5339 -25.5162 -25.5162 -25.5036 -25.5036 -12.0962 -12.0962 -11.6005 -11.6005 -11.5153 -11.5153 -11.4423 -11.4423 -10.9778 -10.9778 -10.7848 -10.7848 -10.7270 -10.7270 -10.7033 -10.7033 -1.7161 -1.7161 -1.4908 -1.4908 -1.1314 -1.1314 -1.0950 -1.0950 -0.8069 -0.8069 -0.7430 -0.7430 -0.4003 -0.4003 -0.1045 -0.1045 0.0162 0.0162 0.1845 0.1845 0.2673 0.2673 0.4200 0.4200 0.5879 0.5879 0.6720 0.6720 0.7377 0.7377 0.8492 0.8492 0.9291 0.9291 1.0482 1.0482 1.2860 1.2860 1.4585 1.4585 1.5701 1.5701 1.6529 1.6529 1.7328 1.7328 1.7894 1.7894 6.1026 6.1026 6.2923 6.2923 6.3462 6.3462 6.4762 6.4762 6.6730 6.6730 6.8625 6.8625 8.3798 8.3798 8.4638 8.4638 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2975 0.2057 ( 10360 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2249 -33.2249 -33.2191 -33.2191 -25.5549 -25.5549 -25.5340 -25.5340 -25.5162 -25.5162 -25.5037 -25.5037 -12.0723 -12.0723 -11.5755 -11.5755 -11.5296 -11.5296 -11.4679 -11.4679 -10.9958 -10.9958 -10.7943 -10.7943 -10.7123 -10.7123 -10.7034 -10.7034 -1.7930 -1.7930 -1.4448 -1.4448 -1.1455 -1.1455 -1.0312 -1.0312 -0.8234 -0.8234 -0.6906 -0.6906 -0.4402 -0.4402 -0.1955 -0.1955 -0.0391 -0.0391 0.1317 0.1317 0.2397 0.2397 0.3750 0.3750 0.5862 0.5862 0.6934 0.6934 0.7557 0.7557 0.8521 0.8521 1.0217 1.0217 1.1915 1.1915 1.2766 1.2766 1.4205 1.4205 1.5934 1.5934 1.7271 1.7271 1.8109 1.8109 1.8397 1.8397 6.0914 6.0914 6.2229 6.2229 6.2969 6.2969 6.4054 6.4054 6.5827 6.5827 6.7954 6.7954 8.3372 8.3372 8.5950 8.5950 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2975-0.7195 ( 10365 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2250 -33.2250 -33.2191 -33.2191 -25.5550 -25.5550 -25.5340 -25.5340 -25.5163 -25.5163 -25.5036 -25.5036 -12.0080 -12.0080 -11.5715 -11.5715 -11.5476 -11.5476 -11.5251 -11.5251 -10.9345 -10.9345 -10.8298 -10.8298 -10.7651 -10.7651 -10.6856 -10.6856 -1.7431 -1.7431 -1.2798 -1.2798 -1.1012 -1.1012 -1.0654 -1.0654 -0.9709 -0.9709 -0.4763 -0.4763 -0.4059 -0.4059 -0.2243 -0.2243 -0.1175 -0.1175 0.0465 0.0465 0.3501 0.3501 0.4270 0.4270 0.6131 0.6131 0.6544 0.6544 0.7562 0.7562 0.8143 0.8143 0.9983 0.9983 1.0881 1.0881 1.2120 1.2120 1.4222 1.4222 1.5228 1.5228 1.6948 1.6948 1.7325 1.7325 1.7856 1.7856 6.0853 6.0853 6.1946 6.1946 6.2964 6.2964 6.4541 6.4541 6.6894 6.6894 6.8596 6.8596 8.3627 8.3627 8.5945 8.5945 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333 0.2975-0.4111 ( 10378 PWs) bands (ev): -58.9133 -58.9133 -58.9125 -58.9125 -33.2250 -33.2250 -33.2191 -33.2191 -25.5550 -25.5550 -25.5340 -25.5340 -25.5163 -25.5163 -25.5037 -25.5037 -12.0381 -12.0381 -11.6011 -11.6011 -11.5279 -11.5279 -11.4931 -11.4931 -10.9040 -10.9040 -10.8368 -10.8368 -10.7722 -10.7722 -10.6900 -10.6900 -1.6603 -1.6603 -1.3608 -1.3608 -1.1112 -1.1112 -1.0792 -1.0792 -0.8889 -0.8889 -0.6522 -0.6522 -0.3905 -0.3905 -0.1333 -0.1333 0.0217 0.0217 0.1440 0.1440 0.3047 0.3047 0.4351 0.4351 0.5940 0.5940 0.7165 0.7165 0.7936 0.7936 0.8604 0.8604 0.9151 0.9151 0.9731 0.9731 1.1035 1.1035 1.3930 1.3930 1.5241 1.5241 1.6037 1.6037 1.6874 1.6874 1.7474 1.7474 6.0905 6.0905 6.2317 6.2317 6.3710 6.3710 6.5260 6.5260 6.7829 6.7829 6.9305 6.9305 8.3967 8.3967 8.4591 8.4591 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5949 0.2054 ( 10384 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2221 -33.2221 -33.2221 -33.2221 -25.5463 -25.5463 -25.5463 -25.5463 -25.5083 -25.5083 -25.5082 -25.5082 -11.8518 -11.8518 -11.8506 -11.8506 -11.4859 -11.4859 -11.4859 -11.4859 -10.8761 -10.8761 -10.8651 -10.8651 -10.7310 -10.7310 -10.7211 -10.7211 -1.5419 -1.5419 -1.5411 -1.5411 -1.0310 -1.0310 -1.0295 -1.0295 -0.7779 -0.7779 -0.7759 -0.7759 -0.2322 -0.2322 -0.2190 -0.2190 0.0203 0.0203 0.0438 0.0438 0.2791 0.2791 0.2822 0.2822 0.5950 0.5950 0.6080 0.6080 0.7934 0.7934 0.8008 0.8008 0.9490 0.9490 0.9644 0.9644 1.4404 1.4404 1.4500 1.4500 1.5551 1.5551 1.5699 1.5699 1.6807 1.6807 1.6903 1.6903 6.1371 6.1371 6.1440 6.1440 6.4501 6.4501 6.4543 6.4543 6.8155 6.8155 6.8240 6.8240 8.3283 8.3283 8.3394 8.3394 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5949 0.5138 ( 10375 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2221 -33.2221 -33.2220 -33.2220 -25.5463 -25.5463 -25.5463 -25.5463 -25.5083 -25.5083 -25.5082 -25.5082 -11.8480 -11.8480 -11.7973 -11.7973 -11.5269 -11.5269 -11.4961 -11.4961 -10.9145 -10.9145 -10.8267 -10.8267 -10.7704 -10.7704 -10.6920 -10.6920 -1.6113 -1.6113 -1.5016 -1.5016 -1.1659 -1.1659 -1.0360 -1.0360 -0.6735 -0.6735 -0.6160 -0.6160 -0.3875 -0.3875 -0.1904 -0.1904 -0.1032 -0.1032 0.0524 0.0524 0.2448 0.2448 0.4080 0.4080 0.5025 0.5025 0.6139 0.6139 0.7553 0.7553 0.8972 0.8972 0.9626 0.9626 1.0263 1.0263 1.3585 1.3585 1.4536 1.4536 1.5684 1.5684 1.6548 1.6548 1.7545 1.7545 1.7938 1.7938 6.0395 6.0395 6.1538 6.1538 6.3550 6.3550 6.4692 6.4692 6.7189 6.7189 6.7857 6.7857 8.3232 8.3232 8.4616 8.4616 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 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.5949-0.4113 ( 10386 PWs) bands (ev): -58.9129 -58.9129 -58.9129 -58.9129 -33.2221 -33.2221 -33.2221 -33.2221 -25.5464 -25.5464 -25.5463 -25.5463 -25.5083 -25.5083 -25.5083 -25.5083 -11.7925 -11.7925 -11.7921 -11.7921 -11.5391 -11.5391 -11.5384 -11.5384 -10.8936 -10.8936 -10.8911 -10.8911 -10.7158 -10.7158 -10.7136 -10.7136 -1.5701 -1.5701 -1.5699 -1.5699 -1.1560 -1.1560 -1.1556 -1.1556 -0.6391 -0.6391 -0.6217 -0.6217 -0.2182 -0.2182 -0.2088 -0.2088 -0.0517 -0.0517 -0.0088 -0.0088 0.2299 0.2299 0.2582 0.2582 0.5319 0.5319 0.5376 0.5376 0.8544 0.8544 0.8772 0.8772 0.9764 0.9764 0.9923 0.9923 1.4585 1.4585 1.4598 1.4598 1.6445 1.6445 1.6560 1.6560 1.8338 1.8338 1.8399 1.8399 6.0713 6.0713 6.0731 6.0731 6.3559 6.3559 6.3650 6.3650 6.6747 6.6747 6.6768 6.6768 8.3937 8.3937 8.4036 8.4036 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 0.0000 0.0000 0.0000 0.0000 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 4.5011 ev ! total energy = -528.52617207 Ry Harris-Foulkes estimate = -528.52617208 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -197.07922634 Ry hartree contribution = 122.27023352 Ry xc contribution = -169.82051445 Ry ewald contribution = -283.89666481 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file HfCl4.save init_run : 2.98s CPU 3.10s WALL ( 1 calls) electrons : 88.28s CPU 89.28s WALL ( 1 calls) Called by init_run: wfcinit : 2.30s CPU 2.37s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 74.25s CPU 75.10s WALL ( 11 calls) sum_band : 12.48s CPU 12.59s WALL ( 11 calls) v_of_rho : 0.05s CPU 0.06s WALL ( 11 calls) v_h : 0.00s CPU 0.00s WALL ( 11 calls) v_xc : 0.05s CPU 0.05s WALL ( 11 calls) newd : 1.53s CPU 1.57s WALL ( 11 calls) mix_rho : 0.04s CPU 0.04s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.26s CPU 0.21s WALL ( 460 calls) cegterg : 71.03s CPU 71.73s WALL ( 220 calls) Called by sum_band: sum_band:bec : 2.54s CPU 2.52s WALL ( 220 calls) addusdens : 0.71s CPU 0.72s WALL ( 11 calls) Called by *egterg: h_psi : 47.80s CPU 48.45s WALL ( 859 calls) s_psi : 4.31s CPU 4.26s WALL ( 859 calls) g_psi : 0.04s CPU 0.06s WALL ( 619 calls) cdiaghg : 14.32s CPU 14.27s WALL ( 819 calls) cegterg:over : 2.58s CPU 2.61s WALL ( 619 calls) cegterg:upda : 1.58s CPU 1.63s WALL ( 619 calls) cegterg:last : 0.61s CPU 0.67s WALL ( 220 calls) cdiaghg:chol : 0.67s CPU 0.65s WALL ( 819 calls) cdiaghg:inve : 0.43s CPU 0.42s WALL ( 819 calls) cdiaghg:para : 0.81s CPU 0.87s WALL ( 1638 calls) Called by h_psi: h_psi:vloc : 38.88s CPU 39.44s WALL ( 859 calls) h_psi:vnl : 8.84s CPU 8.89s WALL ( 859 calls) add_vuspsi : 4.80s CPU 4.81s WALL ( 859 calls) General routines calbec : 5.51s CPU 5.60s WALL ( 1079 calls) fft : 0.13s CPU 0.14s WALL ( 335 calls) ffts : 0.03s CPU 0.03s WALL ( 88 calls) fftw : 44.64s CPU 45.30s WALL ( 268772 calls) interpolate : 0.08s CPU 0.07s WALL ( 88 calls) Parallel routines fft_scatter : 27.80s CPU 28.08s WALL ( 269195 calls) PWSCF : 1m37.11s CPU 1m41.04s WALL This run was terminated on: 6:34:20 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=