Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 23:21:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S renormalized file K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 95 39 10 8311 2185 302 Max 97 40 11 8317 2230 311 Sum 6849 2831 753 598599 159143 22027 bravais-lattice index = 14 lattice parameter (alat) = 13.7421 a.u. unit-cell volume = 4177.4986 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 3 number of electrons = 168.00 number of Kohn-Sham states= 202 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 416.0000 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)= 13.742087 celldm(2)= 1.094334 celldm(3)= 1.470985 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 1.094334 0.000000 ) a(3) = ( 0.000000 0.000000 1.470985 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.913797 -0.000000 ) b(3) = ( 0.000000 0.000000 0.679817 ) PseudoPot. # 1 for S read from file: /users/gautes/Pseudo/S.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 95f1324244b600346090892298cb4451 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1151 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 Hg read from file: /users/gautes/Pseudo/Hg.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: a7fd98bfb2640362c6e2ed76594f1960 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 1279 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 K read from file: /users/gautes/Pseudo/K.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3dd1b7807415f540a701f2a402ca1bb0 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1165 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 S 6.00 32.06500 S( 1.00) Hg 12.00 200.59000 Hg( 1.00) K 9.00 39.09830 K( 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5471672 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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 ) ( -0.5471672 ) ( 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 ) ( 0.0000000 ) ( 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 =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5471672 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5471672 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) 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= 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 0.2266056), wk = 0.0740741 k( 3) = ( 0.0000000 0.3045991 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3045991 0.2266056), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.2266056), wk = 0.1481481 k( 7) = ( 0.3333333 0.3045991 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3045991 0.2266056), wk = 0.2962963 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 = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 598599 G-vectors FFT dimensions: ( 90, 100, 135) Smooth grid: 159143 G-vectors FFT dimensions: ( 60, 64, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.75 Mb ( 568, 202) NL pseudopotentials 2.95 Mb ( 284, 680) Each V/rho on FFT grid 0.27 Mb ( 18000) Each G-vector array 0.06 Mb ( 8315) G-vector shells 0.03 Mb ( 4205) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 7.00 Mb ( 568, 808) Each subspace H/S matrix 0.27 Mb ( 134, 134) Each matrix 4.19 Mb ( 680, 2, 202) Arrays for rho mixing 2.20 Mb ( 18000, 8) Initial potential from superposition of free atoms starting charge 167.84876, renormalised to 168.00000 Starting wfc are 264 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 76.7 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 total cpu time spent up to now is 30.1 secs total energy = -1036.46918354 Ry Harris-Foulkes estimate = -1038.06120015 Ry estimated scf accuracy < 2.07371524 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 5.5 total cpu time spent up to now is 54.1 secs total energy = -1036.98775095 Ry Harris-Foulkes estimate = -1038.27451859 Ry estimated scf accuracy < 2.63015849 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.2 total cpu time spent up to now is 70.7 secs total energy = -1037.56078920 Ry Harris-Foulkes estimate = -1037.59415740 Ry estimated scf accuracy < 0.07283237 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.34E-05, avg # of iterations = 7.9 total cpu time spent up to now is 99.7 secs total energy = -1037.58375562 Ry Harris-Foulkes estimate = -1037.59612891 Ry estimated scf accuracy < 0.02916201 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-05, avg # of iterations = 5.2 total cpu time spent up to now is 120.9 secs total energy = -1037.59001806 Ry Harris-Foulkes estimate = -1037.59243518 Ry estimated scf accuracy < 0.00594694 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.54E-06, avg # of iterations = 4.4 total cpu time spent up to now is 139.8 secs total energy = -1037.59123761 Ry Harris-Foulkes estimate = -1037.59137066 Ry estimated scf accuracy < 0.00026861 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.60E-07, avg # of iterations = 4.0 total cpu time spent up to now is 161.9 secs total energy = -1037.59135813 Ry Harris-Foulkes estimate = -1037.59137935 Ry estimated scf accuracy < 0.00004712 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.81E-08, avg # of iterations = 2.0 total cpu time spent up to now is 178.4 secs total energy = -1037.59137004 Ry Harris-Foulkes estimate = -1037.59137032 Ry estimated scf accuracy < 0.00000361 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-09, avg # of iterations = 4.0 total cpu time spent up to now is 199.8 secs total energy = -1037.59137130 Ry Harris-Foulkes estimate = -1037.59137133 Ry estimated scf accuracy < 0.00000022 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-10, avg # of iterations = 4.0 total cpu time spent up to now is 221.5 secs total energy = -1037.59137139 Ry Harris-Foulkes estimate = -1037.59137138 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.62E-12, avg # of iterations = 4.8 total cpu time spent up to now is 243.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 19905 PWs) bands (ev): -25.6618 -25.6618 -25.6587 -25.6587 -25.6573 -25.6573 -25.6564 -25.6564 -25.1865 -25.1865 -25.1838 -25.1838 -25.1517 -25.1517 -25.1496 -25.1496 -9.4245 -9.4245 -9.4166 -9.4166 -9.3810 -9.3810 -9.3648 -9.3648 -9.2107 -9.2107 -9.1911 -9.1911 -9.1609 -9.1609 -9.1427 -9.1427 -9.1323 -9.1323 -9.1140 -9.1140 -9.0986 -9.0986 -9.0843 -9.0843 -9.0362 -9.0362 -9.0002 -9.0002 -8.9159 -8.9159 -8.8526 -8.8526 -8.7242 -8.7242 -8.6940 -8.6940 -8.6906 -8.6906 -8.6428 -8.6428 -8.5737 -8.5737 -8.5477 -8.5477 -8.5217 -8.5217 -8.5117 -8.5117 -7.9674 -7.9674 -7.7277 -7.7277 -7.7237 -7.7237 -7.6867 -7.6867 -7.0054 -7.0054 -6.9397 -6.9397 -6.9243 -6.9243 -6.8837 -6.8837 -3.6334 -3.6334 -3.5774 -3.5774 -3.5531 -3.5531 -3.5145 -3.5145 -3.3670 -3.3670 -3.3643 -3.3643 -3.3476 -3.3476 -3.3382 -3.3382 -2.1450 -2.1450 -2.0881 -2.0881 -2.0349 -2.0349 -2.0078 -2.0078 -1.8305 -1.8305 -1.8238 -1.8238 -1.7679 -1.7679 -1.7627 -1.7627 -1.4634 -1.4634 -1.4480 -1.4480 -1.4021 -1.4021 -1.3793 -1.3793 -0.2223 -0.2223 0.1442 0.1442 0.5609 0.5609 0.8103 0.8103 1.6762 1.6762 1.7584 1.7584 1.8958 1.8958 2.0143 2.0143 2.1006 2.1006 2.2457 2.2457 2.3504 2.3504 2.6686 2.6686 2.7109 2.7109 2.7239 2.7239 3.0211 3.0211 3.1214 3.1214 3.1565 3.1565 3.2249 3.2249 3.2548 3.2548 3.2881 3.2881 3.3120 3.3120 3.3962 3.3962 3.3982 3.3982 3.6942 3.6942 5.9550 5.9550 6.5731 6.5731 6.8017 6.8017 7.1806 7.1806 7.3778 7.3778 7.4055 7.4055 7.4333 7.4333 7.7795 7.7795 7.8414 7.8414 8.5269 8.5269 8.5306 8.5306 8.8272 8.8272 8.9418 8.9418 9.2355 9.2355 9.2797 9.2797 9.5984 9.5984 9.6636 9.6636 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 = 0.0000 0.0000 0.2266 ( 19916 PWs) bands (ev): -25.6618 -25.6618 -25.6587 -25.6587 -25.6573 -25.6573 -25.6564 -25.6564 -25.1864 -25.1864 -25.1838 -25.1838 -25.1517 -25.1517 -25.1496 -25.1496 -9.4224 -9.4224 -9.4199 -9.4199 -9.3823 -9.3823 -9.3623 -9.3623 -9.2191 -9.2191 -9.2009 -9.2009 -9.1492 -9.1492 -9.1400 -9.1400 -9.1275 -9.1275 -9.1035 -9.1035 -9.1020 -9.1020 -9.0812 -9.0812 -9.0286 -9.0286 -9.0028 -9.0028 -8.9113 -8.9113 -8.8745 -8.8745 -8.7203 -8.7203 -8.6950 -8.6950 -8.6904 -8.6904 -8.6583 -8.6583 -8.5736 -8.5736 -8.5481 -8.5481 -8.5214 -8.5214 -8.5134 -8.5134 -7.8882 -7.8882 -7.7958 -7.7958 -7.7425 -7.7425 -7.6615 -7.6615 -6.9984 -6.9984 -6.9507 -6.9507 -6.9461 -6.9461 -6.8607 -6.8607 -3.6212 -3.6212 -3.5864 -3.5864 -3.5477 -3.5477 -3.5228 -3.5228 -3.3667 -3.3667 -3.3650 -3.3650 -3.3479 -3.3479 -3.3380 -3.3380 -2.1284 -2.1284 -2.0923 -2.0923 -2.0384 -2.0384 -2.0199 -2.0199 -1.8294 -1.8294 -1.8261 -1.8261 -1.7665 -1.7665 -1.7639 -1.7639 -1.4634 -1.4634 -1.4489 -1.4489 -1.4028 -1.4028 -1.3796 -1.3796 -0.2079 -0.2079 0.1198 0.1198 0.5650 0.5650 0.8087 0.8087 1.7333 1.7333 1.7743 1.7743 1.9209 1.9209 1.9969 1.9969 2.1344 2.1344 2.2204 2.2204 2.4126 2.4126 2.6763 2.6763 2.6903 2.6903 2.7314 2.7314 2.9527 2.9527 3.0620 3.0620 3.1497 3.1497 3.1903 3.1903 3.2469 3.2469 3.2681 3.2681 3.3224 3.3224 3.3657 3.3657 3.4104 3.4104 3.6934 3.6934 6.0869 6.0869 6.5949 6.5949 6.8805 6.8805 7.0447 7.0447 7.2228 7.2228 7.4732 7.4732 7.5022 7.5022 7.7148 7.7148 7.8777 7.8777 8.4716 8.4716 8.5406 8.5406 8.7451 8.7451 8.9824 8.9824 9.3132 9.3132 9.4073 9.4073 9.5008 9.5008 9.6167 9.6169 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 = 0.0000 0.3046-0.0000 ( 19922 PWs) bands (ev): -25.6611 -25.6611 -25.6596 -25.6596 -25.6570 -25.6570 -25.6566 -25.6566 -25.1858 -25.1858 -25.1844 -25.1844 -25.1512 -25.1512 -25.1501 -25.1501 -9.4194 -9.4194 -9.4085 -9.4085 -9.3948 -9.3948 -9.3798 -9.3798 -9.2040 -9.2040 -9.1792 -9.1792 -9.1708 -9.1708 -9.1532 -9.1532 -9.1273 -9.1273 -9.1178 -9.1178 -9.0930 -9.0930 -9.0809 -9.0809 -9.0291 -9.0291 -9.0114 -9.0114 -8.9102 -8.9102 -8.8803 -8.8803 -8.7030 -8.7030 -8.6943 -8.6943 -8.6913 -8.6913 -8.6703 -8.6703 -8.5660 -8.5660 -8.5535 -8.5535 -8.5187 -8.5187 -8.5153 -8.5153 -7.8414 -7.8414 -7.7771 -7.7771 -7.7205 -7.7205 -7.6581 -7.6581 -7.0268 -7.0268 -6.9815 -6.9815 -6.9395 -6.9395 -6.8854 -6.8854 -3.5993 -3.5993 -3.5701 -3.5701 -3.5499 -3.5499 -3.5294 -3.5294 -3.3670 -3.3670 -3.3656 -3.3656 -3.3463 -3.3463 -3.3423 -3.3423 -2.0962 -2.0962 -2.0732 -2.0732 -2.0410 -2.0410 -2.0335 -2.0335 -1.8320 -1.8320 -1.8281 -1.8281 -1.7671 -1.7671 -1.7632 -1.7632 -1.4608 -1.4608 -1.4529 -1.4529 -1.3976 -1.3976 -1.3876 -1.3876 -0.1335 -0.1335 0.0414 0.0414 0.5550 0.5550 0.6485 0.6485 1.8138 1.8138 1.8778 1.8778 1.9164 1.9164 1.9970 1.9970 2.1028 2.1028 2.2929 2.2929 2.3287 2.3287 2.4747 2.4747 2.5374 2.5374 2.6669 2.6669 2.8614 2.8614 2.9368 2.9368 3.2069 3.2069 3.2810 3.2810 3.3248 3.3248 3.3515 3.3515 3.3743 3.3743 3.3984 3.3984 3.6429 3.6429 3.6780 3.6780 6.3300 6.3300 6.5402 6.5402 6.7675 6.7675 7.1616 7.1616 7.4232 7.4232 7.5878 7.5878 7.6658 7.6658 7.7436 7.7436 8.1353 8.1353 8.2342 8.2342 8.6218 8.6218 8.7312 8.7312 8.9321 8.9321 9.1657 9.1657 9.1828 9.1828 9.2381 9.2382 9.4683 9.4685 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 = 0.0000 0.3046 0.2266 ( 19875 PWs) bands (ev): -25.6611 -25.6611 -25.6595 -25.6595 -25.6570 -25.6570 -25.6566 -25.6566 -25.1858 -25.1858 -25.1844 -25.1844 -25.1512 -25.1512 -25.1501 -25.1501 -9.4165 -9.4165 -9.4108 -9.4108 -9.3939 -9.3939 -9.3799 -9.3799 -9.1993 -9.1993 -9.1919 -9.1919 -9.1665 -9.1665 -9.1502 -9.1502 -9.1321 -9.1321 -9.1181 -9.1181 -9.0854 -9.0854 -9.0775 -9.0775 -9.0238 -9.0238 -9.0103 -9.0103 -8.9176 -8.9176 -8.8930 -8.8930 -8.6997 -8.6997 -8.6940 -8.6940 -8.6909 -8.6909 -8.6740 -8.6740 -8.5658 -8.5658 -8.5534 -8.5534 -8.5183 -8.5183 -8.5145 -8.5145 -7.8091 -7.8091 -7.7916 -7.7916 -7.6941 -7.6941 -7.6896 -7.6896 -7.0480 -7.0480 -6.9793 -6.9793 -6.9267 -6.9267 -6.8870 -6.8870 -3.5938 -3.5938 -3.5759 -3.5759 -3.5462 -3.5462 -3.5337 -3.5337 -3.3668 -3.3668 -3.3659 -3.3659 -3.3463 -3.3463 -3.3421 -3.3421 -2.0895 -2.0895 -2.0749 -2.0749 -2.0442 -2.0442 -2.0382 -2.0382 -1.8310 -1.8310 -1.8290 -1.8290 -1.7662 -1.7662 -1.7637 -1.7637 -1.4606 -1.4606 -1.4531 -1.4531 -1.3975 -1.3975 -1.3872 -1.3872 -0.1197 -0.1197 0.0378 0.0378 0.5586 0.5586 0.6552 0.6552 1.7912 1.7912 1.8718 1.8718 1.8945 1.8945 1.9743 1.9743 2.1093 2.1093 2.2850 2.2850 2.4169 2.4169 2.4908 2.4908 2.5710 2.5710 2.6556 2.6556 2.8692 2.8692 2.9141 2.9141 3.1737 3.1737 3.2015 3.2015 3.3137 3.3137 3.3452 3.3452 3.3928 3.3928 3.4265 3.4265 3.6374 3.6374 3.6774 3.6774 6.4573 6.4573 6.7519 6.7519 6.8654 6.8654 6.9555 6.9555 7.3011 7.3011 7.4739 7.4739 7.5595 7.5595 7.7165 7.7165 8.0515 8.0515 8.3715 8.3715 8.6034 8.6034 8.7153 8.7153 8.8304 8.8304 9.0294 9.0294 9.2647 9.2647 9.3174 9.3174 9.5291 9.5292 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 = 0.3333-0.0000-0.0000 ( 19861 PWs) bands (ev): -25.6606 -25.6606 -25.6584 -25.6584 -25.6581 -25.6581 -25.6569 -25.6569 -25.1778 -25.1778 -25.1752 -25.1752 -25.1604 -25.1604 -25.1581 -25.1581 -9.4273 -9.4273 -9.4219 -9.4219 -9.3790 -9.3790 -9.3698 -9.3698 -9.2075 -9.2075 -9.1985 -9.1985 -9.1385 -9.1385 -9.1306 -9.1306 -9.1220 -9.1220 -9.1041 -9.1041 -9.0940 -9.0940 -9.0848 -9.0848 -8.9983 -8.9983 -8.9399 -8.9399 -8.9095 -8.9095 -8.8674 -8.8674 -8.7078 -8.7078 -8.6961 -8.6961 -8.6938 -8.6938 -8.6453 -8.6453 -8.6238 -8.6238 -8.5980 -8.5980 -8.5918 -8.5918 -8.5631 -8.5631 -7.8790 -7.8790 -7.7661 -7.7661 -7.7057 -7.7057 -7.6878 -7.6878 -6.9685 -6.9685 -6.9313 -6.9313 -6.9230 -6.9230 -6.9069 -6.9069 -3.6156 -3.6156 -3.5803 -3.5803 -3.5549 -3.5549 -3.5287 -3.5287 -3.3637 -3.3637 -3.3623 -3.3623 -3.3578 -3.3578 -3.3413 -3.3413 -2.1302 -2.1302 -2.0953 -2.0953 -2.0392 -2.0392 -2.0199 -2.0199 -1.8334 -1.8334 -1.8006 -1.8006 -1.7960 -1.7960 -1.7719 -1.7719 -1.4634 -1.4634 -1.4309 -1.4309 -1.4085 -1.4085 -1.3766 -1.3766 -0.1011 -0.1011 0.2501 0.2501 0.2577 0.2577 0.5456 0.5456 1.7402 1.7402 1.8140 1.8140 1.9415 1.9415 1.9640 1.9640 2.3086 2.3086 2.3982 2.3982 2.4549 2.4549 2.5799 2.5799 2.6335 2.6335 2.7607 2.7607 2.8594 2.8594 2.9420 2.9420 3.1534 3.1534 3.2143 3.2143 3.2932 3.2932 3.3142 3.3142 3.3660 3.3660 3.4674 3.4674 3.5031 3.5031 3.5908 3.5908 6.3230 6.3230 6.7087 6.7087 6.7431 6.7431 6.8436 6.8436 7.5448 7.5448 7.6547 7.6547 7.7113 7.7113 7.7831 7.7831 8.0891 8.0891 8.6198 8.6198 8.7205 8.7205 8.7742 8.7742 9.0782 9.0782 9.2144 9.2145 9.2675 9.2675 9.3473 9.3473 9.4228 9.4228 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 = 0.3333-0.0000 0.2266 ( 19891 PWs) bands (ev): -25.6607 -25.6607 -25.6584 -25.6584 -25.6581 -25.6581 -25.6570 -25.6570 -25.1778 -25.1778 -25.1752 -25.1752 -25.1604 -25.1604 -25.1582 -25.1582 -9.4258 -9.4258 -9.4228 -9.4228 -9.3796 -9.3796 -9.3688 -9.3688 -9.2046 -9.2046 -9.2029 -9.2029 -9.1387 -9.1387 -9.1316 -9.1316 -9.1266 -9.1266 -9.1036 -9.1036 -9.0906 -9.0906 -9.0857 -9.0857 -8.9831 -8.9831 -8.9431 -8.9431 -8.9083 -8.9083 -8.8745 -8.8745 -8.7083 -8.7083 -8.6994 -8.6994 -8.6964 -8.6964 -8.6489 -8.6489 -8.6238 -8.6238 -8.5964 -8.5964 -8.5923 -8.5923 -8.5654 -8.5654 -7.8254 -7.8254 -7.7863 -7.7863 -7.7299 -7.7299 -7.6861 -7.6861 -6.9603 -6.9603 -6.9449 -6.9449 -6.9403 -6.9403 -6.8875 -6.8875 -3.6045 -3.6045 -3.5755 -3.5755 -3.5614 -3.5614 -3.5377 -3.5377 -3.3641 -3.3641 -3.3625 -3.3625 -3.3578 -3.3578 -3.3412 -3.3412 -2.1154 -2.1154 -2.0852 -2.0852 -2.0537 -2.0537 -2.0333 -2.0333 -1.8340 -1.8340 -1.8023 -1.8023 -1.7946 -1.7946 -1.7718 -1.7718 -1.4636 -1.4636 -1.4314 -1.4314 -1.4089 -1.4089 -1.3770 -1.3770 -0.0885 -0.0885 0.2360 0.2360 0.2585 0.2585 0.5336 0.5336 1.7999 1.7999 1.8385 1.8385 1.9265 1.9265 2.0195 2.0195 2.2786 2.2786 2.4282 2.4282 2.4437 2.4437 2.6392 2.6392 2.6648 2.6648 2.7358 2.7358 2.7724 2.7724 2.9295 2.9295 3.0887 3.0887 3.2206 3.2206 3.2484 3.2484 3.2912 3.2912 3.3902 3.3902 3.4728 3.4728 3.4844 3.4844 3.5868 3.5868 6.3710 6.3710 6.7238 6.7238 6.8309 6.8309 7.0219 7.0219 7.2666 7.2666 7.3594 7.3594 7.6924 7.6924 7.9257 7.9257 8.1883 8.1883 8.5699 8.5699 8.7740 8.7740 8.8616 8.8616 9.0112 9.0112 9.1424 9.1424 9.2898 9.2898 9.4864 9.4864 9.6761 9.6761 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 0.3046-0.0000 ( 19877 PWs) bands (ev): -25.6600 -25.6600 -25.6588 -25.6588 -25.6580 -25.6580 -25.6573 -25.6573 -25.1772 -25.1772 -25.1759 -25.1759 -25.1599 -25.1599 -25.1587 -25.1587 -9.4207 -9.4207 -9.4137 -9.4137 -9.3954 -9.3954 -9.3864 -9.3864 -9.1969 -9.1969 -9.1830 -9.1830 -9.1652 -9.1652 -9.1502 -9.1502 -9.1101 -9.1101 -9.0989 -9.0989 -9.0909 -9.0909 -9.0823 -9.0823 -8.9843 -8.9843 -8.9479 -8.9479 -8.9100 -8.9100 -8.8773 -8.8773 -8.7183 -8.7183 -8.6968 -8.6968 -8.6886 -8.6886 -8.6539 -8.6539 -8.6111 -8.6111 -8.5980 -8.5980 -8.5885 -8.5885 -8.5733 -8.5733 -7.7958 -7.7958 -7.7387 -7.7387 -7.7350 -7.7350 -7.6774 -7.6774 -6.9833 -6.9833 -6.9633 -6.9633 -6.9427 -6.9427 -6.9127 -6.9127 -3.5881 -3.5881 -3.5656 -3.5656 -3.5565 -3.5565 -3.5392 -3.5392 -3.3638 -3.3638 -3.3616 -3.3616 -3.3589 -3.3589 -3.3426 -3.3426 -2.0921 -2.0921 -2.0761 -2.0761 -2.0423 -2.0423 -2.0344 -2.0344 -1.8356 -1.8356 -1.8001 -1.8001 -1.7978 -1.7978 -1.7709 -1.7709 -1.4636 -1.4636 -1.4302 -1.4302 -1.4105 -1.4105 -1.3793 -1.3793 -0.0408 -0.0408 0.1252 0.1252 0.2632 0.2632 0.3888 0.3888 1.8329 1.8329 1.8651 1.8651 1.9240 1.9240 1.9736 1.9736 2.2439 2.2439 2.3792 2.3792 2.4486 2.4486 2.5057 2.5057 2.5709 2.5709 2.7051 2.7051 2.8821 2.8821 2.9307 2.9307 3.2339 3.2339 3.2634 3.2634 3.3150 3.3150 3.3400 3.3400 3.4443 3.4443 3.4839 3.4839 3.5573 3.5573 3.6104 3.6104 6.5205 6.5205 6.6399 6.6399 6.7315 6.7315 6.8681 6.8681 7.5062 7.5062 7.6794 7.6794 7.7332 7.7332 7.9346 7.9346 8.2477 8.2477 8.5393 8.5393 8.5835 8.5835 8.6722 8.6722 8.9957 8.9957 9.0236 9.0236 9.2975 9.2975 9.3819 9.3820 9.5535 9.5536 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 0.3046 0.2266 ( 19886 PWs) bands (ev): -25.6601 -25.6601 -25.6588 -25.6588 -25.6580 -25.6580 -25.6573 -25.6573 -25.1772 -25.1772 -25.1759 -25.1759 -25.1599 -25.1599 -25.1587 -25.1587 -9.4188 -9.4188 -9.4145 -9.4145 -9.3945 -9.3945 -9.3864 -9.3864 -9.1946 -9.1946 -9.1856 -9.1856 -9.1637 -9.1637 -9.1516 -9.1516 -9.1138 -9.1138 -9.1013 -9.1013 -9.0903 -9.0903 -9.0804 -9.0804 -8.9766 -8.9766 -8.9471 -8.9471 -8.9121 -8.9121 -8.8819 -8.8819 -8.7196 -8.7196 -8.6983 -8.6983 -8.6899 -8.6899 -8.6571 -8.6571 -8.6108 -8.6108 -8.5958 -8.5958 -8.5875 -8.5875 -8.5741 -8.5741 -7.7718 -7.7718 -7.7598 -7.7598 -7.7042 -7.7042 -7.6996 -7.6996 -6.9990 -6.9990 -6.9594 -6.9594 -6.9329 -6.9329 -6.9185 -6.9185 -3.5832 -3.5832 -3.5661 -3.5661 -3.5569 -3.5569 -3.5439 -3.5439 -3.3638 -3.3638 -3.3616 -3.3616 -3.3587 -3.3587 -3.3426 -3.3426 -2.0867 -2.0867 -2.0703 -2.0703 -2.0509 -2.0509 -2.0395 -2.0395 -1.8357 -1.8357 -1.8007 -1.8007 -1.7969 -1.7969 -1.7707 -1.7707 -1.4636 -1.4636 -1.4301 -1.4301 -1.4103 -1.4103 -1.3789 -1.3789 -0.0292 -0.0292 0.1238 0.1238 0.2702 0.2702 0.3909 0.3909 1.8072 1.8072 1.8523 1.8523 1.8942 1.8942 1.9407 1.9407 2.3132 2.3132 2.4076 2.4076 2.4481 2.4481 2.5067 2.5067 2.6372 2.6372 2.7025 2.7025 2.8918 2.8918 2.9453 2.9453 3.1878 3.1878 3.2358 3.2358 3.2980 3.2980 3.3123 3.3123 3.4297 3.4297 3.4893 3.4893 3.5537 3.5537 3.6015 3.6015 6.5938 6.5938 6.8244 6.8244 6.8888 6.8888 7.0293 7.0293 7.1913 7.1913 7.3964 7.3964 7.5887 7.5887 7.7018 7.7018 8.2020 8.2020 8.5728 8.5728 8.7388 8.7388 8.8428 8.8428 8.9878 8.9878 9.1775 9.1775 9.2222 9.2222 9.5314 9.5314 9.6013 9.6014 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 the Fermi energy is 5.2793 ev ! total energy = -1037.59137139 Ry Harris-Foulkes estimate = -1037.59137139 Ry estimated scf accuracy < 1.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -368.00541863 Ry hartree contribution = 257.36560440 Ry xc contribution = -259.12004554 Ry ewald contribution = -667.83151162 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K2HgS2.save init_run : 7.17s CPU 7.79s WALL ( 1 calls) electrons : 225.28s CPU 232.99s WALL ( 1 calls) Called by init_run: wfcinit : 5.94s CPU 6.33s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 193.34s CPU 196.00s WALL ( 11 calls) sum_band : 26.58s CPU 29.14s WALL ( 11 calls) v_of_rho : 0.25s CPU 0.25s WALL ( 12 calls) v_h : 0.02s CPU 0.02s WALL ( 12 calls) v_xc : 0.23s CPU 0.23s WALL ( 12 calls) newd : 5.12s CPU 7.76s WALL ( 12 calls) mix_rho : 0.20s CPU 0.20s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.36s CPU 0.33s WALL ( 184 calls) cegterg : 187.86s CPU 190.46s WALL ( 88 calls) Called by sum_band: sum_band:bec : 2.32s CPU 2.31s WALL ( 88 calls) addusdens : 3.27s CPU 5.65s WALL ( 11 calls) Called by *egterg: h_psi : 111.01s CPU 112.13s WALL ( 493 calls) s_psi : 13.72s CPU 13.77s WALL ( 493 calls) g_psi : 0.13s CPU 0.11s WALL ( 397 calls) cdiaghg : 50.93s CPU 51.10s WALL ( 485 calls) cegterg:over : 7.48s CPU 7.50s WALL ( 397 calls) cegterg:upda : 5.35s CPU 5.33s WALL ( 397 calls) cegterg:last : 1.87s CPU 1.89s WALL ( 88 calls) cdiaghg:chol : 1.98s CPU 2.07s WALL ( 485 calls) cdiaghg:inve : 1.87s CPU 1.82s WALL ( 485 calls) cdiaghg:para : 4.09s CPU 4.05s WALL ( 970 calls) Called by h_psi: h_psi:vloc : 88.35s CPU 89.29s WALL ( 493 calls) h_psi:vnl : 22.41s CPU 22.59s WALL ( 493 calls) add_vuspsi : 11.15s CPU 11.35s WALL ( 493 calls) General routines calbec : 15.18s CPU 15.13s WALL ( 581 calls) fft : 0.67s CPU 0.71s WALL ( 356 calls) ffts : 0.10s CPU 0.09s WALL ( 92 calls) fftw : 100.33s CPU 101.40s WALL ( 240256 calls) interpolate : 0.28s CPU 0.28s WALL ( 92 calls) Parallel routines fft_scatter : 71.26s CPU 72.00s WALL ( 240704 calls) PWSCF : 4m 3.42s CPU 4m13.47s WALL This run was terminated on: 23:25:40 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=