Program PWSCF v.5.3.0 (svn rev. 11974) starts on 27Jan2017 at 19:33: 8 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 60 60 17 3614 3614 549 Max 61 61 18 3621 3621 554 Sum 2169 2169 623 130169 130169 19825 bravais-lattice index = 14 lattice parameter (alat) = 7.0269 a.u. unit-cell volume = 2725.5986 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 88.00 number of Kohn-Sham states= 106 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 7.026946 celldm(2)= 2.772704 celldm(3)= 2.833078 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 2.772704 0.000000 ) a(3) = ( 0.000000 0.000000 2.833078 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.360659 -0.000000 ) b(3) = ( 0.000000 0.000000 0.352973 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) As 5.00 74.92160 As( 1.00) 8 Sym. Ops., with inversion, found ( 6 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.3863520 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4165389 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.3863520 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4165389 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 1.3863520 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 1.4165389 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 1.3863520 ) ( 0.0000000 0.0000000 1.0000000 ) ( 1.4165389 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] 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 [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.1176577), wk = 0.0370370 k( 3) = ( 0.0000000 0.1202196 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.1202196 0.1176577), wk = 0.0740741 k( 5) = ( 0.1666667 -0.0000000 -0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 -0.0000000 0.1176577), wk = 0.0740741 k( 7) = ( 0.1666667 0.1202196 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.1202196 0.1176577), wk = 0.1481481 k( 9) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 -0.0000000 0.1176577), wk = 0.0740741 k( 11) = ( 0.3333333 0.1202196 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.1202196 0.1176577), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.1176577), wk = 0.0370370 k( 15) = ( -0.5000000 0.1202196 0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.1202196 0.1176577), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0185185 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0370370 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0370370 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.1666667 0.0000000 0.0000000), wk = 0.0370370 k( 6) = ( 0.1666667 0.0000000 0.3333333), wk = 0.0740741 k( 7) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.1666667 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0370370 k( 10) = ( 0.3333333 0.0000000 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 12) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 13) = ( -0.5000000 0.0000000 -0.0000000), wk = 0.0185185 k( 14) = ( -0.5000000 0.0000000 0.3333333), wk = 0.0370370 k( 15) = ( -0.5000000 0.3333333 -0.0000000), wk = 0.0370370 k( 16) = ( -0.5000000 0.3333333 0.3333333), wk = 0.0740741 Dense grid: 130169 G-vectors FFT dimensions: ( 32, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.57 Mb ( 970, 106) NL pseudopotentials 2.25 Mb ( 485, 304) Each V/rho on FFT grid 0.13 Mb ( 8640) Each G-vector array 0.03 Mb ( 3616) G-vector shells 0.01 Mb ( 1794) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.28 Mb ( 970, 424) Each subspace H/S matrix 0.17 Mb ( 106, 106) Each matrix 0.98 Mb ( 304, 2, 106) Arrays for rho mixing 1.05 Mb ( 8640, 8) Initial potential from superposition of free atoms starting charge 87.97221, renormalised to 88.00000 Starting wfc are 280 randomized atomic wfcs total cpu time spent up to now is 7.7 secs per-process dynamical memory: 42.6 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.44E-04, avg # of iterations = 2.0 total cpu time spent up to now is 24.2 secs total energy = -282.28870504 Ry Harris-Foulkes estimate = -282.61350282 Ry estimated scf accuracy < 0.50004918 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 5.8 total cpu time spent up to now is 39.5 secs total energy = -281.91760988 Ry Harris-Foulkes estimate = -282.89088803 Ry estimated scf accuracy < 3.48129509 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 5.2 total cpu time spent up to now is 54.1 secs total energy = -282.38261559 Ry Harris-Foulkes estimate = -282.61053945 Ry estimated scf accuracy < 0.99920756 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 2.4 total cpu time spent up to now is 62.4 secs total energy = -282.47045345 Ry Harris-Foulkes estimate = -282.48205316 Ry estimated scf accuracy < 0.04721432 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.37E-05, avg # of iterations = 5.9 total cpu time spent up to now is 77.7 secs total energy = -282.49248546 Ry Harris-Foulkes estimate = -282.49679236 Ry estimated scf accuracy < 0.02600374 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-05, avg # of iterations = 2.1 total cpu time spent up to now is 84.8 secs total energy = -282.49327538 Ry Harris-Foulkes estimate = -282.49453731 Ry estimated scf accuracy < 0.01137804 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-05, avg # of iterations = 1.6 total cpu time spent up to now is 91.6 secs total energy = -282.49284062 Ry Harris-Foulkes estimate = -282.49383269 Ry estimated scf accuracy < 0.00588303 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.69E-06, avg # of iterations = 4.7 total cpu time spent up to now is 100.7 secs total energy = -282.49369995 Ry Harris-Foulkes estimate = -282.49376245 Ry estimated scf accuracy < 0.00019442 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.21E-07, avg # of iterations = 6.9 total cpu time spent up to now is 116.7 secs total energy = -282.49390794 Ry Harris-Foulkes estimate = -282.49393826 Ry estimated scf accuracy < 0.00012935 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.47E-07, avg # of iterations = 1.6 total cpu time spent up to now is 123.5 secs total energy = -282.49391362 Ry Harris-Foulkes estimate = -282.49391808 Ry estimated scf accuracy < 0.00002091 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.38E-08, avg # of iterations = 5.0 total cpu time spent up to now is 135.8 secs total energy = -282.49392091 Ry Harris-Foulkes estimate = -282.49392225 Ry estimated scf accuracy < 0.00000457 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.20E-09, avg # of iterations = 3.2 total cpu time spent up to now is 144.3 secs total energy = -282.49392162 Ry Harris-Foulkes estimate = -282.49392167 Ry estimated scf accuracy < 0.00000014 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 7.9 total cpu time spent up to now is 160.7 secs total energy = -282.49392183 Ry Harris-Foulkes estimate = -282.49392187 Ry estimated scf accuracy < 0.00000018 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-10, avg # of iterations = 1.8 total cpu time spent up to now is 167.6 secs total energy = -282.49392183 Ry Harris-Foulkes estimate = -282.49392184 Ry estimated scf accuracy < 0.00000004 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 5.0 total cpu time spent up to now is 181.7 secs total energy = -282.49392184 Ry Harris-Foulkes estimate = -282.49392185 Ry estimated scf accuracy < 0.00000004 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.08E-11, avg # of iterations = 1.1 total cpu time spent up to now is 188.3 secs total energy = -282.49392184 Ry Harris-Foulkes estimate = -282.49392185 Ry estimated scf accuracy < 0.00000001 Ry iteration # 17 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-11, avg # of iterations = 3.2 total cpu time spent up to now is 196.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 16277 PWs) bands (ev): -3.1715 -3.1715 -2.5289 -2.5289 -2.4848 -2.4848 -2.3493 -2.3493 -2.3481 -2.3481 -2.1132 -2.1132 -1.9509 -1.9509 -1.8471 -1.8471 3.5087 3.5087 4.0049 4.0049 4.0572 4.0572 4.1150 4.1150 4.3824 4.3824 4.4401 4.4401 4.8159 4.8159 5.2894 5.2894 5.6267 5.6267 5.8417 5.8417 5.9330 5.9330 6.1030 6.1030 6.1787 6.1787 6.2071 6.2071 6.2253 6.2253 6.3747 6.3747 6.5946 6.5946 6.6682 6.6682 6.7608 6.7608 6.7852 6.7852 6.8452 6.8452 7.0292 7.0292 7.1422 7.1422 7.4740 7.4740 7.6966 7.6966 7.8883 7.8883 8.1306 8.1306 8.2432 8.2432 8.5493 8.5493 8.6061 8.6061 8.8032 8.8032 9.1224 9.1224 9.1639 9.1639 9.3318 9.3318 9.4576 9.4576 9.4751 9.4751 9.6056 9.6056 9.7022 9.7022 9.8324 9.8324 9.9005 9.9005 9.9892 9.9892 10.0736 10.0736 10.1680 10.1680 10.1961 10.1961 10.2400 10.2400 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 0.9999 0.9999 0.6295 0.6295 0.3196 0.3196 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1177 ( 16199 PWs) bands (ev): -3.0628 -3.0628 -2.7728 -2.7728 -2.4875 -2.4875 -2.4188 -2.4188 -2.1555 -2.1555 -2.0441 -2.0441 -1.9999 -1.9999 -1.8541 -1.8541 3.5533 3.5533 3.7615 3.7615 4.1779 4.1779 4.3229 4.3229 4.3576 4.3576 4.6085 4.6085 4.7954 4.7954 5.2652 5.2652 5.4702 5.4702 5.6922 5.6922 5.8664 5.8664 5.9875 5.9875 6.1543 6.1543 6.2482 6.2482 6.2771 6.2771 6.3985 6.3985 6.5204 6.5204 6.6041 6.6041 6.7005 6.7005 6.7637 6.7637 7.0257 7.0257 7.2751 7.2751 7.3297 7.3297 7.3885 7.3885 7.5465 7.5465 7.8955 7.8955 8.0085 8.0085 8.2108 8.2108 8.3567 8.3567 8.5777 8.5777 9.1355 9.1355 9.2331 9.2331 9.2538 9.2538 9.2893 9.2893 9.5209 9.5209 9.5545 9.5545 9.5747 9.5747 9.6359 9.6359 9.6988 9.6988 9.8589 9.8589 9.9513 9.9513 10.0061 10.0061 10.0533 10.0533 10.2045 10.2045 10.2867 10.2868 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 0.0159 0.0159 0.0014 0.0014 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 k = 0.0000 0.1202-0.0000 ( 16228 PWs) bands (ev): -3.0683 -3.0683 -2.7984 -2.7984 -2.4169 -2.4169 -2.3537 -2.3537 -2.2300 -2.2300 -2.1694 -2.1694 -1.9097 -1.9097 -1.8478 -1.8478 3.5844 3.5844 3.8504 3.8504 3.9831 3.9831 4.0865 4.0865 4.4285 4.4285 4.6131 4.6131 5.1450 5.1450 5.3000 5.3000 5.4971 5.4971 5.7971 5.7971 5.9783 5.9783 6.0921 6.0921 6.1209 6.1209 6.1469 6.1469 6.1687 6.1687 6.2341 6.2341 6.4647 6.4647 6.5609 6.5609 6.7747 6.7747 6.7762 6.7762 6.8404 6.8404 6.9316 6.9316 7.2825 7.2825 7.5416 7.5416 7.6935 7.6935 8.0459 8.0459 8.2573 8.2573 8.3016 8.3016 8.4834 8.4834 8.5635 8.5635 8.8134 8.8134 9.0641 9.0641 9.2308 9.2308 9.3913 9.3913 9.4461 9.4461 9.4627 9.4627 9.5463 9.5463 9.6137 9.6137 9.7577 9.7577 9.8747 9.8747 9.9083 9.9083 9.9920 9.9920 10.0034 10.0034 10.2025 10.2025 10.2732 10.2735 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 0.9955 0.9955 0.7976 0.7976 0.5381 0.5381 0.0025 0.0025 0.0000 0.0000 0.0000 0.0000 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 0.1202 0.1177 ( 16233 PWs) bands (ev): -2.9665 -2.9665 -2.7308 -2.7308 -2.6798 -2.6798 -2.5109 -2.5109 -2.0686 -2.0686 -2.0147 -2.0147 -1.9505 -1.9505 -1.8732 -1.8732 3.6351 3.6351 3.8349 3.8349 3.9006 3.9006 4.0941 4.0941 4.5905 4.5905 4.8541 4.8541 5.0324 5.0324 5.3464 5.3464 5.3837 5.3837 5.6262 5.6262 5.7137 5.7137 5.8117 5.8117 6.1632 6.1632 6.1970 6.1970 6.3204 6.3204 6.3711 6.3711 6.4783 6.4783 6.4938 6.4938 6.6851 6.6851 6.7377 6.7377 7.0919 7.0919 7.2638 7.2638 7.3178 7.3178 7.4747 7.4747 7.5122 7.5122 7.7889 7.7889 8.1547 8.1547 8.2771 8.2771 8.5341 8.5341 8.7037 8.7037 8.8178 8.8178 8.9253 8.9253 9.3400 9.3400 9.4808 9.4808 9.5480 9.5480 9.5707 9.5707 9.6361 9.6361 9.6619 9.6619 9.6960 9.6960 9.8320 9.8320 9.9086 9.9086 10.0637 10.0637 10.1817 10.1817 10.2189 10.2189 10.3018 10.3021 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 0.9999 0.9999 0.2360 0.2360 0.0022 0.0022 0.0004 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.1667-0.0000-0.0000 ( 16240 PWs) bands (ev): -2.9321 -2.9321 -2.3658 -2.3658 -2.3394 -2.3394 -2.2151 -2.2151 -2.2104 -2.2104 -2.0250 -2.0250 -1.9270 -1.9270 -1.8563 -1.8563 3.8722 3.8722 4.1943 4.1943 4.2532 4.2532 4.3474 4.3474 4.5968 4.5968 4.7115 4.7115 4.7858 4.7858 4.8836 4.8836 5.6464 5.6464 5.7718 5.7718 5.7923 5.7923 5.9318 5.9318 5.9631 5.9631 6.0543 6.0543 6.0760 6.0760 6.1391 6.1391 6.1537 6.1537 6.2620 6.2620 6.3323 6.3323 6.3676 6.3676 6.5355 6.5355 6.6258 6.6258 6.6476 6.6476 6.6797 6.6797 8.0520 8.0520 8.0631 8.0631 8.2837 8.2837 8.4244 8.4244 8.4783 8.4783 8.5488 8.5488 8.6268 8.6268 8.7655 8.7655 8.9662 8.9662 9.1639 9.1639 9.1825 9.1825 9.2269 9.2269 9.4402 9.4402 9.5282 9.5282 9.8025 9.8025 9.9607 9.9607 9.9990 9.9990 10.3595 10.3595 10.5325 10.5326 10.5657 10.5658 10.5954 10.5958 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 0.8594 0.8594 0.0094 0.0094 0.0000 0.0000 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 = 0.1667-0.0000 0.1177 ( 16261 PWs) bands (ev): -2.8346 -2.8346 -2.5795 -2.5795 -2.3244 -2.3244 -2.2615 -2.2615 -2.0851 -2.0851 -2.0064 -2.0064 -1.9387 -1.9387 -1.8447 -1.8447 3.9182 3.9182 4.0527 4.0527 4.3750 4.3750 4.4465 4.4465 4.6007 4.6007 4.6740 4.6740 4.8561 4.8561 5.1192 5.1192 5.3434 5.3434 5.5624 5.5624 5.8015 5.8015 5.9148 5.9148 5.9797 5.9797 6.0114 6.0114 6.0753 6.0753 6.1294 6.1294 6.1533 6.1533 6.1865 6.1865 6.2198 6.2198 6.3887 6.3887 6.5261 6.5261 6.5631 6.5631 6.7848 6.7848 6.8828 6.8828 8.0506 8.0506 8.0773 8.0773 8.3001 8.3001 8.3946 8.3946 8.4849 8.4849 8.5140 8.5140 8.6787 8.6787 8.7932 8.7932 9.0167 9.0167 9.1187 9.1187 9.2914 9.2914 9.3295 9.3295 9.4539 9.4539 9.6145 9.6146 9.7738 9.7738 9.8484 9.8484 10.0329 10.0329 10.2860 10.2860 10.3700 10.3701 10.4059 10.4059 10.4662 10.4663 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 0.6894 0.6894 0.0000 0.0000 0.0000 0.0000 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 = 0.1667 0.1202-0.0000 ( 16250 PWs) bands (ev): -2.8410 -2.8410 -2.6042 -2.6042 -2.2804 -2.2804 -2.2198 -2.2198 -2.1028 -2.1028 -2.0660 -2.0660 -1.9038 -1.9038 -1.8546 -1.8546 3.9303 3.9303 4.1145 4.1145 4.2205 4.2205 4.2577 4.2577 4.6256 4.6256 4.7253 4.7253 5.0596 5.0596 5.1111 5.1111 5.4372 5.4372 5.7071 5.7071 5.8472 5.8472 5.8611 5.8611 5.9565 5.9565 5.9715 5.9715 5.9912 5.9912 6.0750 6.0750 6.1082 6.1082 6.2137 6.2137 6.3195 6.3195 6.3835 6.3835 6.5457 6.5457 6.5889 6.5889 6.7527 6.7527 6.7853 6.7853 8.0015 8.0015 8.1438 8.1438 8.2028 8.2028 8.2140 8.2140 8.5271 8.5271 8.5733 8.5733 8.7697 8.7697 8.9030 8.9030 8.9281 8.9281 8.9413 8.9413 9.3087 9.3087 9.3195 9.3195 9.3562 9.3562 9.5818 9.5818 9.8998 9.8998 9.9323 9.9323 10.0374 10.0374 10.2520 10.2520 10.3310 10.3311 10.3920 10.3920 10.6620 10.6642 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 0.9997 0.9997 0.0002 0.0002 0.0000 0.0000 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 = 0.1667 0.1202 0.1177 ( 16265 PWs) bands (ev): -2.7501 -2.7501 -2.5475 -2.5475 -2.4924 -2.4924 -2.3482 -2.3482 -2.0004 -2.0004 -1.9594 -1.9594 -1.9173 -1.9173 -1.8607 -1.8607 3.9715 3.9715 4.1163 4.1163 4.1711 4.1711 4.3478 4.3478 4.6326 4.6326 4.8970 4.8970 4.9655 4.9655 5.2183 5.2183 5.3818 5.3818 5.5455 5.5455 5.6291 5.6291 5.8040 5.8040 5.9173 5.9173 5.9920 5.9920 6.0401 6.0401 6.0636 6.0636 6.1729 6.1729 6.2108 6.2108 6.2641 6.2641 6.3760 6.3760 6.5728 6.5728 6.6497 6.6497 6.7412 6.7412 6.8328 6.8328 8.0331 8.0331 8.1063 8.1063 8.2840 8.2840 8.3020 8.3020 8.4500 8.4500 8.4658 8.4658 8.7044 8.7044 8.7692 8.7692 9.0034 9.0034 9.2014 9.2014 9.2448 9.2448 9.4239 9.4239 9.5809 9.5809 9.6641 9.6641 9.7376 9.7376 9.8775 9.8775 10.0098 10.0098 10.1923 10.1923 10.3296 10.3297 10.4117 10.4117 10.4488 10.4489 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 0.9529 0.9529 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 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 ( 16316 PWs) bands (ev): -2.3592 -2.3592 -2.1059 -2.1059 -2.0313 -2.0313 -1.9322 -1.9322 -1.9123 -1.9123 -1.8705 -1.8705 -1.8415 -1.8415 -1.7868 -1.7868 4.1189 4.1189 4.2930 4.2930 4.3277 4.3277 4.4149 4.4149 4.6277 4.6277 4.7563 4.7563 4.7878 4.7878 4.8169 4.8169 5.0902 5.0902 5.2109 5.2109 5.4263 5.4263 5.4542 5.4542 5.6390 5.6390 5.7693 5.7693 5.8178 5.8178 5.8533 5.8533 5.8807 5.8807 6.0046 6.0046 6.0630 6.0630 6.2105 6.2105 6.2476 6.2476 6.3458 6.3458 6.4537 6.4537 6.6031 6.6031 7.7121 7.7121 7.9845 7.9845 8.0436 8.0436 8.0488 8.0488 8.3773 8.3773 8.3943 8.3943 8.4925 8.4925 8.6380 8.6380 8.8775 8.8775 9.0264 9.0264 9.0943 9.0943 9.2138 9.2138 9.4270 9.4270 9.6217 9.6217 9.6736 9.6736 9.9317 9.9317 10.3266 10.3266 10.4195 10.4195 10.5605 10.5605 10.6281 10.6281 10.7686 10.7686 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 0.9415 0.9415 0.0000 0.0000 0.0000 0.0000 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 0.1177 ( 16281 PWs) bands (ev): -2.2942 -2.2942 -2.1400 -2.1400 -2.0591 -2.0591 -1.9646 -1.9646 -1.9135 -1.9135 -1.8871 -1.8871 -1.8054 -1.8054 -1.7850 -1.7850 4.2434 4.2434 4.3406 4.3406 4.3833 4.3833 4.4960 4.4960 4.5162 4.5162 4.6687 4.6687 4.7102 4.7102 4.9493 4.9493 5.0419 5.0419 5.1156 5.1156 5.3624 5.3624 5.4943 5.4943 5.6426 5.6426 5.7620 5.7620 5.8422 5.8422 5.8925 5.8925 5.9094 5.9094 6.0083 6.0083 6.0973 6.0973 6.1580 6.1580 6.2567 6.2567 6.2672 6.2672 6.3855 6.3855 6.5140 6.5140 7.8367 7.8367 8.0938 8.0938 8.1317 8.1317 8.1573 8.1573 8.3152 8.3152 8.3390 8.3390 8.4592 8.4592 8.5376 8.5376 8.7443 8.7443 8.8375 8.8375 9.2435 9.2435 9.3219 9.3219 9.4414 9.4414 9.6166 9.6166 9.8751 9.8751 9.8960 9.8960 10.0795 10.0795 10.5194 10.5194 10.6081 10.6081 10.7897 10.7897 10.8329 10.8329 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 0.8483 0.8483 0.0000 0.0000 0.0000 0.0000 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 0.1202-0.0000 ( 16300 PWs) bands (ev): -2.3117 -2.3117 -2.1966 -2.1966 -1.9936 -1.9936 -1.9516 -1.9516 -1.8850 -1.8850 -1.8625 -1.8625 -1.8357 -1.8357 -1.8053 -1.8053 4.0848 4.0848 4.1754 4.1754 4.3082 4.3082 4.4949 4.4949 4.6441 4.6441 4.7297 4.7297 4.9420 4.9420 5.0080 5.0080 5.0805 5.0805 5.1693 5.1693 5.4555 5.4555 5.5057 5.5057 5.5308 5.5308 5.6600 5.6600 5.8427 5.8427 5.8635 5.8635 5.9086 5.9086 5.9734 5.9734 6.0246 6.0246 6.1765 6.1765 6.3079 6.3079 6.3481 6.3481 6.4259 6.4259 6.5145 6.5145 7.7866 7.7866 7.9146 7.9146 8.0808 8.0808 8.0964 8.0964 8.3150 8.3150 8.3587 8.3587 8.5424 8.5424 8.5795 8.5795 8.6064 8.6064 8.7997 8.7997 9.0307 9.0307 9.2069 9.2069 9.6617 9.6617 9.8356 9.8356 9.9464 9.9464 10.0891 10.0891 10.2113 10.2113 10.5593 10.5593 10.6099 10.6099 10.8139 10.8140 10.8473 10.8478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1202 0.1177 ( 16289 PWs) bands (ev): -2.2521 -2.2521 -2.1598 -2.1598 -2.0795 -2.0795 -2.0158 -2.0158 -1.8812 -1.8812 -1.8680 -1.8680 -1.8026 -1.8026 -1.7920 -1.7920 4.1947 4.1947 4.2759 4.2759 4.3280 4.3280 4.3928 4.3928 4.6371 4.6371 4.7967 4.7967 4.8821 4.8821 4.9684 4.9684 5.0343 5.0343 5.1909 5.1909 5.3091 5.3091 5.4538 5.4538 5.6519 5.6519 5.7691 5.7691 5.8254 5.8254 5.8541 5.8541 5.9442 5.9442 6.0092 6.0092 6.0975 6.0975 6.1721 6.1721 6.1980 6.1980 6.2750 6.2750 6.3435 6.3435 6.4224 6.4224 7.8841 7.8841 8.0107 8.0107 8.0829 8.0829 8.1657 8.1657 8.3301 8.3301 8.3743 8.3743 8.4389 8.4389 8.5327 8.5327 8.6957 8.6957 8.7772 8.7772 9.0264 9.0264 9.1337 9.1337 9.6262 9.6262 9.7858 9.7858 9.9295 9.9295 10.0560 10.0560 10.2893 10.2893 10.5739 10.5739 10.6534 10.6534 10.8252 10.8252 10.8996 10.9000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.0000 ( 16284 PWs) bands (ev): -2.0503 -2.0503 -2.0503 -2.0503 -1.8374 -1.8374 -1.8374 -1.8374 -1.7344 -1.7344 -1.7344 -1.7344 -1.7232 -1.7232 -1.7232 -1.7232 3.8631 3.8631 3.8631 3.8631 3.9909 3.9909 3.9909 3.9909 4.2840 4.2840 4.2840 4.2840 5.0445 5.0445 5.0445 5.0445 5.3246 5.3246 5.3246 5.3246 5.5520 5.5520 5.5520 5.5520 5.7521 5.7521 5.7521 5.7521 5.8093 5.8093 5.8093 5.8093 5.9669 5.9669 5.9669 5.9669 6.0684 6.0684 6.0684 6.0684 6.2834 6.2834 6.2834 6.2834 6.3860 6.3860 6.3860 6.3860 7.5836 7.5836 7.5836 7.5836 7.8253 7.8253 7.8253 7.8253 8.3994 8.3994 8.3994 8.3994 8.5554 8.5554 8.5554 8.5554 9.2012 9.2012 9.2012 9.2012 9.2399 9.2399 9.2399 9.2399 9.3313 9.3313 9.3313 9.3313 9.3613 9.3613 9.3613 9.3613 10.5717 10.5717 10.5717 10.5717 10.5904 10.5904 10.5904 10.5904 11.4538 11.4539 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 0.9999 0.9999 0.9999 0.9999 0.9995 0.9995 0.9995 0.9995 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.0000 0.1177 ( 16292 PWs) bands (ev): -2.0012 -2.0012 -2.0012 -2.0012 -1.8962 -1.8962 -1.8962 -1.8962 -1.7294 -1.7294 -1.7294 -1.7294 -1.7232 -1.7232 -1.7232 -1.7232 3.8751 3.8751 3.8751 3.8751 3.9330 3.9330 3.9330 3.9330 4.4795 4.4795 4.4795 4.4795 4.8572 4.8572 4.8572 4.8572 5.4597 5.4597 5.4597 5.4597 5.5490 5.5490 5.5490 5.5490 5.7768 5.7768 5.7768 5.7768 5.8383 5.8383 5.8383 5.8383 5.9338 5.9338 5.9338 5.9338 5.9656 5.9656 5.9656 5.9656 6.2658 6.2658 6.2658 6.2658 6.3165 6.3165 6.3165 6.3165 7.7282 7.7282 7.7282 7.7282 7.8889 7.8889 7.8889 7.8889 8.3370 8.3370 8.3370 8.3370 8.4388 8.4388 8.4388 8.4388 8.8563 8.8563 8.8563 8.8563 8.9501 8.9501 8.9501 8.9501 9.7102 9.7102 9.7102 9.7102 9.8388 9.8388 9.8388 9.8388 10.5721 10.5721 10.5721 10.5721 10.7829 10.7829 10.7829 10.7829 11.2189 11.2190 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1202 0.0000 ( 16338 PWs) bands (ev): -2.0500 -2.0500 -2.0500 -2.0500 -1.8376 -1.8376 -1.8376 -1.8376 -1.7348 -1.7348 -1.7347 -1.7347 -1.7229 -1.7229 -1.7228 -1.7228 3.6202 3.6202 3.6223 3.6223 4.2796 4.2796 4.2836 4.2836 4.3556 4.3556 4.3562 4.3562 5.1181 5.1181 5.1411 5.1411 5.2449 5.2449 5.2937 5.2937 5.4411 5.4411 5.4754 5.4754 5.6870 5.6870 5.6927 5.6927 5.8041 5.8041 5.8211 5.8211 5.9743 5.9743 5.9773 5.9773 6.0021 6.0021 6.0501 6.0501 6.2265 6.2265 6.2537 6.2537 6.4142 6.4142 6.4648 6.4648 7.6634 7.6634 7.6673 7.6673 7.8517 7.8517 7.8567 7.8567 8.2950 8.2950 8.2961 8.2961 8.5045 8.5045 8.5045 8.5045 8.6253 8.6253 8.6336 8.6336 9.0139 9.0139 9.0140 9.0140 9.8219 9.8219 9.8268 9.8268 10.0764 10.0764 10.1058 10.1058 10.4333 10.4333 10.4751 10.4751 10.6993 10.6993 10.7047 10.7047 11.4039 11.4040 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.5000 0.1202 0.1177 ( 16310 PWs) bands (ev): -2.0010 -2.0010 -2.0010 -2.0010 -1.8962 -1.8962 -1.8962 -1.8962 -1.7292 -1.7292 -1.7287 -1.7287 -1.7240 -1.7240 -1.7234 -1.7234 3.7171 3.7171 3.7188 3.7188 3.9631 3.9631 3.9635 3.9635 4.7261 4.7261 4.7308 4.7308 5.0421 5.0421 5.0450 5.0450 5.3120 5.3120 5.3146 5.3146 5.4414 5.4414 5.4566 5.4566 5.7193 5.7193 5.7276 5.7276 5.7945 5.7945 5.8216 5.8216 5.9318 5.9318 5.9330 5.9330 6.0227 6.0227 6.0596 6.0596 6.1708 6.1708 6.1858 6.1858 6.2706 6.2706 6.3255 6.3255 7.8174 7.8174 7.8205 7.8205 7.9374 7.9374 7.9435 7.9435 8.2299 8.2299 8.2330 8.2330 8.3541 8.3541 8.3562 8.3562 8.6760 8.6760 8.6789 8.6789 8.8811 8.8811 8.8815 8.8815 9.9178 9.9178 9.9243 9.9243 10.0647 10.0647 10.0779 10.0779 10.6281 10.6281 10.6519 10.6519 10.8528 10.8528 10.8546 10.8546 11.3912 11.3931 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.4648 ev ! total energy = -282.49392184 Ry Harris-Foulkes estimate = -282.49392185 Ry estimated scf accuracy < 2.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 92.81218427 Ry hartree contribution = 9.26501657 Ry xc contribution = -171.36374744 Ry ewald contribution = -213.20688118 Ry smearing contrib. (-TS) = -0.00049407 Ry convergence has been achieved in 17 iterations Writing output data file Zr3As2.save init_run : 6.87s CPU 7.10s WALL ( 1 calls) electrons : 183.27s CPU 188.51s WALL ( 1 calls) Called by init_run: wfcinit : 6.71s CPU 6.90s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 164.22s CPU 169.21s WALL ( 18 calls) sum_band : 18.52s CPU 18.71s WALL ( 18 calls) v_of_rho : 0.10s CPU 0.10s WALL ( 18 calls) v_h : 0.00s CPU 0.01s WALL ( 18 calls) v_xc : 0.09s CPU 0.10s WALL ( 18 calls) newd : 0.29s CPU 0.30s WALL ( 18 calls) mix_rho : 0.14s CPU 0.13s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.75s CPU 0.76s WALL ( 592 calls) cegterg : 158.04s CPU 162.63s WALL ( 288 calls) Called by sum_band: sum_band:bec : 0.27s CPU 0.28s WALL ( 288 calls) addusdens : 0.15s CPU 0.17s WALL ( 18 calls) Called by *egterg: h_psi : 99.42s CPU 100.29s WALL ( 1384 calls) s_psi : 8.08s CPU 8.02s WALL ( 1384 calls) g_psi : 0.35s CPU 0.34s WALL ( 1080 calls) cdiaghg : 27.38s CPU 27.73s WALL ( 1352 calls) cegterg:over : 9.91s CPU 9.96s WALL ( 1080 calls) cegterg:upda : 8.95s CPU 8.97s WALL ( 1080 calls) cegterg:last : 4.64s CPU 4.64s WALL ( 342 calls) cdiaghg:chol : 1.67s CPU 1.70s WALL ( 1352 calls) cdiaghg:inve : 1.22s CPU 1.30s WALL ( 1352 calls) cdiaghg:para : 2.26s CPU 2.28s WALL ( 2704 calls) Called by h_psi: h_psi:vloc : 77.93s CPU 78.80s WALL ( 1384 calls) h_psi:vnl : 20.82s CPU 20.83s WALL ( 1384 calls) add_vuspsi : 9.91s CPU 10.06s WALL ( 1384 calls) General routines calbec : 14.37s CPU 14.30s WALL ( 1672 calls) fft : 0.15s CPU 0.14s WALL ( 344 calls) fftw : 85.89s CPU 86.78s WALL ( 431876 calls) Parallel routines fft_scatter : 29.53s CPU 30.08s WALL ( 432220 calls) PWSCF : 3m14.40s CPU 3m21.56s WALL This run was terminated on: 19:36:30 27Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=