Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:44:16 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 282 117 31 17694 4689 661 Max 283 118 32 17699 4720 666 Sum 10183 4231 1147 637083 169387 23905 bravais-lattice index = 14 lattice parameter (alat) = 18.8595 a.u. unit-cell volume = 4447.1480 (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)= 18.859465 celldm(2)= 1.000000 celldm(3)= 0.765531 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 0.765531 ) 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 1.306283 ) 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) 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 ) ( 0.3827655 ) 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 ) ( 0.3827655 ) 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 ) ( 0.3827655 ) 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 ) ( 0.3827655 ) 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 ) ( 0.3827655 ) 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 ) ( 0.3827655 ) 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 0.4354276), wk = 0.0740741 k( 3) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.2222222 k( 4) = ( 0.0000000 0.3849002 0.4354276), wk = 0.4444444 k( 5) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.5773503 0.4354276), 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: 637083 G-vectors FFT dimensions: ( 125, 125, 96) Smooth grid: 169387 G-vectors FFT dimensions: ( 80, 80, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.90 Mb ( 1182, 216) NL pseudopotentials 6.75 Mb ( 591, 748) Each V/rho on FFT grid 0.72 Mb ( 46875) Each G-vector array 0.14 Mb ( 17699) G-vector shells 0.06 Mb ( 7506) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 15.58 Mb ( 1182, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.93 Mb ( 748, 2, 216) Arrays for rho mixing 5.72 Mb ( 46875, 8) Initial potential from superposition of free atoms starting charge 179.77359, renormalised to 180.00000 Starting wfc are 292 randomized atomic wfcs total cpu time spent up to now is 14.0 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 total cpu time spent up to now is 33.7 secs total energy = -1072.68272568 Ry Harris-Foulkes estimate = -1074.14566212 Ry estimated scf accuracy < 1.99962737 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-03, avg # of iterations = 5.7 total cpu time spent up to now is 57.0 secs total energy = -1073.31915207 Ry Harris-Foulkes estimate = -1074.14659486 Ry estimated scf accuracy < 1.64696027 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.15E-04, avg # of iterations = 2.0 total cpu time spent up to now is 73.4 secs total energy = -1073.66131966 Ry Harris-Foulkes estimate = -1073.66537584 Ry estimated scf accuracy < 0.01689274 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 9.5 total cpu time spent up to now is 113.0 secs total energy = -1073.67025535 Ry Harris-Foulkes estimate = -1073.67808381 Ry estimated scf accuracy < 0.01818526 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.38E-06, avg # of iterations = 4.0 total cpu time spent up to now is 131.3 secs total energy = -1073.67366343 Ry Harris-Foulkes estimate = -1073.67397387 Ry estimated scf accuracy < 0.00066005 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-07, avg # of iterations = 3.8 total cpu time spent up to now is 152.4 secs total energy = -1073.67381399 Ry Harris-Foulkes estimate = -1073.67385791 Ry estimated scf accuracy < 0.00009263 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.15E-08, avg # of iterations = 3.0 total cpu time spent up to now is 170.4 secs total energy = -1073.67383765 Ry Harris-Foulkes estimate = -1073.67384528 Ry estimated scf accuracy < 0.00002089 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.16E-08, avg # of iterations = 3.0 total cpu time spent up to now is 187.9 secs total energy = -1073.67384334 Ry Harris-Foulkes estimate = -1073.67384424 Ry estimated scf accuracy < 0.00000252 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.40E-09, avg # of iterations = 3.0 total cpu time spent up to now is 205.9 secs total energy = -1073.67384402 Ry Harris-Foulkes estimate = -1073.67384403 Ry estimated scf accuracy < 0.00000021 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.3 total cpu time spent up to now is 226.5 secs total energy = -1073.67384411 Ry Harris-Foulkes estimate = -1073.67384411 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.63E-11, avg # of iterations = 3.0 total cpu time spent up to now is 243.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21115 PWs) bands (ev): -25.4810 -25.4810 -25.4671 -25.4671 -25.4665 -25.4665 -25.4665 -25.4665 -25.4661 -25.4661 -25.4661 -25.4661 -25.3857 -25.3857 -25.3857 -25.3857 -25.3829 -25.3829 -25.3787 -25.3787 -25.3748 -25.3748 -25.3748 -25.3748 -9.3042 -9.3042 -9.2970 -9.2970 -9.2932 -9.2932 -9.2401 -9.2401 -9.2311 -9.2311 -9.2248 -9.2248 -9.2164 -9.2164 -9.2132 -9.2132 -9.1891 -9.1891 -9.1864 -9.1864 -9.1702 -9.1702 -9.0604 -9.0604 -9.0492 -9.0492 -9.0035 -9.0035 -8.9983 -8.9983 -8.9944 -8.9944 -8.9725 -8.9725 -8.9426 -8.9426 -8.9296 -8.9296 -8.9278 -8.9278 -8.9156 -8.9156 -8.9027 -8.9027 -8.8891 -8.8891 -8.8823 -8.8823 -8.8383 -8.8383 -8.8324 -8.8324 -8.8264 -8.8264 -8.8141 -8.8141 -8.8047 -8.8047 -8.7676 -8.7676 -8.7656 -8.7656 -8.7601 -8.7601 -8.7246 -8.7246 -8.7242 -8.7242 -8.7189 -8.7189 -8.6861 -8.6861 -6.7486 -6.7486 -6.4770 -6.4770 -6.4095 -6.4095 -6.3430 -6.3430 -6.3247 -6.3247 -6.3187 -6.3187 -6.2798 -6.2798 -6.2715 -6.2715 -2.5256 -2.5256 -2.5219 -2.5219 -2.5186 -2.5186 -2.5113 -2.5113 -0.8946 -0.8946 -0.8911 -0.8911 -0.8541 -0.8541 -0.8519 -0.8519 -0.8321 -0.8321 -0.8313 -0.8313 0.2031 0.2031 0.2384 0.2384 2.1762 2.1762 2.2878 2.2878 2.4356 2.4356 2.5065 2.5065 2.6827 2.6827 2.7335 2.7335 3.2577 3.2577 3.2957 3.2957 3.3773 3.3773 3.3926 3.3926 3.4104 3.4104 3.4104 3.4104 3.4214 3.4214 3.4510 3.4510 3.4652 3.4652 3.5796 3.5796 3.6848 3.6848 3.7416 3.7416 3.7472 3.7472 3.9007 3.9007 3.9031 3.9031 4.0258 4.0258 5.7409 5.7409 6.9885 6.9885 7.7472 7.7472 7.9397 7.9397 8.2066 8.2066 8.3007 8.3007 8.3170 8.3170 8.4276 8.4276 8.4436 8.4436 8.7177 8.7177 8.9239 8.9239 9.1004 9.1004 9.2003 9.2003 9.2818 9.2818 9.3963 9.3963 9.4053 9.4053 9.5016 9.5016 9.5429 9.5429 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 0.4354 ( 21162 PWs) bands (ev): -25.4775 -25.4775 -25.4706 -25.4706 -25.4664 -25.4664 -25.4664 -25.4664 -25.4662 -25.4662 -25.4662 -25.4662 -25.3830 -25.3830 -25.3830 -25.3830 -25.3819 -25.3819 -25.3798 -25.3798 -25.3776 -25.3776 -25.3776 -25.3776 -9.2889 -9.2889 -9.2850 -9.2850 -9.2794 -9.2794 -9.2539 -9.2539 -9.2521 -9.2521 -9.2450 -9.2450 -9.2071 -9.2071 -9.1953 -9.1953 -9.1859 -9.1859 -9.1824 -9.1824 -9.1647 -9.1647 -9.0899 -9.0899 -9.0251 -9.0251 -9.0079 -9.0079 -8.9984 -8.9984 -8.9679 -8.9679 -8.9632 -8.9632 -8.9589 -8.9589 -8.9530 -8.9530 -8.9334 -8.9334 -8.9070 -8.9070 -8.8978 -8.8978 -8.8931 -8.8931 -8.8889 -8.8889 -8.8380 -8.8380 -8.8250 -8.8250 -8.8085 -8.8085 -8.8031 -8.8031 -8.7970 -8.7970 -8.7743 -8.7743 -8.7666 -8.7666 -8.7660 -8.7660 -8.7403 -8.7403 -8.7374 -8.7374 -8.7304 -8.7304 -8.7041 -8.7041 -6.6526 -6.6526 -6.5092 -6.5092 -6.4110 -6.4110 -6.3867 -6.3867 -6.3114 -6.3114 -6.3049 -6.3049 -6.2889 -6.2889 -6.2813 -6.2813 -2.5270 -2.5270 -2.5256 -2.5256 -2.5218 -2.5218 -2.5146 -2.5146 -0.9039 -0.9039 -0.9022 -0.9022 -0.8525 -0.8525 -0.8502 -0.8502 -0.8416 -0.8416 -0.8391 -0.8391 0.1957 0.1957 0.2174 0.2174 2.2707 2.2707 2.3800 2.3800 2.4699 2.4699 2.5947 2.5947 2.6022 2.6022 2.7380 2.7380 3.2101 3.2101 3.2522 3.2522 3.3235 3.3235 3.3479 3.3479 3.4370 3.4370 3.4376 3.4376 3.4538 3.4538 3.4790 3.4790 3.4838 3.4838 3.5378 3.5378 3.6739 3.6739 3.7046 3.7046 3.7740 3.7740 3.7940 3.7940 3.8748 3.8748 3.8764 3.8764 6.2647 6.2647 6.7371 6.7371 7.9205 7.9205 8.0246 8.0246 8.1728 8.1728 8.3598 8.3598 8.4160 8.4160 8.5835 8.5835 8.6053 8.6053 8.7023 8.7023 9.1191 9.1191 9.1749 9.1749 9.2016 9.2016 9.2280 9.2280 9.3213 9.3213 9.3548 9.3548 9.4272 9.4272 9.5235 9.5235 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 ( 21142 PWs) bands (ev): -25.4778 -25.4778 -25.4712 -25.4712 -25.4684 -25.4684 -25.4664 -25.4664 -25.4654 -25.4654 -25.4643 -25.4643 -25.3865 -25.3865 -25.3857 -25.3857 -25.3846 -25.3846 -25.3766 -25.3766 -25.3748 -25.3748 -25.3744 -25.3744 -9.3124 -9.3055 -9.3020 -9.2868 -9.2846 -9.2771 -9.2642 -9.2571 -9.2441 -9.2389 -9.2343 -9.2266 -9.2118 -9.2047 -9.2029 -9.1996 -9.1925 -9.1884 -9.1705 -9.1628 -9.1617 -9.1442 -9.0703 -9.0690 -9.0470 -9.0437 -9.0251 -9.0184 -8.9978 -8.9955 -8.9945 -8.9805 -8.9716 -8.9698 -8.9560 -8.9513 -8.9488 -8.9442 -8.9351 -8.9233 -8.9189 -8.9085 -8.9079 -8.9021 -8.9014 -8.8838 -8.8652 -8.8606 -8.8495 -8.8449 -8.8369 -8.8336 -8.8150 -8.8113 -8.8035 -8.8028 -8.7976 -8.7955 -8.7764 -8.7722 -8.7706 -8.7635 -8.7583 -8.7506 -8.7454 -8.7380 -8.7235 -8.7219 -8.7211 -8.7172 -8.7034 -8.6959 -6.6648 -6.6646 -6.5129 -6.5119 -6.3985 -6.3974 -6.3543 -6.3535 -6.3447 -6.3417 -6.3261 -6.3231 -6.2973 -6.2931 -6.2776 -6.2748 -2.5265 -2.5263 -2.5235 -2.5195 -2.5188 -2.5188 -2.5176 -2.5163 -0.9000 -0.8982 -0.8957 -0.8937 -0.8528 -0.8525 -0.8519 -0.8461 -0.8397 -0.8391 -0.8363 -0.8349 0.2467 0.2478 0.2656 0.2662 2.2245 2.3143 2.3552 2.3957 2.4007 2.4965 2.5048 2.5656 2.5921 2.7200 2.7451 2.7511 3.1984 3.2098 3.2706 3.2972 3.3379 3.3409 3.3466 3.3485 3.3673 3.3692 3.3802 3.3908 3.4242 3.4289 3.4380 3.4413 3.4644 3.4751 3.4818 3.4858 3.5479 3.5763 3.6933 3.7043 3.7381 3.7524 3.8220 3.8398 3.8905 3.8958 3.9892 3.9905 6.2809 6.2881 7.0353 7.0372 7.5220 7.5471 7.9923 7.9959 8.0469 8.0495 8.4001 8.4051 8.4401 8.4598 8.5724 8.5818 8.6384 8.6464 8.6475 8.6546 8.8668 8.8725 9.0158 9.0202 9.0919 9.0947 9.2585 9.2708 9.2835 9.3006 9.4451 9.4554 9.5218 9.5254 9.5376 9.5880 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 0.4354 ( 21195 PWs) bands (ev): -25.4751 -25.4751 -25.4707 -25.4707 -25.4682 -25.4682 -25.4673 -25.4673 -25.4666 -25.4666 -25.4652 -25.4652 -25.3852 -25.3852 -25.3843 -25.3843 -25.3830 -25.3830 -25.3776 -25.3776 -25.3771 -25.3771 -25.3760 -25.3760 -9.3023 -9.3000 -9.2886 -9.2863 -9.2826 -9.2737 -9.2658 -9.2638 -9.2488 -9.2465 -9.2334 -9.2305 -9.2064 -9.2056 -9.1996 -9.1936 -9.1801 -9.1778 -9.1646 -9.1597 -9.1556 -9.1501 -9.1050 -9.0976 -9.0289 -9.0216 -9.0209 -9.0107 -8.9934 -8.9914 -8.9805 -8.9783 -8.9752 -8.9702 -8.9650 -8.9596 -8.9473 -8.9472 -8.9431 -8.9261 -8.9099 -8.9099 -8.9072 -8.9007 -8.8979 -8.8834 -8.8797 -8.8718 -8.8441 -8.8440 -8.8314 -8.8208 -8.8113 -8.8075 -8.8000 -8.7968 -8.7928 -8.7928 -8.7882 -8.7724 -8.7672 -8.7657 -8.7573 -8.7546 -8.7508 -8.7483 -8.7389 -8.7383 -8.7294 -8.7251 -8.7167 -8.7092 -6.5968 -6.5959 -6.5154 -6.5146 -6.4021 -6.4010 -6.3802 -6.3776 -6.3418 -6.3405 -6.3162 -6.3129 -6.3105 -6.3085 -6.2869 -6.2855 -2.5322 -2.5305 -2.5296 -2.5286 -2.5192 -2.5183 -2.5160 -2.5157 -0.9107 -0.9094 -0.9058 -0.9040 -0.8585 -0.8555 -0.8522 -0.8502 -0.8434 -0.8432 -0.8386 -0.8377 0.2316 0.2318 0.2432 0.2433 2.3397 2.3748 2.4328 2.4822 2.4864 2.5069 2.6017 2.6171 2.6555 2.6611 2.7273 2.7658 3.1465 3.1560 3.1904 3.1915 3.2423 3.2579 3.2760 3.2764 3.3936 3.3937 3.4126 3.4159 3.4248 3.4259 3.4388 3.4437 3.4773 3.4786 3.4917 3.4987 3.5902 3.6009 3.6264 3.6320 3.7855 3.7865 3.8168 3.8288 3.8642 3.8672 3.8860 3.8891 6.6381 6.6548 6.9920 6.9970 7.6371 7.6564 7.8581 7.8798 8.2165 8.2179 8.4912 8.4967 8.5088 8.5412 8.6020 8.6158 8.7046 8.7063 8.8583 8.8602 8.8993 8.9071 8.9777 9.0032 9.1106 9.1216 9.1572 9.1599 9.2343 9.2401 9.3743 9.3764 9.3788 9.3919 9.5183 9.5202 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 ( 21192 PWs) bands (ev): -25.4732 -25.4732 -25.4732 -25.4732 -25.4725 -25.4725 -25.4657 -25.4657 -25.4645 -25.4645 -25.4645 -25.4645 -25.3860 -25.3860 -25.3860 -25.3860 -25.3858 -25.3858 -25.3750 -25.3750 -25.3750 -25.3750 -25.3748 -25.3748 -9.3179 -9.3104 -9.3011 -9.3011 -9.2776 -9.2672 -9.2609 -9.2609 -9.2434 -9.2434 -9.2341 -9.2341 -9.2064 -9.2064 -9.1985 -9.1782 -9.1773 -9.1773 -9.1735 -9.1735 -9.1385 -9.1251 -9.1039 -9.1039 -9.0320 -9.0303 -9.0203 -9.0203 -9.0030 -9.0030 -8.9966 -8.9845 -8.9845 -8.9655 -8.9625 -8.9625 -8.9454 -8.9363 -8.9363 -8.9336 -8.9218 -8.9218 -8.8978 -8.8978 -8.8837 -8.8837 -8.8786 -8.8500 -8.8494 -8.8494 -8.8456 -8.8116 -8.8116 -8.8022 -8.7981 -8.7973 -8.7973 -8.7930 -8.7834 -8.7788 -8.7788 -8.7663 -8.7663 -8.7458 -8.7382 -8.7382 -8.7245 -8.7220 -8.7220 -8.7150 -8.7150 -8.7049 -6.5731 -6.5720 -6.5717 -6.5717 -6.3939 -6.3939 -6.3638 -6.3628 -6.3608 -6.3608 -6.3406 -6.3406 -6.2833 -6.2833 -6.2810 -6.2789 -2.5265 -2.5265 -2.5215 -2.5215 -2.5203 -2.5199 -2.5199 -2.5172 -0.9026 -0.9026 -0.8957 -0.8947 -0.8494 -0.8494 -0.8481 -0.8471 -0.8471 -0.8411 -0.8392 -0.8392 0.2733 0.2749 0.2756 0.2756 2.2985 2.3494 2.3494 2.4630 2.4687 2.4687 2.5555 2.5920 2.5920 2.7085 2.7085 2.7101 3.2672 3.2696 3.2731 3.2731 3.2856 3.2856 3.3232 3.3232 3.3355 3.3355 3.3445 3.3466 3.3808 3.3951 3.3951 3.4024 3.4451 3.4451 3.4616 3.4616 3.5666 3.5666 3.6642 3.6662 3.7245 3.7245 3.8677 3.8677 3.9124 3.9243 3.9243 3.9309 6.9610 6.9610 6.9619 6.9621 6.9626 6.9626 8.1036 8.1036 8.2495 8.2604 8.2610 8.2610 8.5667 8.5667 8.6733 8.6912 8.6912 8.6949 8.7401 8.7502 8.7502 8.7504 8.8273 8.8273 9.0863 9.0863 9.1716 9.2146 9.2997 9.2997 9.3075 9.3075 9.5551 9.5551 9.7281 9.7514 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 0.4354 ( 21168 PWs) bands (ev): -25.4717 -25.4717 -25.4717 -25.4717 -25.4708 -25.4708 -25.4673 -25.4673 -25.4658 -25.4658 -25.4658 -25.4658 -25.3855 -25.3854 -25.3854 -25.3854 -25.3831 -25.3831 -25.3776 -25.3776 -25.3758 -25.3758 -25.3758 -25.3758 -9.3134 -9.3078 -9.2942 -9.2942 -9.2825 -9.2636 -9.2618 -9.2618 -9.2431 -9.2431 -9.2291 -9.2291 -9.2034 -9.2034 -9.1951 -9.1840 -9.1761 -9.1761 -9.1614 -9.1614 -9.1399 -9.1308 -9.1251 -9.1251 -9.0287 -9.0287 -9.0085 -9.0060 -8.9912 -8.9912 -8.9844 -8.9794 -8.9794 -8.9744 -8.9677 -8.9677 -8.9575 -8.9449 -8.9318 -8.9318 -8.9238 -8.9238 -8.8963 -8.8963 -8.8860 -8.8768 -8.8768 -8.8715 -8.8546 -8.8546 -8.8253 -8.8125 -8.8125 -8.8088 -8.7964 -8.7964 -8.7920 -8.7916 -8.7785 -8.7785 -8.7638 -8.7609 -8.7593 -8.7593 -8.7518 -8.7518 -8.7406 -8.7378 -8.7378 -8.7192 -8.7166 -8.7166 -6.5414 -6.5410 -6.5406 -6.5406 -6.3777 -6.3777 -6.3730 -6.3728 -6.3712 -6.3712 -6.3505 -6.3505 -6.2949 -6.2949 -6.2937 -6.2921 -2.5349 -2.5349 -2.5253 -2.5252 -2.5252 -2.5239 -2.5134 -2.5134 -0.9131 -0.9131 -0.9071 -0.9062 -0.8602 -0.8602 -0.8507 -0.8474 -0.8425 -0.8425 -0.8404 -0.8404 0.2525 0.2527 0.2538 0.2538 2.4220 2.4220 2.4261 2.5121 2.5656 2.5656 2.5854 2.5854 2.6587 2.7294 2.7294 2.7372 3.1312 3.1312 3.1872 3.1874 3.1874 3.1987 3.2538 3.2538 3.3166 3.3247 3.3289 3.3289 3.4362 3.4362 3.4515 3.4570 3.4616 3.4616 3.4781 3.4781 3.6050 3.6093 3.6367 3.6367 3.7426 3.7426 3.8424 3.8424 3.8647 3.8724 3.8761 3.8761 7.1572 7.1572 7.1732 7.1742 7.1742 7.1742 7.6820 7.6820 8.3954 8.4225 8.4225 8.4260 8.6819 8.6839 8.7063 8.7063 8.8142 8.8519 8.8519 8.8539 8.8837 8.8837 8.8976 8.8976 8.9722 8.9728 8.9728 8.9759 9.3162 9.3162 9.3197 9.3412 9.3463 9.3463 9.4239 9.4239 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 5.3678 ev ! total energy = -1073.67384413 Ry Harris-Foulkes estimate = -1073.67384413 Ry estimated scf accuracy < 1.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -407.89453284 Ry hartree contribution = 271.20330465 Ry xc contribution = -240.77720860 Ry ewald contribution = -696.20540733 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file K6HgS4.save init_run : 12.73s CPU 9.34s WALL ( 1 calls) electrons : 311.94s CPU 230.03s WALL ( 1 calls) Called by init_run: wfcinit : 7.64s CPU 5.49s WALL ( 1 calls) potinit : 0.53s CPU 0.49s WALL ( 1 calls) Called by electrons: c_bands : 204.35s CPU 167.02s WALL ( 11 calls) sum_band : 81.75s CPU 45.13s WALL ( 11 calls) v_of_rho : 1.39s CPU 0.79s WALL ( 12 calls) v_h : 0.06s CPU 0.04s WALL ( 12 calls) v_xc : 1.34s CPU 0.75s WALL ( 12 calls) newd : 24.88s CPU 17.37s WALL ( 12 calls) mix_rho : 0.53s CPU 0.30s WALL ( 11 calls) Called by c_bands: init_us_2 : 1.22s CPU 0.67s WALL ( 138 calls) cegterg : 186.93s CPU 157.99s WALL ( 66 calls) Called by sum_band: sum_band:bec : 6.25s CPU 3.18s WALL ( 66 calls) addusdens : 20.11s CPU 13.32s WALL ( 11 calls) Called by *egterg: h_psi : 111.22s CPU 80.95s WALL ( 349 calls) s_psi : 16.30s CPU 16.25s WALL ( 349 calls) g_psi : 0.17s CPU 0.26s WALL ( 277 calls) cdiaghg : 39.11s CPU 39.78s WALL ( 343 calls) cegterg:over : 9.02s CPU 9.00s WALL ( 277 calls) cegterg:upda : 8.08s CPU 8.16s WALL ( 277 calls) cegterg:last : 2.88s CPU 2.86s WALL ( 66 calls) cdiaghg:chol : 2.66s CPU 2.72s WALL ( 343 calls) cdiaghg:inve : 2.02s CPU 2.06s WALL ( 343 calls) cdiaghg:para : 3.97s CPU 4.08s WALL ( 686 calls) Called by h_psi: h_psi:vloc : 82.36s CPU 52.25s WALL ( 349 calls) h_psi:vnl : 28.02s CPU 28.09s WALL ( 349 calls) add_vuspsi : 14.18s CPU 14.25s WALL ( 349 calls) General routines calbec : 27.99s CPU 21.04s WALL ( 415 calls) fft : 3.69s CPU 2.00s WALL ( 356 calls) ffts : 0.19s CPU 0.10s WALL ( 92 calls) fftw : 97.18s CPU 57.40s WALL ( 188820 calls) interpolate : 0.66s CPU 0.37s WALL ( 92 calls) Parallel routines fft_scatter : 31.79s CPU 22.95s WALL ( 189268 calls) PWSCF : 5m31.40s CPU 4m 9.78s WALL This run was terminated on: 19:48:26 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=