Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 17: 9:14 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 file In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 4D 4D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 130 130 36 3114 3114 458 Max 131 131 37 3117 3117 461 Sum 4709 4709 1313 112167 112167 16523 bravais-lattice index = 14 lattice parameter (alat) = 13.6060 a.u. unit-cell volume = 1158.9987 (a.u.)^3 number of atoms/cell = 10 number of atomic types = 3 number of electrons = 110.00 number of Kohn-Sham states= 132 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 13.606027 celldm(2)= 1.000000 celldm(3)= 0.460139 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 0.460139 ) 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 2.173257 ) 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 In read from file: /users/gautes/Pseudo/In.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 52ff8a85f9af3f41268f91f861ab85bf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1241 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Co read from file: /users/gautes/Pseudo/Co.rel-pbe-oncvpsp.UPF MD5 check sum: 638ceb3e57836b9ea4bada7149e48805 Pseudo is Norm-conserving, Zval = 17.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1388 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 atomic species valence mass pseudopotential Zr 4.00 91.22400 Zr( 1.00) In 13.00 114.81800 In( 1.00) Co 17.00 58.93320 Co( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] 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 90 deg rotation - cart. axis [0,0,1] 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 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( 0.5000000 ) ( 1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( 0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.3104653), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.6209305), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.9313958), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.3104653), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.6209305), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.9313958), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.3104653), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.6209305), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.9313958), wk = 0.1269841 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0158730 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0317460 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0317460 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0317460 k( 5) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0634921 k( 6) = ( 0.0000000 0.3333333 0.1428571), wk = 0.1269841 k( 7) = ( 0.0000000 0.3333333 0.2857143), wk = 0.1269841 k( 8) = ( 0.0000000 0.3333333 0.4285714), wk = 0.1269841 k( 9) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0634921 k( 10) = ( 0.3333333 0.3333333 0.1428571), wk = 0.1269841 k( 11) = ( 0.3333333 0.3333333 0.2857143), wk = 0.1269841 k( 12) = ( 0.3333333 0.3333333 0.4285714), wk = 0.1269841 Dense grid: 112167 G-vectors FFT dimensions: ( 80, 80, 36) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.58 Mb ( 784, 132) NL pseudopotentials 1.60 Mb ( 392, 268) Each V/rho on FFT grid 0.10 Mb ( 6400) Each G-vector array 0.02 Mb ( 3117) G-vector shells 0.01 Mb ( 1402) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 6.32 Mb ( 784, 528) Each subspace H/S matrix 0.27 Mb ( 132, 132) Each matrix 1.08 Mb ( 268, 2, 132) Arrays for rho mixing 0.78 Mb ( 6400, 8) Initial potential from superposition of free atoms starting charge 109.98432, renormalised to 110.00000 Starting wfc are 188 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 66.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 13.0 secs total energy = -1443.38981153 Ry Harris-Foulkes estimate = -1444.41134749 Ry estimated scf accuracy < 1.35697550 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.4 total cpu time spent up to now is 23.1 secs total energy = -1442.40772176 Ry Harris-Foulkes estimate = -1444.48769829 Ry estimated scf accuracy < 7.05259300 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.3 secs total energy = -1443.37544031 Ry Harris-Foulkes estimate = -1444.69357021 Ry estimated scf accuracy < 7.55564768 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 3.3 total cpu time spent up to now is 39.8 secs total energy = -1443.86020627 Ry Harris-Foulkes estimate = -1443.89370231 Ry estimated scf accuracy < 0.15631326 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-04, avg # of iterations = 4.5 total cpu time spent up to now is 47.8 secs total energy = -1443.88604179 Ry Harris-Foulkes estimate = -1443.88743324 Ry estimated scf accuracy < 0.00611300 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.56E-06, avg # of iterations = 7.3 total cpu time spent up to now is 61.5 secs total energy = -1443.88861055 Ry Harris-Foulkes estimate = -1443.88901947 Ry estimated scf accuracy < 0.00293064 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-06, avg # of iterations = 1.0 total cpu time spent up to now is 67.0 secs total energy = -1443.88877269 Ry Harris-Foulkes estimate = -1443.88878607 Ry estimated scf accuracy < 0.00006611 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.01E-08, avg # of iterations = 4.5 total cpu time spent up to now is 76.9 secs total energy = -1443.88880029 Ry Harris-Foulkes estimate = -1443.88880328 Ry estimated scf accuracy < 0.00001290 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-08, avg # of iterations = 1.7 total cpu time spent up to now is 82.7 secs total energy = -1443.88880159 Ry Harris-Foulkes estimate = -1443.88880165 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-10, avg # of iterations = 5.0 total cpu time spent up to now is 93.9 secs total energy = -1443.88880175 Ry Harris-Foulkes estimate = -1443.88880180 Ry estimated scf accuracy < 0.00000017 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 3.0 total cpu time spent up to now is 101.0 secs total energy = -1443.88880178 Ry Harris-Foulkes estimate = -1443.88880179 Ry estimated scf accuracy < 0.00000016 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-10, avg # of iterations = 1.0 total cpu time spent up to now is 106.5 secs total energy = -1443.88880178 Ry Harris-Foulkes estimate = -1443.88880178 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.14E-11, avg # of iterations = 3.8 total cpu time spent up to now is 113.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 14001 PWs) bands (ev): -78.7757 -78.7757 -78.7756 -78.7756 -78.7677 -78.7677 -78.7677 -78.7677 -44.4732 -44.4732 -44.4724 -44.4724 -44.4557 -44.4557 -44.4544 -44.4544 -42.7802 -42.7802 -42.7792 -42.7792 -42.7666 -42.7666 -42.7649 -42.7649 -42.6969 -42.6969 -42.6961 -42.6961 -42.6683 -42.6683 -42.6668 -42.6668 -2.1073 -2.1073 -2.0986 -2.0986 -2.0307 -2.0307 -2.0193 -2.0193 -1.2792 -1.2792 -1.2689 -1.2689 -1.1973 -1.1973 -1.1823 -1.1823 -1.1519 -1.1519 -1.1425 -1.1425 4.2858 4.2858 5.9359 5.9359 8.0663 8.0663 8.1022 8.1022 8.5384 8.5384 9.1897 9.1897 9.5250 9.5250 9.7364 9.7364 9.7462 9.7462 9.9295 9.9295 9.9886 9.9886 10.1160 10.1160 10.3698 10.3698 10.5693 10.5693 10.9666 10.9666 11.0461 11.0461 11.0700 11.0700 11.2211 11.2211 11.2670 11.2670 11.3908 11.3908 11.5958 11.5958 11.8155 11.8155 11.8279 11.8279 11.8617 11.8617 12.1200 12.1200 12.1407 12.1407 12.2433 12.2433 12.3508 12.3508 12.4425 12.4425 12.9203 12.9203 13.8306 13.8306 13.8359 13.8359 13.8860 13.8860 13.9496 13.9496 13.9960 13.9960 14.4264 14.4264 14.5292 14.5292 14.9254 14.9254 14.9460 14.9460 15.3651 15.3651 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3105 ( 13998 PWs) bands (ev): -78.7758 -78.7758 -78.7746 -78.7746 -78.7679 -78.7679 -78.7679 -78.7679 -44.4735 -44.4735 -44.4730 -44.4730 -44.4555 -44.4555 -44.4551 -44.4551 -42.7809 -42.7809 -42.7802 -42.7802 -42.7669 -42.7669 -42.7662 -42.7662 -42.6968 -42.6968 -42.6963 -42.6963 -42.6677 -42.6677 -42.6670 -42.6670 -2.0874 -2.0874 -2.0815 -2.0815 -2.0308 -2.0308 -2.0241 -2.0241 -1.2607 -1.2607 -1.2533 -1.2533 -1.1916 -1.1916 -1.1824 -1.1824 -1.1715 -1.1715 -1.1694 -1.1694 4.6115 4.6115 6.1172 6.1172 8.3710 8.3710 8.4073 8.4073 8.7871 8.7871 9.2929 9.2929 9.6936 9.6936 9.8998 9.8998 9.9497 9.9497 10.0291 10.0291 10.0487 10.0487 10.3463 10.3463 10.3928 10.3928 10.5896 10.5896 10.8991 10.8991 10.9210 10.9210 10.9669 10.9669 11.0059 11.0059 11.1501 11.1501 11.3507 11.3507 11.4149 11.4149 11.7467 11.7467 11.7876 11.7876 11.9289 11.9289 12.0990 12.0990 12.1517 12.1517 12.2279 12.2279 12.2445 12.2445 12.5205 12.5205 13.2454 13.2454 13.8236 13.8236 13.9542 13.9542 14.0313 14.0313 14.0872 14.0872 14.1646 14.1646 14.2406 14.2406 14.3031 14.3031 14.3179 14.3179 15.0367 15.0367 15.0476 15.0476 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6209 ( 13986 PWs) bands (ev): -78.7752 -78.7752 -78.7751 -78.7751 -78.7674 -78.7674 -78.7674 -78.7674 -44.4740 -44.4740 -44.4739 -44.4739 -44.4564 -44.4564 -44.4559 -44.4559 -42.7822 -42.7822 -42.7822 -42.7822 -42.7688 -42.7688 -42.7682 -42.7682 -42.6967 -42.6967 -42.6964 -42.6964 -42.6672 -42.6672 -42.6671 -42.6671 -2.0635 -2.0635 -2.0571 -2.0571 -2.0379 -2.0379 -2.0305 -2.0305 -1.2295 -1.2295 -1.2188 -1.2188 -1.2031 -1.2031 -1.1975 -1.1975 -1.1810 -1.1810 -1.1727 -1.1727 5.5545 5.5545 6.6444 6.6444 9.0096 9.0096 9.0518 9.0518 9.1992 9.1992 9.4428 9.4428 9.8611 9.8611 9.9232 9.9232 9.9455 9.9455 10.2035 10.2035 10.4632 10.4632 10.6684 10.6684 10.6930 10.6930 10.6962 10.6962 10.7424 10.7424 10.8914 10.8914 10.9387 10.9387 10.9573 10.9573 11.1507 11.1507 11.4442 11.4442 11.4500 11.4500 11.6731 11.6731 11.6902 11.6902 11.7300 11.7300 11.8451 11.8451 11.9614 11.9614 11.9626 11.9626 12.2097 12.2097 12.7209 12.7209 12.9035 12.9035 13.4306 13.4306 13.7786 13.7786 13.8166 13.8166 13.8211 13.8211 13.8676 13.8676 14.0587 14.0587 14.4179 14.4179 14.4413 14.4413 14.8367 14.8367 15.2097 15.2097 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0084 0.0084 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9314 ( 14050 PWs) bands (ev): -78.7756 -78.7756 -78.7752 -78.7752 -78.7680 -78.7680 -78.7680 -78.7680 -44.4752 -44.4752 -44.4745 -44.4745 -44.4576 -44.4576 -44.4562 -44.4562 -42.7840 -42.7840 -42.7835 -42.7835 -42.7709 -42.7709 -42.7691 -42.7691 -42.6971 -42.6971 -42.6962 -42.6962 -42.6675 -42.6675 -42.6666 -42.6666 -2.0638 -2.0638 -2.0491 -2.0491 -2.0490 -2.0490 -2.0331 -2.0331 -1.2738 -1.2738 -1.2524 -1.2524 -1.1793 -1.1793 -1.1618 -1.1618 -1.1417 -1.1417 -1.1351 -1.1351 6.9742 6.9742 7.3176 7.3176 8.9759 8.9759 8.9885 8.9885 9.2379 9.2379 9.2957 9.2957 9.8302 9.8302 10.1550 10.1550 10.2120 10.2120 10.2122 10.2122 10.3042 10.3042 10.4710 10.4710 10.5671 10.5671 10.6498 10.6498 10.6605 10.6605 11.3260 11.3260 11.3424 11.3424 11.3589 11.3589 11.3820 11.3820 11.4335 11.4335 11.4420 11.4420 11.4878 11.4878 11.8402 11.8402 11.9282 11.9282 11.9593 11.9593 11.9990 11.9990 12.0254 12.0254 12.2154 12.2154 12.3215 12.3215 12.3432 12.3432 12.8167 12.8167 13.1268 13.1268 13.1524 13.1524 13.1855 13.1855 14.0266 14.0266 14.4623 14.4623 14.4724 14.4724 14.9083 14.9083 15.3354 15.3354 15.3407 15.3407 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13981 PWs) bands (ev): -78.7754 -78.7754 -78.7753 -78.7753 -78.7677 -78.7677 -78.7677 -78.7677 -44.4730 -44.4730 -44.4726 -44.4726 -44.4553 -44.4553 -44.4546 -44.4546 -42.7800 -42.7800 -42.7795 -42.7795 -42.7662 -42.7662 -42.7653 -42.7653 -42.6967 -42.6967 -42.6963 -42.6963 -42.6679 -42.6679 -42.6671 -42.6671 -2.1051 -2.1051 -2.1007 -2.1007 -2.0279 -2.0279 -2.0222 -2.0222 -1.2766 -1.2766 -1.2714 -1.2714 -1.1933 -1.1933 -1.1857 -1.1857 -1.1502 -1.1502 -1.1455 -1.1455 4.6242 4.6242 5.4417 5.4417 7.8977 7.8977 8.1520 8.1520 8.5285 8.5285 9.2903 9.2903 9.5427 9.5427 9.7292 9.7292 9.7915 9.7915 9.8221 9.8221 10.1191 10.1191 10.1792 10.1792 10.4060 10.4060 10.5194 10.5194 10.6728 10.6728 10.8951 10.8951 11.1387 11.1387 11.2779 11.2779 11.3763 11.3763 11.4906 11.4906 11.5247 11.5247 11.7213 11.7213 11.7862 11.7862 11.8485 11.8485 12.1236 12.1236 12.2620 12.2620 12.3321 12.3321 12.5840 12.5840 12.8226 12.8226 12.8871 12.8871 13.5429 13.5429 13.6395 13.6395 13.9990 13.9990 14.1487 14.1487 14.3423 14.3423 14.6775 14.6775 14.7841 14.7841 14.8557 14.8557 14.9125 14.9125 15.6189 15.6189 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 0.9950 0.9950 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3105 ( 13984 PWs) bands (ev): -78.7753 -78.7753 -78.7750 -78.7750 -78.7678 -78.7678 -78.7677 -78.7677 -44.4734 -44.4734 -44.4730 -44.4730 -44.4554 -44.4554 -44.4551 -44.4551 -42.7808 -42.7808 -42.7802 -42.7802 -42.7668 -42.7668 -42.7663 -42.7663 -42.6967 -42.6967 -42.6964 -42.6964 -42.6676 -42.6676 -42.6671 -42.6671 -2.0860 -2.0860 -2.0830 -2.0830 -2.0294 -2.0294 -2.0254 -2.0254 -1.2589 -1.2589 -1.2552 -1.2552 -1.1890 -1.1890 -1.1841 -1.1841 -1.1725 -1.1725 -1.1695 -1.1695 4.9293 4.9293 5.6800 5.6800 8.1556 8.1556 8.4272 8.4272 8.7274 8.7274 9.4410 9.4410 9.7293 9.7293 9.9476 9.9476 10.0027 10.0027 10.0585 10.0585 10.1816 10.1816 10.2204 10.2204 10.3997 10.3997 10.5370 10.5370 10.6563 10.6563 10.8408 10.8408 11.0418 11.0418 11.1900 11.1900 11.2493 11.2493 11.3962 11.3962 11.5631 11.5631 11.7274 11.7274 11.7565 11.7565 11.8066 11.8066 12.0802 12.0802 12.1423 12.1423 12.3241 12.3241 12.5890 12.5890 12.7412 12.7412 12.9016 12.9016 13.4011 13.4011 13.4692 13.4692 14.1204 14.1204 14.1464 14.1464 14.3307 14.3307 14.4730 14.4730 14.6294 14.6294 14.7507 14.7507 14.8997 14.8997 15.2196 15.2196 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 0.9928 0.9928 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6209 ( 14027 PWs) bands (ev): -78.7756 -78.7756 -78.7753 -78.7753 -78.7680 -78.7680 -78.7676 -78.7676 -44.4743 -44.4743 -44.4739 -44.4739 -44.4564 -44.4564 -44.4561 -44.4561 -42.7826 -42.7826 -42.7820 -42.7820 -42.7687 -42.7687 -42.7683 -42.7683 -42.6967 -42.6967 -42.6965 -42.6965 -42.6672 -42.6672 -42.6671 -42.6671 -2.0622 -2.0622 -2.0590 -2.0590 -2.0362 -2.0362 -2.0317 -2.0317 -1.2275 -1.2275 -1.2214 -1.2214 -1.2018 -1.2018 -1.1990 -1.1990 -1.1785 -1.1785 -1.1744 -1.1744 5.8016 5.8016 6.3468 6.3468 8.7377 8.7377 8.9241 8.9241 9.2644 9.2644 9.4742 9.4742 10.0153 10.0153 10.0610 10.0610 10.1396 10.1396 10.1931 10.1931 10.5340 10.5340 10.5816 10.5816 10.6418 10.6418 10.6679 10.6679 10.7581 10.7581 10.8076 10.8076 10.9577 10.9577 11.1091 11.1091 11.1874 11.1874 11.2314 11.2314 11.4646 11.4646 11.6059 11.6059 11.7320 11.7320 11.8424 11.8424 11.8834 11.8834 11.8977 11.8977 12.2368 12.2368 12.3488 12.3488 12.6073 12.6073 12.7398 12.7398 13.0896 13.0896 13.3497 13.3497 13.7097 13.7097 13.8469 13.8469 13.9174 13.9174 14.1906 14.1906 14.6670 14.6670 14.8700 14.8700 14.9458 14.9458 15.1126 15.1126 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9728 0.9728 0.0021 0.0021 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9314 ( 14020 PWs) bands (ev): -78.7753 -78.7753 -78.7752 -78.7752 -78.7677 -78.7677 -78.7676 -78.7676 -44.4750 -44.4750 -44.4746 -44.4746 -44.4572 -44.4572 -44.4565 -44.4565 -42.7839 -42.7839 -42.7835 -42.7835 -42.7704 -42.7704 -42.7695 -42.7695 -42.6968 -42.6968 -42.6963 -42.6963 -42.6673 -42.6673 -42.6667 -42.6667 -2.0603 -2.0603 -2.0529 -2.0529 -2.0449 -2.0449 -2.0369 -2.0369 -1.2685 -1.2685 -1.2578 -1.2578 -1.1748 -1.1748 -1.1660 -1.1660 -1.1401 -1.1401 -1.1368 -1.1368 7.0448 7.0448 7.1999 7.1999 8.9534 8.9534 8.9793 8.9793 9.3269 9.3269 9.6384 9.6384 9.6745 9.6745 9.9286 9.9286 9.9551 9.9551 10.2168 10.2168 10.5101 10.5101 10.5318 10.5318 10.6356 10.6356 10.7420 10.7420 10.9077 10.9077 10.9590 10.9590 11.2005 11.2005 11.2708 11.2708 11.4069 11.4069 11.4806 11.4806 11.5645 11.5645 11.7727 11.7727 11.8047 11.8047 11.9121 11.9121 11.9486 11.9486 11.9727 11.9727 12.0187 12.0187 12.0753 12.0753 12.2161 12.2161 12.6723 12.6723 12.8770 12.8770 12.9170 12.9170 12.9745 12.9745 13.1339 13.1339 14.1689 14.1689 14.3415 14.3415 14.7170 14.7170 14.8684 14.8684 15.0135 15.0135 15.2284 15.2284 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 0.2319 0.2319 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 13976 PWs) bands (ev): -78.7755 -78.7755 -78.7750 -78.7750 -78.7678 -78.7678 -78.7678 -78.7678 -44.4729 -44.4729 -44.4727 -44.4727 -44.4552 -44.4552 -44.4547 -44.4547 -42.7799 -42.7799 -42.7797 -42.7797 -42.7660 -42.7660 -42.7654 -42.7654 -42.6966 -42.6966 -42.6964 -42.6964 -42.6677 -42.6677 -42.6672 -42.6672 -2.1040 -2.1040 -2.1019 -2.1019 -2.0264 -2.0264 -2.0236 -2.0236 -1.2754 -1.2754 -1.2728 -1.2728 -1.1914 -1.1914 -1.1876 -1.1876 -1.1491 -1.1491 -1.1468 -1.1468 4.9111 4.9111 5.3944 5.3944 7.1980 7.1980 7.5552 7.5552 9.1463 9.1463 9.3095 9.3095 9.5893 9.5893 9.7815 9.7815 9.8259 9.8259 9.8561 9.8561 10.2775 10.2775 10.3378 10.3378 10.4079 10.4079 10.6222 10.6222 10.6364 10.6364 10.8583 10.8583 11.1705 11.1705 11.3133 11.3133 11.3522 11.3522 11.4281 11.4281 11.4934 11.4934 11.7310 11.7310 11.8326 11.8326 11.8683 11.8683 12.0898 12.0898 12.3675 12.3675 12.5031 12.5031 12.5981 12.5981 12.7492 12.7492 12.9259 12.9259 13.4000 13.4000 13.8464 13.8464 13.9937 13.9937 14.1397 14.1397 14.3273 14.3273 14.4079 14.4079 15.0362 15.0362 15.0964 15.0964 15.2842 15.2842 15.5415 15.5415 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 0.9860 0.9860 0.0011 0.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3105 ( 13990 PWs) bands (ev): -78.7755 -78.7755 -78.7753 -78.7753 -78.7678 -78.7678 -78.7676 -78.7676 -44.4733 -44.4733 -44.4730 -44.4730 -44.4554 -44.4554 -44.4553 -44.4553 -42.7807 -42.7807 -42.7803 -42.7803 -42.7667 -42.7667 -42.7665 -42.7665 -42.6966 -42.6966 -42.6964 -42.6964 -42.6675 -42.6675 -42.6673 -42.6673 -2.0852 -2.0852 -2.0838 -2.0838 -2.0285 -2.0285 -2.0263 -2.0263 -1.2580 -1.2580 -1.2562 -1.2562 -1.1873 -1.1873 -1.1847 -1.1847 -1.1727 -1.1727 -1.1706 -1.1706 5.1910 5.1910 5.6243 5.6243 7.5099 7.5099 7.8152 7.8152 9.4042 9.4042 9.5258 9.5258 9.7591 9.7591 9.9553 9.9553 10.0841 10.0841 10.1261 10.1261 10.2505 10.2505 10.3562 10.3562 10.4218 10.4218 10.5708 10.5708 10.7206 10.7206 10.9160 10.9160 11.0850 11.0850 11.1606 11.1606 11.2599 11.2599 11.4007 11.4007 11.5771 11.5771 11.6750 11.6750 11.7487 11.7487 11.8184 11.8184 11.9530 11.9530 12.2372 12.2372 12.3634 12.3634 12.4285 12.4285 12.6593 12.6593 12.7783 12.7783 13.3495 13.3495 13.6820 13.6820 13.9490 13.9490 14.0179 14.0179 14.3305 14.3305 14.4877 14.4877 14.6372 14.6372 14.9776 14.9776 15.0690 15.0690 15.2926 15.2926 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4392 0.4392 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.6209 ( 14004 PWs) bands (ev): -78.7754 -78.7754 -78.7751 -78.7751 -78.7676 -78.7676 -78.7676 -78.7676 -44.4742 -44.4742 -44.4739 -44.4739 -44.4563 -44.4563 -44.4561 -44.4561 -42.7825 -42.7825 -42.7820 -42.7820 -42.7686 -42.7686 -42.7684 -42.7684 -42.6966 -42.6966 -42.6965 -42.6965 -42.6672 -42.6672 -42.6671 -42.6671 -2.0613 -2.0613 -2.0597 -2.0597 -2.0353 -2.0353 -2.0326 -2.0326 -1.2261 -1.2261 -1.2227 -1.2227 -1.2012 -1.2012 -1.1999 -1.1999 -1.1773 -1.1773 -1.1753 -1.1753 5.9848 5.9848 6.2796 6.2796 8.2560 8.2560 8.4284 8.4284 9.8603 9.8603 9.9353 9.9353 10.0348 10.0348 10.1464 10.1464 10.2378 10.2378 10.2636 10.2636 10.4544 10.4544 10.5428 10.5428 10.5947 10.5947 10.7323 10.7323 10.8120 10.8120 10.8443 10.8443 10.9257 10.9257 11.0681 11.0681 11.1075 11.1075 11.1793 11.1793 11.4631 11.4631 11.5401 11.5401 11.7500 11.7500 11.7764 11.7764 11.8286 11.8286 11.9960 11.9960 12.1578 12.1578 12.3194 12.3194 12.3946 12.3946 12.5115 12.5115 12.9676 12.9676 13.3066 13.3066 13.6725 13.6725 13.8326 13.8326 14.2505 14.2505 14.3590 14.3590 14.6819 14.6819 14.9532 14.9532 15.0052 15.0052 15.1656 15.1656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.9314 ( 14019 PWs) bands (ev): -78.7753 -78.7753 -78.7752 -78.7752 -78.7676 -78.7676 -78.7676 -78.7676 -44.4748 -44.4748 -44.4746 -44.4746 -44.4571 -44.4571 -44.4567 -44.4567 -42.7838 -42.7838 -42.7836 -42.7836 -42.7702 -42.7702 -42.7698 -42.7698 -42.6967 -42.6967 -42.6964 -42.6964 -42.6672 -42.6672 -42.6669 -42.6669 -2.0591 -2.0591 -2.0554 -2.0554 -2.0422 -2.0422 -2.0382 -2.0382 -1.2659 -1.2659 -1.2605 -1.2605 -1.1729 -1.1729 -1.1685 -1.1685 -1.1388 -1.1388 -1.1371 -1.1371 7.0740 7.0740 7.1462 7.1462 8.8903 8.8903 8.9072 8.9072 9.3311 9.3311 9.5125 9.5125 9.9282 9.9282 9.9366 9.9366 10.0140 10.0140 10.3062 10.3062 10.5418 10.5418 10.7076 10.7076 10.7951 10.7951 10.8042 10.8042 10.8894 10.8894 10.9782 10.9782 11.0101 11.0101 11.3013 11.3013 11.4231 11.4231 11.4757 11.4757 11.4893 11.4893 11.6534 11.6534 11.8489 11.8489 11.8985 11.8985 11.9428 11.9428 11.9775 11.9775 12.0502 12.0502 12.1148 12.1148 12.3355 12.3355 12.4828 12.4828 12.6635 12.6635 12.7834 12.7834 13.0510 13.0510 13.2172 13.2172 13.9169 13.9169 14.0795 14.0795 14.4778 14.4778 14.8452 14.8452 15.0067 15.0067 15.0990 15.0990 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 0.3659 0.3659 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 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 12.6560 ev ! total energy = -1443.88880178 Ry Harris-Foulkes estimate = -1443.88880178 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -916.37991819 Ry hartree contribution = 524.79815707 Ry xc contribution = -234.68534946 Ry ewald contribution = -817.62114465 Ry smearing contrib. (-TS) = -0.00054655 Ry convergence has been achieved in 13 iterations Writing output data file Zr2InCo2.save init_run : 3.17s CPU 3.51s WALL ( 1 calls) electrons : 107.63s CPU 109.19s WALL ( 1 calls) Called by init_run: wfcinit : 2.81s CPU 2.95s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 95.42s CPU 96.58s WALL ( 13 calls) sum_band : 10.88s CPU 10.99s WALL ( 13 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 14 calls) v_h : 0.00s CPU 0.00s WALL ( 14 calls) v_xc : 0.06s CPU 0.06s WALL ( 14 calls) newd : 1.26s CPU 1.27s WALL ( 14 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.29s CPU 0.35s WALL ( 324 calls) cegterg : 90.88s CPU 91.62s WALL ( 156 calls) Called by sum_band: sum_band:bec : 0.46s CPU 0.44s WALL ( 156 calls) addusdens : 0.58s CPU 0.59s WALL ( 13 calls) Called by *egterg: h_psi : 50.55s CPU 51.03s WALL ( 720 calls) s_psi : 3.80s CPU 3.84s WALL ( 720 calls) g_psi : 0.22s CPU 0.17s WALL ( 552 calls) cdiaghg : 21.82s CPU 22.11s WALL ( 708 calls) cegterg:over : 5.49s CPU 5.55s WALL ( 552 calls) cegterg:upda : 5.16s CPU 5.22s WALL ( 552 calls) cegterg:last : 1.71s CPU 1.73s WALL ( 156 calls) cdiaghg:chol : 1.32s CPU 1.39s WALL ( 708 calls) cdiaghg:inve : 1.08s CPU 1.08s WALL ( 708 calls) cdiaghg:para : 1.96s CPU 1.90s WALL ( 1416 calls) Called by h_psi: h_psi:vloc : 39.52s CPU 39.99s WALL ( 720 calls) h_psi:vnl : 10.50s CPU 10.57s WALL ( 720 calls) add_vuspsi : 5.35s CPU 5.40s WALL ( 720 calls) General routines calbec : 6.96s CPU 7.00s WALL ( 876 calls) fft : 0.10s CPU 0.09s WALL ( 262 calls) fftw : 44.17s CPU 44.79s WALL ( 267200 calls) Parallel routines fft_scatter : 16.10s CPU 16.30s WALL ( 267462 calls) PWSCF : 1m55.20s CPU 1m58.77s WALL This run was terminated on: 17:11:13 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=