Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:14:56 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 118 85 23 5348 3272 457 Max 119 86 24 5353 3296 461 Sum 4257 3085 829 192611 118237 16489 bravais-lattice index = 14 lattice parameter (alat) = 14.2013 a.u. unit-cell volume = 2630.0651 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 168.00 number of Kohn-Sham states= 202 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)= 14.201291 celldm(2)= 1.000000 celldm(3)= 0.918297 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.918297 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.088973 ) 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 Al read from file: /users/gautes/Pseudo/Al.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: d344aa71f13a435d235890da883ec65e Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1135 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) Al 3.00 26.98150 Al( 1.00) 8 Sym. Ops., with inversion, found (note: 8 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [1,1,0] cryst. s( 3) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 3) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 180 deg rotation - cart. axis [1,-1,0] cryst. s( 4) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 4) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s( 7) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 -1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s( 8) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [1,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,-1,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [1,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,-1,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3629909), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3629909), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3629909), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3629909), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1481481 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.2962963 k( 5) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 7) = ( -0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 8) = ( -0.3333333 0.3333333 -0.3333333), wk = 0.1481481 Dense grid: 192611 G-vectors FFT dimensions: ( 75, 75, 72) Smooth grid: 118237 G-vectors FFT dimensions: ( 64, 64, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 2.58 Mb ( 836, 202) NL pseudopotentials 4.34 Mb ( 418, 680) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.04 Mb ( 5350) G-vector shells 0.02 Mb ( 2506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 10.31 Mb ( 836, 808) Each subspace H/S matrix 0.62 Mb ( 202, 202) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 1.37 Mb ( 11250, 8) Initial potential from superposition of free atoms starting charge 167.96014, renormalised to 168.00000 Starting wfc are 304 randomized atomic wfcs total cpu time spent up to now is 8.8 secs per-process dynamical memory: 64.9 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.5 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.11E-04, avg # of iterations = 3.1 total cpu time spent up to now is 32.5 secs total energy = -1542.47467642 Ry Harris-Foulkes estimate = -1542.97496349 Ry estimated scf accuracy < 0.74774155 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 6.0 total cpu time spent up to now is 53.2 secs total energy = -1542.09999485 Ry Harris-Foulkes estimate = -1543.13980124 Ry estimated scf accuracy < 3.03494417 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.45E-04, avg # of iterations = 6.0 total cpu time spent up to now is 71.9 secs total energy = -1542.67667682 Ry Harris-Foulkes estimate = -1542.84679475 Ry estimated scf accuracy < 0.59901376 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.57E-04, avg # of iterations = 3.0 total cpu time spent up to now is 83.8 secs total energy = -1542.72601595 Ry Harris-Foulkes estimate = -1542.76315313 Ry estimated scf accuracy < 0.11378196 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.77E-05, avg # of iterations = 4.8 total cpu time spent up to now is 99.5 secs total energy = -1542.74676062 Ry Harris-Foulkes estimate = -1542.75594869 Ry estimated scf accuracy < 0.03244813 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.1 total cpu time spent up to now is 111.8 secs total energy = -1542.75047139 Ry Harris-Foulkes estimate = -1542.75088036 Ry estimated scf accuracy < 0.00092367 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.50E-07, avg # of iterations = 8.5 total cpu time spent up to now is 136.1 secs total energy = -1542.75072973 Ry Harris-Foulkes estimate = -1542.75103130 Ry estimated scf accuracy < 0.00091167 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 3.1 total cpu time spent up to now is 148.6 secs total energy = -1542.75083520 Ry Harris-Foulkes estimate = -1542.75103192 Ry estimated scf accuracy < 0.00098693 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.43E-07, avg # of iterations = 2.0 total cpu time spent up to now is 159.4 secs total energy = -1542.75092209 Ry Harris-Foulkes estimate = -1542.75092656 Ry estimated scf accuracy < 0.00001256 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 5.0 total cpu time spent up to now is 176.0 secs total energy = -1542.75092877 Ry Harris-Foulkes estimate = -1542.75093257 Ry estimated scf accuracy < 0.00001333 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.48E-09, avg # of iterations = 3.1 total cpu time spent up to now is 188.4 secs total energy = -1542.75092986 Ry Harris-Foulkes estimate = -1542.75093209 Ry estimated scf accuracy < 0.00001066 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.34E-09, avg # of iterations = 2.0 total cpu time spent up to now is 199.2 secs total energy = -1542.75093071 Ry Harris-Foulkes estimate = -1542.75093085 Ry estimated scf accuracy < 0.00000058 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.47E-10, avg # of iterations = 4.1 total cpu time spent up to now is 213.9 secs total energy = -1542.75093085 Ry Harris-Foulkes estimate = -1542.75093093 Ry estimated scf accuracy < 0.00000025 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.51E-10, avg # of iterations = 2.2 total cpu time spent up to now is 225.6 secs total energy = -1542.75093088 Ry Harris-Foulkes estimate = -1542.75093089 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.58E-11, avg # of iterations = 3.0 total cpu time spent up to now is 238.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14861 PWs) bands (ev): -49.3627 -49.3627 -49.3606 -49.3606 -49.3545 -49.3545 -49.3545 -49.3545 -49.1743 -49.1743 -49.1743 -49.1743 -49.1742 -49.1742 -49.1732 -49.1732 -49.1432 -49.1432 -49.1422 -49.1422 -49.1392 -49.1392 -49.1392 -49.1392 -23.6749 -23.6749 -23.6732 -23.6732 -23.6730 -23.6730 -23.6470 -23.6470 -23.5184 -23.5184 -23.5178 -23.5178 -23.5131 -23.5131 -23.5125 -23.5125 -23.4733 -23.4733 -23.4723 -23.4723 -23.4614 -23.4614 -23.4321 -23.4321 -16.0775 -16.0775 -16.0688 -16.0688 -16.0636 -16.0636 -15.9963 -15.9963 -15.9864 -15.9864 -15.9650 -15.9650 -15.9269 -15.9269 -15.8823 -15.8823 -15.8546 -15.8546 -15.8525 -15.8525 -15.8458 -15.8458 -15.8435 -15.8435 -15.8409 -15.8409 -15.8090 -15.8090 -15.8070 -15.8070 -15.7645 -15.7645 -15.7099 -15.7099 -15.7036 -15.7036 -15.7017 -15.7017 -15.7007 -15.7007 -15.6882 -15.6882 -15.6722 -15.6722 -15.5978 -15.5978 -15.5900 -15.5900 3.5508 3.5508 5.5216 5.5216 6.4523 6.4523 6.4978 6.4978 6.5922 6.5922 6.7891 6.7891 7.5278 7.5278 8.2276 8.2276 8.4219 8.4219 8.5828 8.5828 8.6653 8.6653 8.7728 8.7728 8.7936 8.7936 8.8753 8.8753 8.9105 8.9105 9.8367 9.8367 9.8368 9.8368 9.8992 9.8992 9.9020 9.9020 10.1155 10.1155 10.7470 10.7470 10.9015 10.9015 11.1474 11.1474 11.1849 11.1849 11.2006 11.2006 11.2266 11.2266 11.2911 11.2911 11.4159 11.4159 11.8053 11.8053 11.8168 11.8168 11.8750 11.8750 12.0105 12.0105 12.1504 12.1504 12.5110 12.5110 12.5173 12.5173 12.5442 12.5442 12.5662 12.5662 12.5903 12.5903 12.6762 12.6762 12.7308 12.7308 12.8389 12.8389 12.8911 12.8911 12.9135 12.9135 13.1319 13.1319 13.4552 13.4552 13.5388 13.5388 14.2445 14.2445 14.2721 14.2721 14.4878 14.4878 14.5668 14.5668 14.5763 14.5763 14.6396 14.6396 14.8401 14.8402 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8280 0.8280 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3630 ( 14753 PWs) bands (ev): -49.3606 -49.3606 -49.3590 -49.3590 -49.3565 -49.3565 -49.3560 -49.3560 -49.1741 -49.1741 -49.1741 -49.1741 -49.1738 -49.1738 -49.1733 -49.1733 -49.1431 -49.1431 -49.1426 -49.1426 -49.1393 -49.1393 -49.1393 -49.1393 -23.6735 -23.6735 -23.6733 -23.6733 -23.6676 -23.6676 -23.6538 -23.6538 -23.5149 -23.5149 -23.5147 -23.5147 -23.5091 -23.5091 -23.5081 -23.5081 -23.4759 -23.4759 -23.4754 -23.4754 -23.4577 -23.4577 -23.4422 -23.4422 -16.0540 -16.0540 -16.0388 -16.0388 -16.0372 -16.0372 -16.0137 -16.0137 -15.9887 -15.9887 -15.9743 -15.9743 -15.9712 -15.9712 -15.9269 -15.9269 -15.8462 -15.8462 -15.8422 -15.8422 -15.8420 -15.8420 -15.8286 -15.8286 -15.8087 -15.8087 -15.7873 -15.7873 -15.7650 -15.7650 -15.7407 -15.7407 -15.7359 -15.7359 -15.7316 -15.7316 -15.7062 -15.7062 -15.6919 -15.6919 -15.6775 -15.6775 -15.6758 -15.6758 -15.6404 -15.6404 -15.6289 -15.6289 3.9736 3.9736 5.0611 5.0611 6.0522 6.0522 6.3473 6.3473 6.7514 6.7514 6.7850 6.7850 7.8279 7.8279 7.8481 7.8481 8.4517 8.4517 8.6517 8.6517 8.7327 8.7327 8.9780 8.9780 9.2558 9.2558 9.6298 9.6298 9.7091 9.7091 9.7395 9.7395 9.7622 9.7622 9.8363 9.8363 9.8699 9.8699 10.2574 10.2574 10.4313 10.4313 10.9976 10.9976 11.0813 11.0813 11.1167 11.1167 11.1197 11.1197 11.4560 11.4560 11.5050 11.5050 11.5186 11.5186 11.6830 11.6830 11.7149 11.7149 11.7620 11.7620 11.7855 11.7855 11.8598 11.8598 11.8783 11.8783 12.0415 12.0415 12.1689 12.1689 12.2829 12.2829 12.3544 12.3544 12.5420 12.5420 12.6758 12.6758 12.6900 12.6900 12.7748 12.7748 12.9318 12.9318 13.1440 13.1440 13.7685 13.7685 13.9467 13.9467 14.0016 14.0016 14.1308 14.1308 14.2627 14.2627 14.2733 14.2733 14.8034 14.8034 14.8294 14.8294 14.9957 14.9957 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.5537 0.5537 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 14751 PWs) bands (ev): -49.3621 -49.3621 -49.3611 -49.3611 -49.3544 -49.3544 -49.3544 -49.3544 -49.1743 -49.1743 -49.1742 -49.1742 -49.1740 -49.1740 -49.1735 -49.1735 -49.1430 -49.1430 -49.1425 -49.1425 -49.1391 -49.1391 -49.1390 -49.1390 -23.6743 -23.6743 -23.6733 -23.6733 -23.6672 -23.6672 -23.6545 -23.6545 -23.5173 -23.5173 -23.5166 -23.5166 -23.5127 -23.5127 -23.5120 -23.5120 -23.4719 -23.4719 -23.4707 -23.4707 -23.4559 -23.4559 -23.4402 -23.4402 -16.0610 -16.0610 -16.0529 -16.0529 -16.0421 -16.0421 -16.0151 -16.0151 -15.9998 -15.9998 -15.9817 -15.9817 -15.9686 -15.9686 -15.9169 -15.9169 -15.8526 -15.8526 -15.8482 -15.8482 -15.8321 -15.8321 -15.8251 -15.8251 -15.8138 -15.8138 -15.7982 -15.7982 -15.7785 -15.7785 -15.7653 -15.7653 -15.7366 -15.7366 -15.7155 -15.7155 -15.7027 -15.7027 -15.6976 -15.6976 -15.6665 -15.6665 -15.6477 -15.6477 -15.6206 -15.6206 -15.6070 -15.6070 3.9027 3.9027 4.8171 4.8171 6.6402 6.6402 6.6770 6.6770 6.7448 6.7448 6.8505 6.8505 7.6102 7.6102 7.6999 7.6999 7.9721 7.9721 8.0946 8.0946 8.1892 8.1892 8.7213 8.7213 8.9870 8.9870 9.4797 9.4797 9.6241 9.6241 9.7430 9.7430 10.1880 10.1880 10.3915 10.3915 10.4491 10.4491 10.4631 10.4631 10.6305 10.6305 10.8459 10.8459 10.8702 10.8702 10.9579 10.9579 11.2193 11.2193 11.2450 11.2450 11.2951 11.2951 11.2979 11.2979 11.4267 11.4267 11.4567 11.4567 11.7249 11.7249 11.8146 11.8146 11.9180 11.9180 12.0234 12.0234 12.1602 12.1602 12.3267 12.3267 12.5986 12.5986 12.7634 12.7634 12.7908 12.7908 13.0239 13.0239 13.2241 13.2241 13.3259 13.3259 13.6420 13.6420 13.7663 13.7663 13.8306 13.8306 13.9792 13.9792 14.0190 14.0190 14.1185 14.1185 14.2557 14.2557 14.3073 14.3073 14.4981 14.4981 14.6922 14.6922 14.7372 14.7372 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7009 0.7009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3630 ( 14794 PWs) bands (ev): -49.3602 -49.3602 -49.3594 -49.3594 -49.3564 -49.3564 -49.3561 -49.3561 -49.1741 -49.1741 -49.1740 -49.1740 -49.1739 -49.1739 -49.1735 -49.1735 -49.1431 -49.1431 -49.1428 -49.1428 -49.1392 -49.1392 -49.1392 -49.1392 -23.6722 -23.6722 -23.6694 -23.6694 -23.6690 -23.6690 -23.6594 -23.6594 -23.5135 -23.5135 -23.5128 -23.5128 -23.5090 -23.5090 -23.5085 -23.5085 -23.4743 -23.4743 -23.4732 -23.4732 -23.4573 -23.4573 -23.4484 -23.4484 -16.0535 -16.0535 -16.0437 -16.0437 -16.0171 -16.0171 -16.0135 -16.0135 -15.9986 -15.9986 -15.9800 -15.9800 -15.9713 -15.9713 -15.9343 -15.9343 -15.8431 -15.8431 -15.8340 -15.8340 -15.8289 -15.8289 -15.8241 -15.8241 -15.8050 -15.8050 -15.7973 -15.7973 -15.7773 -15.7773 -15.7546 -15.7546 -15.7402 -15.7402 -15.7194 -15.7194 -15.7079 -15.7079 -15.6828 -15.6828 -15.6792 -15.6792 -15.6684 -15.6684 -15.6519 -15.6519 -15.6294 -15.6294 4.2982 4.2982 5.0200 5.0200 5.6493 5.6493 6.0952 6.0952 6.9242 6.9242 6.9855 6.9855 7.5970 7.5970 7.7427 7.7427 8.1174 8.1174 8.2095 8.2095 8.9735 8.9735 9.0779 9.0779 9.2814 9.2814 9.4120 9.4120 9.5786 9.5786 10.0167 10.0167 10.1211 10.1211 10.3268 10.3268 10.5017 10.5017 10.5939 10.5939 10.8137 10.8137 10.8812 10.8812 10.9543 10.9543 11.0215 11.0215 11.0589 11.0589 11.2043 11.2043 11.3233 11.3233 11.4092 11.4092 11.5798 11.5798 11.6026 11.6026 11.7544 11.7544 11.8147 11.8147 11.8485 11.8485 11.9338 11.9338 12.0184 12.0184 12.0906 12.0906 12.1951 12.1951 12.3285 12.3285 12.3607 12.3607 12.6804 12.6804 12.7449 12.7449 12.8722 12.8722 13.2285 13.2285 13.3013 13.3013 13.6459 13.6459 13.8185 13.8185 13.9655 13.9655 14.0719 14.0719 14.2908 14.2908 14.3625 14.3625 14.5539 14.5539 14.7981 14.7981 14.8941 14.8941 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9974 0.9974 0.1533 0.1533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 14740 PWs) bands (ev): -49.3619 -49.3619 -49.3614 -49.3614 -49.3544 -49.3544 -49.3544 -49.3544 -49.1745 -49.1745 -49.1744 -49.1744 -49.1737 -49.1737 -49.1734 -49.1734 -49.1430 -49.1430 -49.1427 -49.1427 -49.1390 -49.1390 -49.1390 -49.1390 -23.6740 -23.6740 -23.6735 -23.6735 -23.6645 -23.6645 -23.6582 -23.6582 -23.5173 -23.5173 -23.5153 -23.5153 -23.5133 -23.5133 -23.5114 -23.5114 -23.4690 -23.4690 -23.4654 -23.4654 -23.4574 -23.4574 -23.4468 -23.4468 -16.0548 -16.0548 -16.0499 -16.0499 -16.0319 -16.0319 -16.0281 -16.0281 -16.0216 -16.0216 -15.9962 -15.9962 -15.9373 -15.9373 -15.9008 -15.9008 -15.8670 -15.8670 -15.8596 -15.8596 -15.8269 -15.8269 -15.8056 -15.8056 -15.8012 -15.8012 -15.7932 -15.7932 -15.7770 -15.7770 -15.7631 -15.7631 -15.7518 -15.7518 -15.7337 -15.7337 -15.7004 -15.7004 -15.6940 -15.6940 -15.6869 -15.6869 -15.6636 -15.6636 -15.6099 -15.6099 -15.5912 -15.5912 4.2200 4.2200 4.8215 4.8215 5.8474 5.8474 6.3229 6.3229 6.8814 6.8814 6.9434 6.9434 7.6660 7.6660 7.8435 7.8435 7.9349 7.9349 8.2016 8.2016 8.3236 8.3236 8.3654 8.3654 9.3710 9.3710 9.6164 9.6164 9.8955 9.8955 9.9928 9.9928 10.0330 10.0330 10.3907 10.3907 10.4535 10.4535 10.5968 10.5968 10.7763 10.7763 10.9078 10.9078 10.9465 10.9465 10.9669 10.9669 11.0620 11.0620 11.2419 11.2419 11.3190 11.3190 11.3886 11.3886 11.4535 11.4535 11.5223 11.5223 11.5656 11.5656 11.6447 11.6447 11.8216 11.8216 11.8902 11.8902 12.0127 12.0127 12.0356 12.0356 12.3970 12.3970 12.7160 12.7160 12.7774 12.7774 12.9425 12.9425 13.1933 13.1933 13.5141 13.5141 13.6292 13.6292 13.7440 13.7440 13.8687 13.8687 14.0710 14.0710 14.0975 14.0975 14.2182 14.2182 14.3623 14.3623 14.4508 14.4508 14.5730 14.5730 14.6221 14.6221 14.6582 14.6582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3333 0.3630 ( 14756 PWs) bands (ev): -49.3600 -49.3600 -49.3596 -49.3596 -49.3563 -49.3563 -49.3562 -49.3562 -49.1743 -49.1743 -49.1742 -49.1742 -49.1735 -49.1735 -49.1734 -49.1734 -49.1431 -49.1431 -49.1430 -49.1430 -49.1391 -49.1391 -49.1391 -49.1391 -23.6722 -23.6722 -23.6705 -23.6705 -23.6662 -23.6662 -23.6616 -23.6616 -23.5144 -23.5144 -23.5125 -23.5125 -23.5078 -23.5078 -23.5060 -23.5060 -23.4721 -23.4721 -23.4708 -23.4708 -23.4587 -23.4587 -23.4533 -23.4533 -16.0538 -16.0538 -16.0480 -16.0480 -16.0185 -16.0185 -16.0105 -16.0105 -15.9997 -15.9997 -15.9828 -15.9828 -15.9571 -15.9571 -15.9296 -15.9296 -15.8506 -15.8506 -15.8444 -15.8444 -15.8230 -15.8230 -15.8181 -15.8181 -15.7994 -15.7994 -15.7897 -15.7897 -15.7807 -15.7807 -15.7652 -15.7652 -15.7299 -15.7299 -15.7227 -15.7227 -15.7138 -15.7138 -15.6924 -15.6924 -15.6843 -15.6843 -15.6778 -15.6778 -15.6373 -15.6373 -15.6252 -15.6252 4.5842 4.5842 5.0495 5.0495 5.8729 5.8729 6.1201 6.1201 6.1920 6.1920 6.7109 6.7109 7.1469 7.1469 7.4091 7.4091 8.3255 8.3255 8.8051 8.8051 8.9096 8.9096 9.2176 9.2176 9.5132 9.5132 9.5582 9.5582 9.9465 9.9465 10.0520 10.0520 10.1673 10.1673 10.2229 10.2229 10.4926 10.4926 10.7490 10.7490 10.7907 10.7907 10.8668 10.8668 10.9682 10.9682 11.0407 11.0407 11.2060 11.2060 11.2593 11.2593 11.3293 11.3293 11.3773 11.3773 11.4410 11.4410 11.5552 11.5552 11.7130 11.7130 11.7540 11.7540 11.8054 11.8054 11.9191 11.9191 11.9495 11.9495 12.0191 12.0191 12.0886 12.0886 12.2370 12.2370 12.2676 12.2676 12.4060 12.4060 12.7002 12.7002 12.8472 12.8472 12.9394 12.9394 13.1143 13.1143 13.9907 13.9907 14.1201 14.1201 14.1758 14.1758 14.2852 14.2852 14.5053 14.5053 14.6224 14.6224 14.6567 14.6567 14.8622 14.8622 14.9018 14.9018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0082 0.0082 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.0000 ( 14740 PWs) bands (ev): -49.3619 -49.3619 -49.3614 -49.3614 -49.3544 -49.3544 -49.3544 -49.3544 -49.1745 -49.1745 -49.1744 -49.1744 -49.1737 -49.1737 -49.1734 -49.1734 -49.1430 -49.1430 -49.1427 -49.1427 -49.1390 -49.1390 -49.1390 -49.1390 -23.6740 -23.6740 -23.6735 -23.6735 -23.6645 -23.6645 -23.6582 -23.6582 -23.5173 -23.5173 -23.5153 -23.5153 -23.5133 -23.5133 -23.5114 -23.5114 -23.4691 -23.4691 -23.4654 -23.4654 -23.4574 -23.4574 -23.4468 -23.4468 -16.0548 -16.0548 -16.0499 -16.0499 -16.0319 -16.0319 -16.0281 -16.0281 -16.0216 -16.0216 -15.9962 -15.9962 -15.9373 -15.9373 -15.9008 -15.9008 -15.8670 -15.8670 -15.8596 -15.8596 -15.8269 -15.8269 -15.8056 -15.8056 -15.8012 -15.8012 -15.7932 -15.7932 -15.7770 -15.7770 -15.7631 -15.7631 -15.7518 -15.7518 -15.7337 -15.7337 -15.7004 -15.7004 -15.6940 -15.6940 -15.6870 -15.6870 -15.6636 -15.6636 -15.6099 -15.6099 -15.5912 -15.5912 4.2200 4.2200 4.8215 4.8215 5.8473 5.8473 6.3229 6.3229 6.8814 6.8814 6.9434 6.9434 7.6660 7.6660 7.8435 7.8435 7.9349 7.9349 8.2016 8.2016 8.3236 8.3236 8.3654 8.3654 9.3710 9.3710 9.6164 9.6164 9.8955 9.8955 9.9927 9.9927 10.0330 10.0330 10.3907 10.3907 10.4535 10.4535 10.5969 10.5969 10.7763 10.7763 10.9078 10.9078 10.9465 10.9465 10.9669 10.9669 11.0620 11.0620 11.2419 11.2419 11.3190 11.3190 11.3886 11.3886 11.4535 11.4535 11.5223 11.5223 11.5656 11.5656 11.6447 11.6447 11.8216 11.8216 11.8902 11.8902 12.0127 12.0127 12.0356 12.0356 12.3970 12.3970 12.7160 12.7160 12.7774 12.7774 12.9425 12.9425 13.1933 13.1933 13.5141 13.5141 13.6292 13.6292 13.7440 13.7440 13.8687 13.8687 14.0710 14.0710 14.0975 14.0975 14.2182 14.2182 14.3623 14.3623 14.4508 14.4508 14.5730 14.5730 14.6221 14.6221 14.6582 14.6582 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.3333 0.3333-0.3630 ( 14756 PWs) bands (ev): -49.3600 -49.3600 -49.3596 -49.3596 -49.3563 -49.3563 -49.3562 -49.3562 -49.1743 -49.1743 -49.1742 -49.1742 -49.1735 -49.1735 -49.1734 -49.1734 -49.1431 -49.1431 -49.1430 -49.1430 -49.1391 -49.1391 -49.1391 -49.1391 -23.6722 -23.6722 -23.6705 -23.6705 -23.6662 -23.6662 -23.6616 -23.6616 -23.5144 -23.5144 -23.5125 -23.5125 -23.5077 -23.5077 -23.5061 -23.5061 -23.4721 -23.4721 -23.4708 -23.4708 -23.4587 -23.4587 -23.4533 -23.4533 -16.0538 -16.0538 -16.0480 -16.0480 -16.0185 -16.0185 -16.0105 -16.0105 -15.9997 -15.9997 -15.9828 -15.9828 -15.9571 -15.9571 -15.9296 -15.9296 -15.8506 -15.8506 -15.8444 -15.8444 -15.8230 -15.8230 -15.8181 -15.8181 -15.7994 -15.7994 -15.7897 -15.7897 -15.7807 -15.7807 -15.7652 -15.7652 -15.7299 -15.7299 -15.7227 -15.7227 -15.7138 -15.7138 -15.6924 -15.6924 -15.6843 -15.6843 -15.6778 -15.6778 -15.6373 -15.6373 -15.6252 -15.6252 4.5842 4.5842 5.0495 5.0495 5.8729 5.8729 6.1201 6.1201 6.1920 6.1920 6.7109 6.7109 7.1469 7.1469 7.4091 7.4091 8.3255 8.3255 8.8051 8.8051 8.9096 8.9096 9.2176 9.2176 9.5132 9.5132 9.5582 9.5582 9.9465 9.9465 10.0520 10.0520 10.1673 10.1673 10.2229 10.2229 10.4926 10.4926 10.7490 10.7490 10.7908 10.7908 10.8668 10.8668 10.9682 10.9682 11.0407 11.0407 11.2060 11.2060 11.2593 11.2593 11.3293 11.3293 11.3773 11.3773 11.4410 11.4410 11.5552 11.5552 11.7130 11.7130 11.7541 11.7541 11.8054 11.8054 11.9191 11.9191 11.9495 11.9495 12.0191 12.0191 12.0886 12.0886 12.2370 12.2370 12.2676 12.2676 12.4060 12.4060 12.7002 12.7002 12.8472 12.8472 12.9394 12.9394 13.1143 13.1143 13.9907 13.9907 14.1201 14.1201 14.1758 14.1758 14.2852 14.2852 14.5053 14.5053 14.6224 14.6224 14.6567 14.6567 14.8622 14.8622 14.9018 14.9018 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9978 0.9978 0.0082 0.0082 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 12.1718 ev ! total energy = -1542.75093088 Ry Harris-Foulkes estimate = -1542.75093089 Ry estimated scf accuracy < 9.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -308.41431957 Ry hartree contribution = 210.52534361 Ry xc contribution = -519.71102783 Ry ewald contribution = -925.15030325 Ry smearing contrib. (-TS) = -0.00062384 Ry convergence has been achieved in 15 iterations Writing output data file Hf3Al2.save init_run : 5.73s CPU 6.05s WALL ( 1 calls) electrons : 221.61s CPU 229.40s WALL ( 1 calls) Called by init_run: wfcinit : 5.11s CPU 5.29s WALL ( 1 calls) potinit : 0.06s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 193.08s CPU 197.72s WALL ( 16 calls) sum_band : 23.86s CPU 25.47s WALL ( 16 calls) v_of_rho : 0.13s CPU 0.13s WALL ( 16 calls) v_h : 0.00s CPU 0.01s WALL ( 16 calls) v_xc : 0.13s CPU 0.12s WALL ( 16 calls) newd : 4.58s CPU 6.16s WALL ( 16 calls) mix_rho : 0.15s CPU 0.15s WALL ( 16 calls) Called by c_bands: init_us_2 : 0.72s CPU 0.72s WALL ( 264 calls) cegterg : 181.58s CPU 186.03s WALL ( 128 calls) Called by sum_band: sum_band:bec : 3.33s CPU 3.35s WALL ( 128 calls) addusdens : 1.92s CPU 3.38s WALL ( 16 calls) Called by *egterg: h_psi : 92.93s CPU 93.81s WALL ( 629 calls) s_psi : 21.20s CPU 21.15s WALL ( 629 calls) g_psi : 0.19s CPU 0.24s WALL ( 493 calls) cdiaghg : 47.14s CPU 47.92s WALL ( 613 calls) cegterg:over : 9.43s CPU 9.41s WALL ( 493 calls) cegterg:upda : 7.76s CPU 7.74s WALL ( 493 calls) cegterg:last : 3.08s CPU 3.09s WALL ( 128 calls) cdiaghg:chol : 3.12s CPU 3.23s WALL ( 613 calls) cdiaghg:inve : 2.50s CPU 2.53s WALL ( 613 calls) cdiaghg:para : 4.54s CPU 4.57s WALL ( 1226 calls) Called by h_psi: h_psi:vloc : 59.50s CPU 59.96s WALL ( 629 calls) h_psi:vnl : 32.88s CPU 33.29s WALL ( 629 calls) add_vuspsi : 17.72s CPU 18.00s WALL ( 629 calls) General routines calbec : 20.86s CPU 21.01s WALL ( 757 calls) fft : 0.28s CPU 0.29s WALL ( 490 calls) ffts : 0.06s CPU 0.05s WALL ( 128 calls) fftw : 66.62s CPU 67.33s WALL ( 321324 calls) interpolate : 0.13s CPU 0.13s WALL ( 128 calls) Parallel routines fft_scatter : 21.22s CPU 21.70s WALL ( 321942 calls) PWSCF : 3m52.39s CPU 4m 2.90s WALL This run was terminated on: 19:18:59 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=