Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:28 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 Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 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 79 31 8 3529 877 128 Max 80 32 10 3534 896 131 Sum 5731 2275 649 254245 63695 9335 bravais-lattice index = 14 lattice parameter (alat) = 13.8851 a.u. unit-cell volume = 1670.8480 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 43.0000 Ry charge density cutoff = 433.0000 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)= 13.885140 celldm(2)= 1.000000 celldm(3)= 0.720702 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 0.720702 ) 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 1.387537 ) 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 Pt read from file: /users/gautes/Pseudo/Pt.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5a767c0d250ba2b616d7addddc548ecc Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1277 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) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 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 = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 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 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2775073), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5550146), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2775073), wk = 0.0750000 k( 6) = ( 0.0000000 0.2886751 0.5550146), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2775073), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5550146), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2775073), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5550146), wk = 0.1500000 k( 13) = ( 0.0000000 0.2886751 -0.2775073), wk = 0.0750000 k( 14) = ( 0.0000000 0.2886751 -0.5550146), wk = 0.0750000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0750000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0750000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 k( 13) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0750000 k( 14) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0750000 Dense grid: 254245 G-vectors FFT dimensions: ( 96, 96, 72) Smooth grid: 63695 G-vectors FFT dimensions: ( 60, 60, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.42 Mb ( 228, 120) NL pseudopotentials 0.50 Mb ( 114, 288) Each V/rho on FFT grid 0.14 Mb ( 9216) Each G-vector array 0.03 Mb ( 3534) G-vector shells 0.01 Mb ( 1693) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.67 Mb ( 228, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.05 Mb ( 288, 2, 120) Arrays for rho mixing 1.12 Mb ( 9216, 8) Initial potential from superposition of free atoms starting charge 99.99870, renormalised to 100.00000 Starting wfc are 156 randomized atomic wfcs total cpu time spent up to now is 5.5 secs per-process dynamical memory: 61.5 Mb Self-consistent Calculation iteration # 1 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.93E-04, avg # of iterations = 3.7 total cpu time spent up to now is 19.4 secs total energy = -584.93090217 Ry Harris-Foulkes estimate = -585.35113948 Ry estimated scf accuracy < 0.60514247 Ry iteration # 2 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 3.6 total cpu time spent up to now is 28.0 secs total energy = -584.89868697 Ry Harris-Foulkes estimate = -585.54688243 Ry estimated scf accuracy < 1.52250676 Ry iteration # 3 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-04, avg # of iterations = 2.0 total cpu time spent up to now is 34.5 secs total energy = -585.19313909 Ry Harris-Foulkes estimate = -585.22344246 Ry estimated scf accuracy < 0.06754724 Ry iteration # 4 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-05, avg # of iterations = 3.5 total cpu time spent up to now is 42.1 secs total energy = -585.21156844 Ry Harris-Foulkes estimate = -585.21501767 Ry estimated scf accuracy < 0.00692060 Ry iteration # 5 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 4.4 total cpu time spent up to now is 50.7 secs total energy = -585.21225735 Ry Harris-Foulkes estimate = -585.21559718 Ry estimated scf accuracy < 0.01052214 Ry iteration # 6 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.92E-06, avg # of iterations = 2.4 total cpu time spent up to now is 56.7 secs total energy = -585.21399283 Ry Harris-Foulkes estimate = -585.21445967 Ry estimated scf accuracy < 0.00153859 Ry iteration # 7 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-06, avg # of iterations = 2.1 total cpu time spent up to now is 62.2 secs total energy = -585.21418613 Ry Harris-Foulkes estimate = -585.21421081 Ry estimated scf accuracy < 0.00005480 Ry iteration # 8 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.48E-08, avg # of iterations = 4.0 total cpu time spent up to now is 72.6 secs total energy = -585.21424215 Ry Harris-Foulkes estimate = -585.21424429 Ry estimated scf accuracy < 0.00000451 Ry iteration # 9 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.51E-09, avg # of iterations = 3.9 total cpu time spent up to now is 80.3 secs total energy = -585.21424294 Ry Harris-Foulkes estimate = -585.21424342 Ry estimated scf accuracy < 0.00000093 Ry iteration # 10 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.27E-10, avg # of iterations = 2.4 total cpu time spent up to now is 87.3 secs total energy = -585.21424315 Ry Harris-Foulkes estimate = -585.21424322 Ry estimated scf accuracy < 0.00000013 Ry iteration # 11 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-10, avg # of iterations = 4.1 total cpu time spent up to now is 95.4 secs total energy = -585.21424318 Ry Harris-Foulkes estimate = -585.21424319 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 43.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.71E-11, avg # of iterations = 2.7 total cpu time spent up to now is 102.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 8031 PWs) bands (ev): -4.6451 -4.6451 -3.2103 -3.2103 -3.2088 -3.2088 -3.0471 -3.0471 -3.0406 -3.0406 -3.0076 -3.0076 2.1500 2.1500 2.4000 2.4000 2.4667 2.4667 2.6056 2.6056 2.7626 2.7626 3.5032 3.5032 3.5247 3.5247 3.5839 3.5839 3.7772 3.7772 4.0564 4.0564 4.0825 4.0825 4.1435 4.1435 4.4888 4.4888 4.4957 4.4957 4.5619 4.5619 4.9058 4.9058 4.9976 4.9976 5.1601 5.1601 5.2355 5.2355 5.6370 5.6370 5.6996 5.6996 6.6477 6.6477 6.6615 6.6615 6.6848 6.6848 6.6875 6.6875 6.9173 6.9173 7.1454 7.1454 7.1777 7.1777 7.2893 7.2893 7.3036 7.3036 7.3990 7.3990 7.5369 7.5369 7.7382 7.7382 7.8017 7.8017 7.8096 7.8096 8.0831 8.0831 8.0886 8.0886 8.2521 8.2521 8.2891 8.2891 8.4892 8.4892 8.7704 8.7704 8.9081 8.9081 9.0067 9.0067 9.2105 9.2105 10.8054 10.8054 11.7553 11.7553 11.8351 11.8351 12.3383 12.3383 12.4249 12.4249 12.5524 12.5524 13.4273 13.4273 13.5907 13.5907 14.3790 14.3790 15.3275 15.3275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2775 ( 7911 PWs) bands (ev): -4.5421 -4.5421 -3.2834 -3.2834 -3.2824 -3.2824 -3.1584 -3.1584 -2.9565 -2.9565 -2.9286 -2.9286 2.2338 2.2338 2.4015 2.4015 2.4184 2.4184 2.5899 2.5899 2.8785 2.8785 3.4417 3.4417 3.5597 3.5597 3.5728 3.5728 3.7378 3.7378 4.0327 4.0327 4.1561 4.1561 4.2323 4.2323 4.4073 4.4073 4.4929 4.4929 4.5583 4.5583 4.6328 4.6328 4.9563 4.9563 5.1795 5.1795 5.5049 5.5049 5.5387 5.5387 5.5763 5.5763 6.0736 6.0736 6.1069 6.1069 6.5623 6.5623 6.9395 6.9395 7.0241 7.0241 7.1450 7.1450 7.1829 7.1829 7.3433 7.3433 7.4131 7.4131 7.4841 7.4841 7.5252 7.5252 7.6864 7.6864 7.8317 7.8317 7.8978 7.8978 8.0368 8.0368 8.1104 8.1104 8.2666 8.2666 8.3885 8.3885 8.6905 8.6905 8.8106 8.8106 8.9276 8.9276 9.0598 9.0598 9.3894 9.3894 11.5151 11.5151 11.7775 11.7775 11.8999 11.8999 12.5385 12.5385 12.6086 12.6086 12.7606 12.7606 12.9740 12.9740 14.3584 14.3584 14.7847 14.7847 15.0104 15.0104 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5550 ( 7977 PWs) bands (ev): -4.3154 -4.3154 -3.4278 -3.4278 -3.3522 -3.3522 -3.3514 -3.3514 -2.8613 -2.8613 -2.8305 -2.8305 2.2714 2.2714 2.4301 2.4301 2.4738 2.4738 2.5808 2.5808 2.8968 2.8968 3.4355 3.4355 3.4382 3.4382 3.6332 3.6332 3.9947 3.9947 4.1422 4.1422 4.2214 4.2214 4.2650 4.2650 4.3695 4.3695 4.4675 4.4675 4.5156 4.5156 4.6879 4.6879 4.8478 4.8478 5.0793 5.0793 5.3135 5.3135 5.3957 5.3957 5.4112 5.4112 5.5261 5.5261 5.5736 5.5736 5.9308 5.9308 6.8754 6.8754 6.9173 6.9173 7.0519 7.0519 7.2003 7.2003 7.2887 7.2887 7.4249 7.4249 7.7382 7.7382 7.7696 7.7696 7.9608 7.9608 7.9975 7.9975 8.0574 8.0574 8.1597 8.1597 8.4044 8.4044 8.4599 8.4599 8.6151 8.6151 8.7824 8.7824 8.9792 8.9792 9.0165 9.0165 9.3734 9.3734 9.5366 9.5366 11.5725 11.5725 11.7918 11.7918 11.8811 11.8811 12.2991 12.2991 12.8788 12.8788 12.8886 12.8886 13.5664 13.5664 14.1662 14.1662 14.7398 14.7399 14.9234 14.9240 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 7967 PWs) bands (ev): -4.4880 -4.4880 -3.5326 -3.5326 -3.2972 -3.2972 -3.0909 -3.0909 -2.9350 -2.9350 -2.8871 -2.8871 2.2199 2.2199 2.3804 2.3804 2.4446 2.4446 2.5521 2.5521 3.0341 3.0341 3.5813 3.5813 3.6358 3.6358 3.6838 3.6838 3.8603 3.8603 3.9287 3.9287 4.0665 4.0665 4.2063 4.2063 4.3897 4.3897 4.6641 4.6641 4.6861 4.6861 4.7803 4.7803 4.9440 4.9440 5.1368 5.1368 5.3014 5.3014 5.6768 5.6768 5.8898 5.8898 6.1177 6.1177 6.2335 6.2335 6.2811 6.2811 6.5376 6.5376 6.7433 6.7433 6.8545 6.8545 6.9426 6.9426 7.0514 7.0514 7.2413 7.2413 7.5155 7.5155 7.6239 7.6239 7.7692 7.7692 7.8451 7.8451 7.9998 7.9998 8.0544 8.0544 8.1903 8.1903 8.4016 8.4016 8.4820 8.4820 8.6353 8.6353 8.9196 8.9196 9.1266 9.1266 9.4408 9.4408 9.9647 9.9647 10.9342 10.9342 11.5961 11.5961 11.7315 11.7315 12.0082 12.0082 12.2079 12.2079 12.8269 12.8269 12.9490 12.9490 13.4187 13.4187 14.5111 14.5111 15.1767 15.1767 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2775 ( 7964 PWs) bands (ev): -4.3946 -4.3946 -3.4700 -3.4700 -3.3554 -3.3554 -3.1475 -3.1475 -3.0027 -3.0027 -2.8547 -2.8547 2.2579 2.2579 2.3843 2.3843 2.4395 2.4395 2.5610 2.5610 3.1322 3.1322 3.4149 3.4149 3.6102 3.6102 3.7248 3.7248 3.7963 3.7963 4.0564 4.0564 4.1300 4.1300 4.1752 4.1752 4.3638 4.3638 4.4797 4.4797 4.7065 4.7065 4.7837 4.7837 4.9125 4.9125 5.1246 5.1246 5.3085 5.3085 5.4921 5.4921 5.6747 5.6747 5.9702 5.9702 6.0472 6.0472 6.3075 6.3075 6.6209 6.6209 6.6991 6.6991 6.9146 6.9146 7.0572 7.0572 7.1770 7.1770 7.3154 7.3154 7.5264 7.5264 7.5747 7.5747 7.7398 7.7398 7.9413 7.9413 8.0082 8.0082 8.1025 8.1025 8.3260 8.3260 8.3974 8.3974 8.5162 8.5162 8.6928 8.6928 9.0128 9.0128 9.2457 9.2457 9.5714 9.5714 9.7227 9.7227 10.6039 10.6039 11.5382 11.5382 11.9359 11.9359 12.2194 12.2194 12.6785 12.6785 12.7670 12.7670 13.3462 13.3462 13.9773 13.9773 14.4628 14.4628 14.8422 14.8422 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.5550 ( 7954 PWs) bands (ev): -4.1849 -4.1849 -3.5321 -3.5321 -3.3341 -3.3341 -3.2467 -3.2467 -3.0478 -3.0478 -2.8725 -2.8725 2.3096 2.3096 2.4137 2.4137 2.4823 2.4823 2.5519 2.5519 3.1312 3.1312 3.4368 3.4368 3.5430 3.5430 3.6476 3.6476 3.9077 3.9077 4.0798 4.0798 4.1416 4.1416 4.2018 4.2018 4.3112 4.3112 4.3864 4.3864 4.6513 4.6513 4.7432 4.7432 4.8937 4.8937 4.9247 4.9247 5.1676 5.1676 5.4464 5.4464 5.5170 5.5170 5.6464 5.6464 6.0084 6.0084 6.3196 6.3196 6.6256 6.6256 6.8426 6.8426 6.9277 6.9277 6.9740 6.9740 7.0953 7.0953 7.3734 7.3734 7.4317 7.4317 7.6742 7.6742 7.8393 7.8393 7.9211 7.9211 7.9955 7.9955 8.2328 8.2328 8.4531 8.4531 8.5010 8.5010 8.5985 8.5985 8.8293 8.8293 8.9388 8.9388 9.3199 9.3199 9.4390 9.4390 10.3907 10.3907 10.9294 10.9294 11.6342 11.6342 11.9390 11.9390 12.3049 12.3049 12.3401 12.3401 12.6105 12.6105 13.4429 13.4429 14.2853 14.2853 14.7489 14.7489 14.8718 14.8718 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 0.9993 0.9993 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 7948 PWs) bands (ev): -4.1181 -4.1181 -4.0013 -4.0013 -3.3520 -3.3520 -3.1370 -3.1370 -2.8706 -2.8706 -2.8182 -2.8182 2.2839 2.2839 2.3312 2.3312 2.4467 2.4467 2.5179 2.5179 3.4904 3.4904 3.5207 3.5207 3.6762 3.6762 3.6989 3.6989 3.8573 3.8573 4.0303 4.0303 4.1461 4.1461 4.3006 4.3006 4.4041 4.4041 4.5707 4.5707 4.7341 4.7341 4.9209 4.9209 4.9522 4.9522 5.1750 5.1750 5.4085 5.4085 5.5750 5.5750 5.6478 5.6478 5.8643 5.8643 5.8897 5.8897 6.0754 6.0754 6.1723 6.1723 6.3822 6.3822 6.6775 6.6775 6.7723 6.7723 7.0381 7.0381 7.0612 7.0612 7.5833 7.5833 7.6850 7.6850 7.8051 7.8051 7.9475 7.9475 8.0831 8.0831 8.1476 8.1476 8.3786 8.3786 8.6223 8.6223 8.9160 8.9160 8.9342 8.9342 9.2092 9.2092 9.3303 9.3303 9.5691 9.5691 9.7928 9.7928 11.1765 11.1765 11.3857 11.3857 11.6247 11.6247 11.7569 11.7569 12.2848 12.2848 12.4504 12.4504 13.3034 13.3034 13.8912 13.8912 14.3764 14.3764 14.4797 14.4797 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2775 ( 7948 PWs) bands (ev): -4.0508 -4.0508 -3.9283 -3.9283 -3.3095 -3.3095 -3.1826 -3.1826 -2.9216 -2.9216 -2.9027 -2.9027 2.2946 2.2946 2.3732 2.3732 2.4305 2.4305 2.5385 2.5385 3.3208 3.3208 3.5454 3.5454 3.6948 3.6948 3.8002 3.8002 3.9113 3.9113 3.9529 3.9529 4.1477 4.1477 4.1677 4.1677 4.3593 4.3593 4.4635 4.4635 4.7569 4.7569 4.8828 4.8828 5.0197 5.0197 5.0661 5.0661 5.3641 5.3641 5.5093 5.5093 5.6112 5.6112 5.8376 5.8376 5.9146 5.9146 6.0931 6.0931 6.2178 6.2178 6.3725 6.3725 6.6664 6.6664 6.8760 6.8760 7.0799 7.0799 7.1048 7.1048 7.4958 7.4958 7.7052 7.7052 7.8118 7.8118 7.9574 7.9574 8.1326 8.1326 8.3889 8.3889 8.4793 8.4793 8.5856 8.5856 8.6691 8.6691 9.1270 9.1270 9.2118 9.2118 9.4679 9.4679 9.6341 9.6341 9.7189 9.7189 10.8246 10.8246 11.5555 11.5555 11.5830 11.5830 11.7085 11.7085 12.2181 12.2181 12.5916 12.5916 13.2823 13.2823 13.8654 13.8654 14.3999 14.3999 14.8034 14.8034 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.5550 ( 7932 PWs) bands (ev): -3.9024 -3.9024 -3.7954 -3.7954 -3.2545 -3.2545 -3.1992 -3.1992 -3.1068 -3.1068 -3.0357 -3.0357 2.3279 2.3279 2.3878 2.3878 2.4921 2.4921 2.5465 2.5465 3.1903 3.1903 3.4011 3.4011 3.7359 3.7359 3.8570 3.8570 3.9096 3.9096 3.9557 3.9557 4.0570 4.0570 4.2672 4.2672 4.2782 4.2782 4.4090 4.4090 4.5686 4.5686 4.7811 4.7811 4.9084 4.9084 5.0936 5.0936 5.2144 5.2144 5.3541 5.3541 5.7727 5.7727 5.8198 5.8198 5.9486 5.9486 6.1419 6.1419 6.3804 6.3804 6.5134 6.5134 6.6601 6.6601 6.9157 6.9157 7.0263 7.0263 7.2427 7.2427 7.4591 7.4591 7.6538 7.6538 7.7873 7.7873 7.9309 7.9309 8.1751 8.1751 8.2855 8.2855 8.3614 8.3614 8.6923 8.6923 8.9047 8.9047 9.0528 9.0528 9.2656 9.2656 9.4385 9.4385 9.6027 9.6027 9.7781 9.7781 11.2129 11.2129 11.3491 11.3491 11.6002 11.6002 11.9067 11.9067 12.1260 12.1260 12.7300 12.7300 13.1436 13.1436 14.1615 14.1615 14.7718 14.7718 15.1092 15.1092 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 7962 PWs) bands (ev): -4.2017 -4.2017 -3.7704 -3.7704 -3.6127 -3.6127 -2.9786 -2.9786 -2.9217 -2.9217 -2.8104 -2.8104 2.2730 2.2730 2.3416 2.3416 2.4498 2.4498 2.5105 2.5105 3.3889 3.3889 3.6044 3.6044 3.6341 3.6341 3.7772 3.7772 3.8775 3.8775 4.0054 4.0054 4.1335 4.1335 4.2722 4.2722 4.4942 4.4942 4.6227 4.6227 4.7056 4.7056 4.8180 4.8180 5.0132 5.0132 5.1878 5.1878 5.3070 5.3070 5.4199 5.4199 5.7666 5.7666 5.8941 5.8941 5.9861 5.9861 6.0980 6.0980 6.2451 6.2451 6.4056 6.4056 6.5238 6.5238 6.6218 6.6218 6.9266 6.9266 7.3506 7.3506 7.4804 7.4804 7.6374 7.6374 7.7071 7.7071 7.9446 7.9446 8.2366 8.2366 8.4162 8.4162 8.5202 8.5202 8.6607 8.6607 8.7665 8.7665 8.8915 8.8915 8.9937 8.9937 9.4313 9.4313 9.5831 9.5831 9.8876 9.8876 10.6307 10.6307 11.3145 11.3145 11.5765 11.5765 11.8770 11.8770 12.4766 12.4766 12.6031 12.6031 13.4059 13.4059 13.9648 13.9648 14.3399 14.3399 14.6533 14.6534 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2775 ( 7955 PWs) bands (ev): -4.1230 -4.1230 -3.7365 -3.7365 -3.5459 -3.5459 -3.0351 -3.0351 -2.9697 -2.9697 -2.8842 -2.8842 2.3028 2.3028 2.3680 2.3680 2.4350 2.4350 2.5309 2.5309 3.3575 3.3575 3.5272 3.5272 3.6698 3.6698 3.7550 3.7550 3.8760 3.8760 4.0192 4.0192 4.0848 4.0848 4.2270 4.2270 4.3946 4.3946 4.5658 4.5658 4.6978 4.6978 4.7918 4.7918 4.9164 4.9164 5.1118 5.1118 5.3824 5.3824 5.5249 5.5249 5.6523 5.6523 5.7985 5.7985 5.9576 5.9576 6.1433 6.1433 6.3167 6.3167 6.4669 6.4669 6.5844 6.5844 6.7711 6.7711 6.9473 6.9473 7.3264 7.3264 7.4654 7.4654 7.6180 7.6180 7.6940 7.6940 7.8249 7.8249 8.2857 8.2857 8.4158 8.4158 8.5016 8.5016 8.6725 8.6725 8.8279 8.8279 8.9142 8.9142 9.0762 9.0762 9.3243 9.3243 9.6487 9.6487 10.2129 10.2129 10.8022 10.8022 11.0918 11.0918 11.5496 11.5496 12.0284 12.0284 12.2117 12.2117 12.4757 12.4757 13.5771 13.5771 13.8725 13.8725 14.1632 14.1632 14.7677 14.7677 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.5550 ( 7938 PWs) bands (ev): -3.9558 -3.9558 -3.6837 -3.6837 -3.3841 -3.3841 -3.1624 -3.1624 -3.1087 -3.1087 -2.9988 -2.9988 2.3258 2.3258 2.3964 2.3964 2.4852 2.4852 2.5480 2.5480 3.1939 3.1939 3.3323 3.3323 3.7162 3.7162 3.8602 3.8602 3.9277 3.9277 4.0367 4.0367 4.1318 4.1318 4.2369 4.2369 4.3245 4.3245 4.4503 4.4503 4.5501 4.5501 4.6921 4.6921 4.7747 4.7747 5.1146 5.1146 5.3329 5.3329 5.4032 5.4032 5.5817 5.5817 5.8052 5.8052 6.0135 6.0135 6.2203 6.2203 6.3896 6.3896 6.5191 6.5191 6.7241 6.7241 6.8301 6.8301 6.9685 6.9685 7.2733 7.2733 7.4121 7.4121 7.5969 7.5969 7.7271 7.7271 7.7791 7.7791 8.1944 8.1944 8.4896 8.4896 8.6051 8.6051 8.7747 8.7747 8.8550 8.8550 8.9562 8.9562 9.1337 9.1337 9.3610 9.3610 9.6424 9.6424 10.2074 10.2074 10.8352 10.8352 11.2182 11.2182 11.4320 11.4320 12.0793 12.0793 12.3610 12.3610 12.5127 12.5127 13.5902 13.5902 13.8176 13.8176 14.4190 14.4190 15.0211 15.0211 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2775 ( 7964 PWs) bands (ev): -4.3900 -4.3900 -3.5701 -3.5701 -3.1916 -3.1916 -3.1371 -3.1371 -3.0516 -3.0516 -2.8854 -2.8854 2.2633 2.2633 2.3863 2.3863 2.4318 2.4318 2.5600 2.5600 3.0783 3.0783 3.4454 3.4454 3.6432 3.6432 3.7147 3.7147 3.8629 3.8629 4.0477 4.0477 4.0957 4.0957 4.2386 4.2386 4.3753 4.3753 4.4857 4.4857 4.5896 4.5896 4.7101 4.7101 4.9430 4.9430 5.1583 5.1583 5.2145 5.2145 5.7066 5.7066 5.7600 5.7600 5.9269 5.9269 5.9747 5.9747 6.4146 6.4146 6.4996 6.4996 6.7661 6.7661 6.8757 6.8757 6.9610 6.9610 7.1103 7.1103 7.2625 7.2625 7.4276 7.4276 7.6136 7.6136 7.6798 7.6798 7.8877 7.8877 8.0079 8.0079 8.2571 8.2571 8.3507 8.3507 8.5272 8.5272 8.6209 8.6209 8.7870 8.7870 8.9092 8.9092 9.0794 9.0794 9.3976 9.3976 10.0157 10.0157 10.9389 10.9389 11.5070 11.5070 11.6329 11.6329 12.3412 12.3412 12.4248 12.4248 12.8583 12.8583 13.1728 13.1728 13.8972 13.8972 14.4050 14.4050 14.7244 14.7244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.5550 ( 7954 PWs) bands (ev): -4.1803 -4.1803 -3.5724 -3.5724 -3.3021 -3.3021 -3.2435 -3.2435 -2.9882 -2.9882 -2.9317 -2.9317 2.2911 2.2911 2.4102 2.4102 2.4911 2.4911 2.5598 2.5598 3.0529 3.0529 3.4081 3.4081 3.6454 3.6454 3.7353 3.7353 3.9557 3.9557 4.0285 4.0285 4.1156 4.1156 4.2196 4.2196 4.3308 4.3308 4.3883 4.3883 4.5857 4.5857 4.7723 4.7723 4.8950 4.8950 4.9383 4.9383 5.1789 5.1789 5.4153 5.4153 5.4815 5.4815 5.6977 5.6977 5.8892 5.8892 6.2937 6.2937 6.6230 6.6230 6.8176 6.8176 6.8703 6.8703 6.9917 6.9917 7.1214 7.1214 7.3339 7.3339 7.4706 7.4706 7.7025 7.7025 7.7788 7.7788 7.8384 7.8384 7.9894 7.9894 8.3000 8.3000 8.5983 8.5983 8.6392 8.6392 8.7403 8.7403 8.8571 8.8571 9.0387 9.0387 9.1664 9.1664 9.4774 9.4774 10.2920 10.2920 10.5936 10.5936 11.7637 11.7637 11.8366 11.8366 12.0641 12.0641 12.2535 12.2535 13.1592 13.1592 13.8387 13.8387 14.0582 14.0582 14.4372 14.4372 14.6945 14.6945 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 0.0005 0.0005 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 10.4893 ev ! total energy = -585.21424318 Ry Harris-Foulkes estimate = -585.21424318 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -25.27582331 Ry hartree contribution = 94.72367692 Ry xc contribution = -197.70388029 Ry ewald contribution = -456.95821465 Ry smearing contrib. (-TS) = -0.00000185 Ry convergence has been achieved in 12 iterations Writing output data file HgPt2Se3.save init_run : 2.85s CPU 3.00s WALL ( 1 calls) electrons : 94.89s CPU 97.46s WALL ( 1 calls) Called by init_run: wfcinit : 2.26s CPU 2.32s WALL ( 1 calls) potinit : 0.06s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 81.51s CPU 82.42s WALL ( 13 calls) sum_band : 11.59s CPU 12.47s WALL ( 13 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 13 calls) v_h : 0.00s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.10s WALL ( 13 calls) newd : 1.66s CPU 2.44s WALL ( 13 calls) mix_rho : 0.08s CPU 0.08s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.12s CPU 0.13s WALL ( 378 calls) cegterg : 79.94s CPU 80.80s WALL ( 182 calls) Called by sum_band: sum_band:bec : 1.47s CPU 1.47s WALL ( 182 calls) addusdens : 0.93s CPU 1.65s WALL ( 13 calls) Called by *egterg: h_psi : 50.56s CPU 51.29s WALL ( 780 calls) s_psi : 5.21s CPU 5.13s WALL ( 780 calls) g_psi : 0.02s CPU 0.06s WALL ( 584 calls) cdiaghg : 18.99s CPU 19.15s WALL ( 752 calls) cegterg:over : 3.16s CPU 3.06s WALL ( 584 calls) cegterg:upda : 1.70s CPU 1.74s WALL ( 584 calls) cegterg:last : 0.85s CPU 0.85s WALL ( 195 calls) cdiaghg:chol : 0.78s CPU 0.90s WALL ( 752 calls) cdiaghg:inve : 0.65s CPU 0.66s WALL ( 752 calls) cdiaghg:para : 1.27s CPU 1.35s WALL ( 1504 calls) Called by h_psi: h_psi:vloc : 42.78s CPU 43.51s WALL ( 780 calls) h_psi:vnl : 7.66s CPU 7.68s WALL ( 780 calls) add_vuspsi : 4.02s CPU 4.03s WALL ( 780 calls) General routines calbec : 4.89s CPU 4.90s WALL ( 962 calls) fft : 0.28s CPU 0.31s WALL ( 397 calls) ffts : 0.04s CPU 0.03s WALL ( 104 calls) fftw : 47.82s CPU 48.63s WALL ( 296492 calls) interpolate : 0.10s CPU 0.11s WALL ( 104 calls) Parallel routines fft_scatter : 30.36s CPU 31.11s WALL ( 296993 calls) PWSCF : 1m43.15s CPU 1m47.16s WALL This run was terminated on: 0:41:15 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=