Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:14 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 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 band group 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 305 126 34 19676 5222 734 Max 306 127 35 19678 5244 737 Sum 10993 4543 1237 708361 188445 26457 bravais-lattice index = 14 lattice parameter (alat) = 19.5776 a.u. unit-cell volume = 4944.6798 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 19.577561 celldm(2)= 1.000000 celldm(3)= 0.760907 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.760907 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.314220 ) PseudoPot. # 1 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. # 2 for Se read from file: /users/gautes/Pseudo/Se.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 38611c150961c07dbd63be353364166d 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 1211 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 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 Hg 12.00 200.59000 Hg( 1.00) Se 6.00 78.96000 Se( 1.00) K 9.00 39.09830 K( 1.00) 12 Sym. Ops. (no 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 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 6) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 10 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.3804537 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_6v (6mm) there are 9 classes and 3 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3s_v 3s_d -C2 -3s_v -3s_d G_7 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 G_8 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 G_9 2.00 -2.00 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 2C6 3 4 60 deg rotation - cryst. axis [0,0,1] -2C6 -3 -4 60 deg rotation - cryst. axis [0,0,1] E 2C3 5 6 120 deg rotation - cryst. axis [0,0,1] -2C3 -5 -6 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 7 -7 9 10 -10 -9 inv. 180 deg rotation - cart. axis [0,1,0] 3s_d-3s_d 8 -8 12 -11 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 6 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 0.4380735), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4380735), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4380735), wk = 0.1481481 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.4444444 k( 5) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 Dense grid: 708361 G-vectors FFT dimensions: ( 128, 128, 100) Smooth grid: 188445 G-vectors FFT dimensions: ( 81, 81, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.36 Mb ( 1322, 216) NL pseudopotentials 5.93 Mb ( 661, 588) Each V/rho on FFT grid 0.75 Mb ( 49152) Each G-vector array 0.15 Mb ( 19677) G-vector shells 0.06 Mb ( 8420) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.43 Mb ( 1322, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 3.88 Mb ( 588, 2, 216) Arrays for rho mixing 6.00 Mb ( 49152, 8) Initial potential from superposition of free atoms starting charge 179.77325, renormalised to 180.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 14.2 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.8 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.78E-04, avg # of iterations = 4.0 total cpu time spent up to now is 47.2 secs total energy = -1072.30864996 Ry Harris-Foulkes estimate = -1073.22398530 Ry estimated scf accuracy < 1.31000191 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.28E-04, avg # of iterations = 5.7 total cpu time spent up to now is 70.3 secs total energy = -1072.65083203 Ry Harris-Foulkes estimate = -1073.05230763 Ry estimated scf accuracy < 0.72941565 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.05E-04, avg # of iterations = 2.3 total cpu time spent up to now is 86.3 secs total energy = -1072.81415773 Ry Harris-Foulkes estimate = -1072.82950875 Ry estimated scf accuracy < 0.03093558 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.72E-05, avg # of iterations = 11.2 total cpu time spent up to now is 115.3 secs total energy = -1072.82472158 Ry Harris-Foulkes estimate = -1072.83131923 Ry estimated scf accuracy < 0.01760994 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.78E-06, avg # of iterations = 3.7 total cpu time spent up to now is 132.5 secs total energy = -1072.82805223 Ry Harris-Foulkes estimate = -1072.82828851 Ry estimated scf accuracy < 0.00054006 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.00E-07, avg # of iterations = 5.8 total cpu time spent up to now is 156.1 secs total energy = -1072.82831180 Ry Harris-Foulkes estimate = -1072.82836669 Ry estimated scf accuracy < 0.00014544 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-08, avg # of iterations = 3.0 total cpu time spent up to now is 171.6 secs total energy = -1072.82832890 Ry Harris-Foulkes estimate = -1072.82832913 Ry estimated scf accuracy < 0.00001816 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-08, avg # of iterations = 4.0 total cpu time spent up to now is 189.2 secs total energy = -1072.82833332 Ry Harris-Foulkes estimate = -1072.82833322 Ry estimated scf accuracy < 0.00000104 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.78E-10, avg # of iterations = 3.0 total cpu time spent up to now is 207.9 secs total energy = -1072.82833367 Ry Harris-Foulkes estimate = -1072.82833373 Ry estimated scf accuracy < 0.00000030 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.64E-10, avg # of iterations = 3.0 total cpu time spent up to now is 224.4 secs total energy = -1072.82833376 Ry Harris-Foulkes estimate = -1072.82833377 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.85E-11, avg # of iterations = 4.0 total cpu time spent up to now is 242.2 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 23677 PWs) bands (ev): -25.9306 -25.9306 -25.9241 -25.9241 -25.9238 -25.9238 -25.9238 -25.9238 -25.9234 -25.9234 -25.9234 -25.9234 -25.8297 -25.8297 -25.8295 -25.8295 -25.8295 -25.8295 -25.8243 -25.8243 -25.8214 -25.8214 -25.8214 -25.8214 -9.7103 -9.7103 -9.7069 -9.7069 -9.7029 -9.7029 -9.6673 -9.6673 -9.6614 -9.6614 -9.6550 -9.6550 -9.6296 -9.6296 -9.6186 -9.6186 -9.6010 -9.6010 -9.5990 -9.5990 -9.5804 -9.5804 -9.4937 -9.4937 -9.4697 -9.4697 -9.4405 -9.4405 -9.4282 -9.4282 -9.4203 -9.4203 -9.4130 -9.4130 -9.3912 -9.3912 -9.3740 -9.3740 -9.3704 -9.3704 -9.3661 -9.3661 -9.3612 -9.3612 -9.3514 -9.3514 -9.3453 -9.3453 -9.2938 -9.2938 -9.2767 -9.2767 -9.2723 -9.2723 -9.2664 -9.2664 -9.2648 -9.2648 -9.2304 -9.2304 -9.2253 -9.2253 -9.2217 -9.2217 -9.2008 -9.2008 -9.1924 -9.1924 -9.1837 -9.1837 -9.1691 -9.1691 -7.3517 -7.3517 -7.1372 -7.1372 -7.0581 -7.0581 -7.0016 -7.0016 -6.9758 -6.9758 -6.9721 -6.9721 -6.9426 -6.9426 -6.9378 -6.9378 -2.9529 -2.9529 -2.9511 -2.9511 -2.9506 -2.9506 -2.9419 -2.9419 -1.3058 -1.3058 -1.3036 -1.3036 -1.2521 -1.2521 -1.2507 -1.2507 -1.2366 -1.2366 -1.2364 -1.2364 -0.1785 -0.1785 -0.1480 -0.1480 1.9289 1.9289 1.9691 1.9691 2.1210 2.1210 2.2562 2.2562 2.3973 2.3973 2.3993 2.3993 2.9061 2.9061 3.0262 3.0262 3.0849 3.0849 3.0890 3.0890 3.1311 3.1311 3.1454 3.1454 3.1606 3.1606 3.2705 3.2705 3.2847 3.2847 3.3127 3.3127 3.3622 3.3622 3.4960 3.4960 3.5115 3.5115 3.5298 3.5298 3.7274 3.7274 3.8547 3.8547 5.2068 5.2068 6.4132 6.4132 7.0651 7.0651 7.5024 7.5024 7.7163 7.7163 7.7420 7.7420 7.8547 7.8547 7.8593 7.8593 7.8755 7.8755 8.0149 8.0149 8.3223 8.3223 8.4638 8.4638 8.6753 8.6753 8.7230 8.7230 8.8668 8.8668 8.8770 8.8770 8.9026 8.9026 8.9991 8.9998 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 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 0.0000 0.0000 k = 0.0000 0.0000 0.4381 ( 23479 PWs) bands (ev): -25.9289 -25.9289 -25.9256 -25.9256 -25.9236 -25.9236 -25.9236 -25.9236 -25.9234 -25.9234 -25.9234 -25.9234 -25.8283 -25.8283 -25.8275 -25.8275 -25.8275 -25.8275 -25.8256 -25.8256 -25.8234 -25.8234 -25.8234 -25.8234 -9.7004 -9.7004 -9.6984 -9.6984 -9.6958 -9.6958 -9.6781 -9.6781 -9.6742 -9.6742 -9.6710 -9.6710 -9.6130 -9.6130 -9.6062 -9.6062 -9.5979 -9.5979 -9.5910 -9.5910 -9.5842 -9.5842 -9.5289 -9.5289 -9.4446 -9.4446 -9.4338 -9.4338 -9.4283 -9.4283 -9.4067 -9.4067 -9.4050 -9.4050 -9.3972 -9.3972 -9.3948 -9.3948 -9.3805 -9.3805 -9.3623 -9.3623 -9.3570 -9.3570 -9.3529 -9.3529 -9.3481 -9.3481 -9.2903 -9.2903 -9.2753 -9.2753 -9.2586 -9.2586 -9.2569 -9.2569 -9.2504 -9.2504 -9.2310 -9.2310 -9.2275 -9.2275 -9.2275 -9.2275 -9.2120 -9.2120 -9.2044 -9.2044 -9.1968 -9.1968 -9.1849 -9.1849 -7.2738 -7.2738 -7.1602 -7.1602 -7.0610 -7.0610 -7.0399 -7.0399 -6.9657 -6.9657 -6.9618 -6.9618 -6.9490 -6.9490 -6.9446 -6.9446 -2.9571 -2.9571 -2.9561 -2.9561 -2.9486 -2.9486 -2.9440 -2.9440 -1.3143 -1.3143 -1.3132 -1.3132 -1.2516 -1.2516 -1.2494 -1.2494 -1.2442 -1.2442 -1.2415 -1.2415 -0.1893 -0.1893 -0.1707 -0.1707 2.0115 2.0115 2.0496 2.0496 2.2240 2.2240 2.2563 2.2563 2.3023 2.3023 2.4442 2.4442 2.8981 2.8981 2.9728 2.9728 3.0238 3.0238 3.0721 3.0721 3.1361 3.1361 3.1447 3.1447 3.2621 3.2621 3.3064 3.3064 3.3151 3.3151 3.3156 3.3156 3.3358 3.3358 3.3377 3.3377 3.5129 3.5129 3.5818 3.5818 3.5960 3.5960 3.6905 3.6905 5.7607 5.7607 6.1634 6.1634 7.2871 7.2871 7.5633 7.5633 7.6736 7.6736 7.7289 7.7289 7.7657 7.7657 7.9917 7.9917 8.0195 8.0195 8.0254 8.0254 8.5312 8.5312 8.5744 8.5744 8.6663 8.6663 8.6710 8.6710 8.7372 8.7372 8.8203 8.8203 8.8712 8.8712 8.8983 8.8983 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 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 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 23536 PWs) bands (ev): -25.9291 -25.9291 -25.9258 -25.9258 -25.9246 -25.9246 -25.9237 -25.9237 -25.9231 -25.9231 -25.9225 -25.9225 -25.8301 -25.8301 -25.8300 -25.8300 -25.8295 -25.8295 -25.8231 -25.8231 -25.8215 -25.8215 -25.8214 -25.8214 -9.7212 -9.7177 -9.7112 -9.6966 -9.6961 -9.6895 -9.6794 -9.6743 -9.6635 -9.6602 -9.6597 -9.6518 -9.6243 -9.6195 -9.6188 -9.6169 -9.6031 -9.5992 -9.5890 -9.5820 -9.5780 -9.5698 -9.5144 -9.5120 -9.4669 -9.4571 -9.4473 -9.4421 -9.4307 -9.4259 -9.4226 -9.4147 -9.4073 -9.4038 -9.3992 -9.3928 -9.3906 -9.3861 -9.3806 -9.3751 -9.3733 -9.3625 -9.3601 -9.3593 -9.3513 -9.3427 -9.3331 -9.3252 -9.3009 -9.2936 -9.2820 -9.2808 -9.2683 -9.2681 -9.2625 -9.2593 -9.2542 -9.2537 -9.2366 -9.2360 -9.2327 -9.2318 -9.2197 -9.2176 -9.2108 -9.2080 -9.1920 -9.1870 -9.1854 -9.1848 -9.1795 -9.1747 -7.2855 -7.2854 -7.1656 -7.1648 -7.0482 -7.0481 -7.0073 -7.0059 -6.9962 -6.9948 -6.9808 -6.9780 -6.9579 -6.9548 -6.9388 -6.9363 -2.9537 -2.9522 -2.9517 -2.9507 -2.9505 -2.9503 -2.9460 -2.9455 -1.3092 -1.3081 -1.3062 -1.3047 -1.2524 -1.2511 -1.2503 -1.2466 -1.2426 -1.2416 -1.2396 -1.2392 -0.1427 -0.1427 -0.1266 -0.1264 1.9857 2.0476 2.0586 2.0847 2.1328 2.1788 2.2096 2.2474 2.3552 2.4076 2.4145 2.4189 2.8971 2.9140 2.9562 2.9819 3.0171 3.0237 3.0634 3.0657 3.0938 3.1159 3.1281 3.1373 3.1622 3.1757 3.1888 3.2119 3.2188 3.2277 3.2635 3.2738 3.2937 3.3084 3.3364 3.3635 3.5022 3.5096 3.5742 3.5986 3.6332 3.6467 3.8017 3.8043 5.7864 5.7912 6.4990 6.5004 7.0347 7.0748 7.3732 7.3984 7.5903 7.6052 7.8184 7.8478 7.8660 7.8676 8.0268 8.0362 8.0924 8.1076 8.1577 8.1824 8.2771 8.2820 8.4287 8.4379 8.5643 8.5688 8.6906 8.7163 8.7347 8.7445 8.7969 8.8075 8.9363 8.9437 8.9756 9.0352 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 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 0.0000 0.0000 k = 0.0000 0.3849 0.4381 ( 23533 PWs) bands (ev): -25.9277 -25.9277 -25.9255 -25.9255 -25.9246 -25.9246 -25.9241 -25.9241 -25.9237 -25.9237 -25.9230 -25.9230 -25.8289 -25.8289 -25.8288 -25.8288 -25.8275 -25.8275 -25.8241 -25.8241 -25.8234 -25.8234 -25.8231 -25.8231 -9.7137 -9.7122 -9.7016 -9.7005 -9.6942 -9.6869 -9.6830 -9.6798 -9.6692 -9.6684 -9.6624 -9.6604 -9.6205 -9.6193 -9.6112 -9.6079 -9.5931 -9.5919 -9.5803 -9.5786 -9.5754 -9.5703 -9.5397 -9.5351 -9.4513 -9.4465 -9.4457 -9.4331 -9.4253 -9.4219 -9.4152 -9.4117 -9.4078 -9.4042 -9.4022 -9.3994 -9.3914 -9.3909 -9.3872 -9.3771 -9.3662 -9.3622 -9.3603 -9.3587 -9.3544 -9.3442 -9.3426 -9.3354 -9.2924 -9.2875 -9.2773 -9.2707 -9.2637 -9.2602 -9.2560 -9.2521 -9.2494 -9.2488 -9.2439 -9.2341 -9.2298 -9.2283 -9.2236 -9.2227 -9.2176 -9.2161 -9.2042 -9.2020 -9.1971 -9.1963 -9.1901 -9.1862 -7.2299 -7.2292 -7.1660 -7.1653 -7.0516 -7.0515 -7.0319 -7.0301 -6.9929 -6.9925 -6.9729 -6.9700 -6.9672 -6.9661 -6.9468 -6.9455 -2.9593 -2.9578 -2.9578 -2.9572 -2.9481 -2.9479 -2.9458 -2.9456 -1.3184 -1.3177 -1.3150 -1.3140 -1.2564 -1.2542 -1.2519 -1.2506 -1.2447 -1.2446 -1.2413 -1.2408 -0.1599 -0.1596 -0.1499 -0.1497 2.0855 2.1156 2.1512 2.1627 2.1923 2.2172 2.3082 2.3117 2.3450 2.3505 2.4308 2.4520 2.8383 2.8551 2.8780 2.8881 2.9254 2.9453 2.9943 2.9975 3.0976 3.1020 3.1213 3.1279 3.1782 3.1899 3.2127 3.2340 3.2576 3.2785 3.2935 3.2999 3.3211 3.3297 3.3458 3.3492 3.4903 3.5052 3.5537 3.5657 3.6081 3.6263 3.6899 3.6925 6.1469 6.1608 6.4404 6.4439 7.1351 7.1681 7.4020 7.4302 7.5767 7.5903 7.8990 7.9115 7.9370 7.9641 8.0330 8.0511 8.1589 8.1693 8.2517 8.2595 8.3541 8.3601 8.4125 8.4544 8.5401 8.5435 8.5637 8.5736 8.6728 8.6740 8.7920 8.7929 8.8242 8.8481 8.9283 8.9325 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 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 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 23556 PWs) bands (ev): -25.9271 -25.9271 -25.9265 -25.9265 -25.9265 -25.9265 -25.9234 -25.9234 -25.9227 -25.9227 -25.9227 -25.9227 -25.8303 -25.8303 -25.8303 -25.8303 -25.8296 -25.8296 -25.8221 -25.8221 -25.8221 -25.8221 -25.8213 -25.8213 -9.7238 -9.7232 -9.7090 -9.7090 -9.6935 -9.6756 -9.6756 -9.6742 -9.6641 -9.6641 -9.6597 -9.6597 -9.6200 -9.6162 -9.6162 -9.6028 -9.6028 -9.5955 -9.5881 -9.5881 -9.5614 -9.5504 -9.5385 -9.5385 -9.4551 -9.4507 -9.4449 -9.4449 -9.4291 -9.4291 -9.4276 -9.4176 -9.4176 -9.4029 -9.4029 -9.3990 -9.3856 -9.3814 -9.3814 -9.3756 -9.3749 -9.3749 -9.3551 -9.3551 -9.3475 -9.3323 -9.3323 -9.3244 -9.3007 -9.3007 -9.2928 -9.2645 -9.2645 -9.2611 -9.2605 -9.2556 -9.2556 -9.2470 -9.2466 -9.2466 -9.2398 -9.2288 -9.2288 -9.2126 -9.2053 -9.2053 -9.1948 -9.1870 -9.1870 -9.1842 -9.1842 -9.1794 -7.2135 -7.2125 -7.2125 -7.2125 -7.0407 -7.0407 -7.0170 -7.0159 -7.0139 -7.0139 -6.9896 -6.9896 -6.9446 -6.9439 -6.9439 -6.9412 -2.9528 -2.9528 -2.9519 -2.9506 -2.9506 -2.9497 -2.9481 -2.9481 -1.3106 -1.3106 -1.3065 -1.3054 -1.2496 -1.2496 -1.2490 -1.2464 -1.2464 -1.2435 -1.2423 -1.2423 -0.1215 -0.1214 -0.1186 -0.1186 2.0718 2.0924 2.0924 2.1469 2.1507 2.1507 2.2882 2.2882 2.3168 2.3699 2.3821 2.3821 2.9510 2.9510 2.9678 2.9683 3.0043 3.0043 3.0086 3.0202 3.0477 3.0477 3.0838 3.0838 3.1236 3.1236 3.1587 3.1675 3.2087 3.2087 3.2531 3.2531 3.3008 3.3008 3.3082 3.3533 3.4969 3.4969 3.5649 3.5649 3.6920 3.7204 3.7347 3.7347 6.4324 6.4324 6.4407 6.4417 6.5544 6.5544 7.6488 7.6488 7.6489 7.6579 7.6869 7.6869 7.9682 7.9682 8.1632 8.1750 8.1816 8.1816 8.2383 8.2390 8.2434 8.2434 8.2631 8.2631 8.5119 8.5119 8.5844 8.6531 8.7256 8.7256 8.7947 8.7947 8.9673 8.9674 9.0587 9.0741 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 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 0.0000 0.0000 k = 0.3333 0.5774 0.4381 ( 23547 PWs) bands (ev): -25.9262 -25.9262 -25.9258 -25.9258 -25.9258 -25.9258 -25.9243 -25.9243 -25.9233 -25.9233 -25.9233 -25.9233 -25.8292 -25.8292 -25.8292 -25.8292 -25.8275 -25.8275 -25.8234 -25.8234 -25.8233 -25.8233 -25.8233 -25.8233 -9.7226 -9.7145 -9.7020 -9.7020 -9.7005 -9.6809 -9.6784 -9.6784 -9.6666 -9.6666 -9.6590 -9.6590 -9.6214 -9.6214 -9.6103 -9.5985 -9.5932 -9.5932 -9.5770 -9.5770 -9.5621 -9.5560 -9.5536 -9.5536 -9.4497 -9.4497 -9.4379 -9.4356 -9.4228 -9.4228 -9.4157 -9.4145 -9.4145 -9.4049 -9.4039 -9.4039 -9.3980 -9.3862 -9.3820 -9.3820 -9.3720 -9.3720 -9.3537 -9.3537 -9.3491 -9.3375 -9.3375 -9.3362 -9.2941 -9.2941 -9.2761 -9.2633 -9.2633 -9.2619 -9.2520 -9.2520 -9.2511 -9.2484 -9.2427 -9.2427 -9.2272 -9.2258 -9.2254 -9.2254 -9.2164 -9.2164 -9.2104 -9.2004 -9.2004 -9.1928 -9.1893 -9.1893 -7.1869 -7.1865 -7.1864 -7.1864 -7.0265 -7.0255 -7.0255 -7.0253 -7.0242 -7.0242 -6.9997 -6.9997 -6.9541 -6.9529 -6.9529 -6.9519 -2.9607 -2.9607 -2.9560 -2.9551 -2.9509 -2.9509 -2.9445 -2.9445 -1.3198 -1.3198 -1.3159 -1.3152 -1.2578 -1.2578 -1.2515 -1.2489 -1.2443 -1.2443 -1.2424 -1.2424 -0.1435 -0.1430 -0.1406 -0.1406 2.1694 2.1694 2.1962 2.2411 2.2433 2.2433 2.2632 2.2632 2.3692 2.3970 2.4318 2.4318 2.8138 2.8138 2.8485 2.8485 2.8875 2.9248 2.9692 2.9692 2.9929 3.0191 3.0797 3.0797 3.1918 3.1918 3.2089 3.2214 3.2459 3.2459 3.2870 3.3110 3.3110 3.3126 3.3777 3.3777 3.4450 3.4450 3.5851 3.5851 3.6081 3.6163 3.6795 3.6795 6.6318 6.6318 6.6435 6.6460 6.7235 6.7235 7.2342 7.2342 7.7719 7.8062 7.8115 7.8115 8.1155 8.1407 8.1667 8.1667 8.2962 8.2998 8.2998 8.3226 8.3245 8.3245 8.3562 8.3562 8.4349 8.4416 8.4416 8.4438 8.6589 8.6820 8.6820 8.6915 8.7660 8.7660 8.8697 8.8698 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 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 0.0000 0.0000 the Fermi energy is 4.7189 ev ! total energy = -1072.82833377 Ry Harris-Foulkes estimate = -1072.82833377 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -425.85502607 Ry hartree contribution = 276.52524577 Ry xc contribution = -251.53260959 Ry ewald contribution = -671.96594388 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K6HgSe4.save init_run : 12.55s CPU 9.01s WALL ( 1 calls) electrons : 313.52s CPU 228.09s WALL ( 1 calls) Called by init_run: wfcinit : 7.42s CPU 5.22s WALL ( 1 calls) potinit : 0.58s CPU 0.52s WALL ( 1 calls) Called by electrons: c_bands : 209.31s CPU 168.49s WALL ( 12 calls) sum_band : 84.82s CPU 46.31s WALL ( 12 calls) v_of_rho : 0.98s CPU 0.51s WALL ( 12 calls) v_h : 0.09s CPU 0.04s WALL ( 12 calls) v_xc : 0.90s CPU 0.46s WALL ( 12 calls) newd : 18.71s CPU 12.86s WALL ( 12 calls) mix_rho : 0.50s CPU 0.26s WALL ( 12 calls) Called by c_bands: init_us_2 : 1.28s CPU 0.65s WALL ( 150 calls) cegterg : 194.14s CPU 160.59s WALL ( 72 calls) Called by sum_band: sum_band:bec : 4.62s CPU 2.39s WALL ( 72 calls) addusdens : 16.21s CPU 10.88s WALL ( 12 calls) Called by *egterg: h_psi : 117.00s CPU 82.55s WALL ( 411 calls) s_psi : 13.89s CPU 13.84s WALL ( 411 calls) g_psi : 0.26s CPU 0.29s WALL ( 333 calls) cdiaghg : 38.46s CPU 39.24s WALL ( 399 calls) cegterg:over : 9.87s CPU 9.88s WALL ( 333 calls) cegterg:upda : 9.11s CPU 9.29s WALL ( 333 calls) cegterg:last : 3.30s CPU 3.30s WALL ( 72 calls) cdiaghg:chol : 2.54s CPU 2.67s WALL ( 399 calls) cdiaghg:inve : 1.90s CPU 1.97s WALL ( 399 calls) cdiaghg:para : 3.69s CPU 3.78s WALL ( 798 calls) Called by h_psi: h_psi:vloc : 91.65s CPU 57.37s WALL ( 411 calls) h_psi:vnl : 24.46s CPU 24.49s WALL ( 411 calls) add_vuspsi : 12.68s CPU 12.76s WALL ( 411 calls) General routines calbec : 24.80s CPU 18.33s WALL ( 483 calls) fft : 1.89s CPU 1.03s WALL ( 366 calls) ffts : 0.23s CPU 0.12s WALL ( 96 calls) fftw : 111.10s CPU 64.80s WALL ( 198260 calls) interpolate : 0.72s CPU 0.37s WALL ( 96 calls) Parallel routines fft_scatter : 36.82s CPU 25.52s WALL ( 198722 calls) PWSCF : 5m32.68s CPU 4m 7.97s WALL This run was terminated on: 19:48:22 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=