Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:17 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 36 13 4 1540 355 58 Max 38 14 5 1545 366 63 Sum 1333 499 151 55539 12981 2151 bravais-lattice index = 14 lattice parameter (alat) = 6.6707 a.u. unit-cell volume = 364.8499 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 22.00 number of Kohn-Sham states= 30 kinetic-energy cutoff = 41.0000 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)= 6.670733 celldm(2)= 1.000000 celldm(3)= 1.419263 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 1.419263 ) 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 0.704591 ) 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 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 S 6.00 32.06500 S( 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= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.1409182), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2818363), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1409182), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2818363), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1409182), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2818363), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1409182), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2818363), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1409182), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2818363), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1409182), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2818363), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1409182), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2818363), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1409182), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2818363), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1409182), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2818363), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1409182), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2818363), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1409182), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2818363), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1409182), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2818363), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1409182), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2818363), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1409182), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2818363), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1409182), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2818363), wk = 0.0375000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0031250 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0062500 k( 4) = ( 0.0000000 0.1250000 0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1250000 0.2000000), wk = 0.0187500 k( 6) = ( 0.0000000 0.1250000 0.4000000), wk = 0.0187500 k( 7) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2500000 0.2000000), wk = 0.0187500 k( 9) = ( 0.0000000 0.2500000 0.4000000), wk = 0.0187500 k( 10) = ( 0.0000000 0.3750000 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.3750000 0.2000000), wk = 0.0187500 k( 12) = ( 0.0000000 0.3750000 0.4000000), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0187500 k( 16) = ( 0.1250000 0.1250000 0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.1250000 0.2000000), wk = 0.0375000 k( 18) = ( 0.1250000 0.1250000 0.4000000), wk = 0.0375000 k( 19) = ( 0.1250000 0.2500000 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.2500000 0.2000000), wk = 0.0375000 k( 21) = ( 0.1250000 0.2500000 0.4000000), wk = 0.0375000 k( 22) = ( 0.1250000 0.3750000 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.3750000 0.2000000), wk = 0.0375000 k( 24) = ( 0.1250000 0.3750000 0.4000000), wk = 0.0375000 k( 25) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.2500000 0.2000000), wk = 0.0375000 k( 27) = ( 0.2500000 0.2500000 0.4000000), wk = 0.0375000 k( 28) = ( 0.2500000 0.3750000 0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.3750000 0.2000000), wk = 0.0375000 k( 30) = ( 0.2500000 0.3750000 0.4000000), wk = 0.0375000 k( 31) = ( 0.0000000 0.1250000 -0.2000000), wk = 0.0187500 k( 32) = ( 0.0000000 0.1250000 -0.4000000), wk = 0.0187500 k( 33) = ( 0.0000000 0.2500000 -0.2000000), wk = 0.0187500 k( 34) = ( 0.0000000 0.2500000 -0.4000000), wk = 0.0187500 k( 35) = ( 0.0000000 0.3750000 -0.2000000), wk = 0.0187500 k( 36) = ( 0.0000000 0.3750000 -0.4000000), wk = 0.0187500 k( 37) = ( -0.1250000 0.3750000 -0.2000000), wk = 0.0375000 k( 38) = ( -0.1250000 0.3750000 -0.4000000), wk = 0.0375000 k( 39) = ( -0.1250000 0.5000000 -0.2000000), wk = 0.0375000 k( 40) = ( -0.1250000 0.5000000 -0.4000000), wk = 0.0375000 Dense grid: 55539 G-vectors FFT dimensions: ( 45, 45, 64) Smooth grid: 12981 G-vectors FFT dimensions: ( 27, 27, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 104, 30) NL pseudopotentials 0.08 Mb ( 52, 102) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1545) G-vector shells 0.01 Mb ( 775) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.19 Mb ( 104, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.09 Mb ( 102, 2, 30) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 21.99976, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.7 secs per-process dynamical memory: 34.9 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.1 total cpu time spent up to now is 4.8 secs total energy = -106.81739178 Ry Harris-Foulkes estimate = -107.19623914 Ry estimated scf accuracy < 0.48766834 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.0 total cpu time spent up to now is 6.8 secs total energy = -106.80246614 Ry Harris-Foulkes estimate = -107.54975215 Ry estimated scf accuracy < 1.96808688 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 2.0 total cpu time spent up to now is 8.4 secs total energy = -107.10788723 Ry Harris-Foulkes estimate = -107.10951408 Ry estimated scf accuracy < 0.00451866 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.05E-05, avg # of iterations = 4.5 total cpu time spent up to now is 11.0 secs total energy = -107.11426969 Ry Harris-Foulkes estimate = -107.11494809 Ry estimated scf accuracy < 0.00188933 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.59E-06, avg # of iterations = 2.0 total cpu time spent up to now is 12.4 secs total energy = -107.11438073 Ry Harris-Foulkes estimate = -107.11444178 Ry estimated scf accuracy < 0.00013844 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.29E-07, avg # of iterations = 3.4 total cpu time spent up to now is 14.4 secs total energy = -107.11444530 Ry Harris-Foulkes estimate = -107.11445748 Ry estimated scf accuracy < 0.00003423 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-07, avg # of iterations = 1.2 total cpu time spent up to now is 15.7 secs total energy = -107.11444908 Ry Harris-Foulkes estimate = -107.11444971 Ry estimated scf accuracy < 0.00000157 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.12E-09, avg # of iterations = 3.0 total cpu time spent up to now is 17.6 secs total energy = -107.11444981 Ry Harris-Foulkes estimate = -107.11444987 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.82E-10, avg # of iterations = 2.0 total cpu time spent up to now is 19.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1651 PWs) bands (ev): -5.6087 -5.6087 -2.6796 -2.6796 2.5587 2.5587 2.9171 2.9171 3.3211 3.3211 5.7128 5.7128 5.9613 5.9613 7.6451 7.6451 8.5328 8.5328 8.7849 8.7849 9.8546 9.8546 11.5218 11.5218 11.7756 11.7756 14.2040 14.2040 15.1580 15.1580 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1409 ( 1615 PWs) bands (ev): -5.4774 -5.4774 -3.0092 -3.0092 2.9277 2.9277 2.9846 2.9846 3.3788 3.3788 5.7256 5.7256 5.9492 5.9492 7.5274 7.5274 8.4258 8.4258 8.6587 8.6587 9.3271 9.3271 11.7607 11.7607 11.9996 11.9996 14.4519 14.4519 15.7928 15.7928 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2818 ( 1616 PWs) bands (ev): -5.1896 -5.1896 -3.5711 -3.5711 2.9451 2.9451 3.2704 3.2704 3.9725 3.9725 5.7960 5.7960 5.9304 5.9304 7.0608 7.0608 8.2694 8.2694 8.4788 8.4788 8.6740 8.6740 12.1471 12.1471 12.3856 12.3856 15.0044 15.0044 16.6841 16.6841 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.0000 ( 1606 PWs) bands (ev): -5.4107 -5.4107 -2.7721 -2.7721 2.7654 2.7654 3.0452 3.0452 3.4532 3.4532 5.4829 5.4829 5.7772 5.7772 7.1957 7.1957 8.3543 8.3543 8.6992 8.6992 9.5968 9.5968 11.3113 11.3113 11.6554 11.6554 15.1302 15.1302 15.9016 15.9016 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.1409 ( 1610 PWs) bands (ev): -5.2797 -5.2797 -3.0632 -3.0632 2.8833 2.8833 3.1871 3.1871 3.6029 3.6029 5.4999 5.4999 5.7557 5.7557 7.2499 7.2499 8.1163 8.1163 8.4985 8.4985 9.4196 9.4196 11.1691 11.1691 12.0756 12.0756 15.3771 15.3771 16.3478 16.3478 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443 0.2818 ( 1618 PWs) bands (ev): -4.9944 -4.9944 -3.5690 -3.5690 2.9099 2.9099 3.2985 3.2985 4.1380 4.1380 5.5047 5.5047 5.7506 5.7506 7.3049 7.3049 7.4664 7.4664 8.4259 8.4259 9.4813 9.4813 11.1816 11.1816 12.1259 12.1259 15.7194 15.7194 16.6141 16.6141 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1616 PWs) bands (ev): -4.8669 -4.8669 -2.9932 -2.9932 3.1516 3.1516 3.4908 3.4908 3.7970 3.7970 4.5799 4.5799 5.6056 5.6056 6.5613 6.5613 7.8889 7.8889 8.3277 8.3277 8.7545 8.7545 11.3987 11.3987 11.7964 11.7964 15.3194 15.3194 16.9485 16.9485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.1409 ( 1619 PWs) bands (ev): -4.7284 -4.7284 -3.2250 -3.2250 3.1435 3.1435 3.4689 3.4689 4.0227 4.0227 4.7205 4.7205 5.5788 5.5788 6.7275 6.7275 7.6495 7.6495 8.1704 8.1704 8.3995 8.3995 11.6520 11.6520 12.0200 12.0200 15.6909 15.6909 17.0649 17.0649 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.2818 ( 1616 PWs) bands (ev): -4.4592 -4.4592 -3.5845 -3.5845 2.9141 2.9141 3.4663 3.4663 4.1707 4.1707 4.8713 4.8713 5.6251 5.6251 6.7915 6.7915 7.7790 7.7790 8.2920 8.2920 8.7492 8.7492 11.1136 11.1136 11.6399 11.6399 15.3893 15.3893 16.7701 16.7701 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.0000 ( 1624 PWs) bands (ev): -4.1562 -4.1562 -3.2463 -3.2463 2.8525 2.8525 3.6364 3.6364 4.1571 4.1571 4.7695 4.7695 5.8391 5.8391 6.2855 6.2855 7.0305 7.0305 7.5475 7.5475 8.0081 8.0081 11.2686 11.2686 12.1380 12.1380 15.1070 15.1070 16.5251 16.5252 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.1409 ( 1623 PWs) bands (ev): -3.9908 -3.9908 -3.4445 -3.4445 2.8761 2.8761 3.6657 3.6657 4.2333 4.2333 4.7156 4.7156 5.7972 5.7972 6.4000 6.4000 6.8862 6.8862 7.4814 7.4814 7.8558 7.8558 11.9421 11.9421 12.1152 12.1152 14.7573 14.7573 16.4833 16.4834 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330 0.2818 ( 1614 PWs) bands (ev): -3.8441 -3.8441 -3.5598 -3.5598 2.6457 2.6457 3.6054 3.6054 3.7728 3.7728 5.0297 5.0297 5.8708 5.8708 6.5392 6.5392 7.1096 7.1096 7.7220 7.7220 8.2917 8.2917 11.4093 11.4093 11.8776 11.8776 14.6886 14.6886 15.9485 15.9485 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1610 PWs) bands (ev): -3.6595 -3.6595 -3.4911 -3.4911 2.3513 2.3513 3.6420 3.6420 4.4818 4.4818 5.4664 5.4664 6.2046 6.2046 6.2165 6.2165 6.5587 6.5587 6.8874 6.8874 7.4440 7.4440 11.1498 11.1498 12.3069 12.3069 15.2191 15.2191 16.0571 16.0572 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1409 ( 1622 PWs) bands (ev): -3.7455 -3.7455 -3.3659 -3.3659 2.2728 2.2728 3.6044 3.6044 4.2808 4.2808 5.2262 5.2262 6.1125 6.1125 6.5314 6.5314 6.6780 6.6780 7.0979 7.0979 7.6348 7.6348 11.5243 11.5243 11.9435 11.9435 14.5955 14.5955 15.7438 15.7438 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.2818 ( 1626 PWs) bands (ev): -3.8159 -3.8159 -3.2295 -3.2295 2.1185 2.1185 3.5628 3.5628 4.1435 4.1435 4.8282 4.8282 6.1103 6.1103 6.6684 6.6684 6.9623 6.9623 7.2606 7.2606 8.2021 8.2021 11.3327 11.3327 11.9927 11.9927 14.4741 14.4741 15.2737 15.2737 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165-0.0000 ( 1609 PWs) bands (ev): -5.0388 -5.0388 -2.9264 -2.9264 3.0885 3.0885 3.3161 3.3161 3.6809 3.6809 5.0559 5.0559 5.3946 5.3946 6.7053 6.7053 7.9817 7.9817 8.2982 8.2982 9.4586 9.4586 11.1583 11.1583 11.6376 11.6376 16.0174 16.0174 16.3450 16.3450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.1409 ( 1614 PWs) bands (ev): -4.9177 -4.9177 -3.1381 -3.1381 2.9375 2.9375 3.3838 3.3838 3.9689 3.9689 5.0234 5.0234 5.4059 5.4059 6.7420 6.7420 8.0188 8.0188 8.3997 8.3997 9.2499 9.2499 11.2333 11.2333 11.4572 11.4572 15.7839 15.7839 16.5452 16.5452 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.2165 0.2818 ( 1623 PWs) bands (ev): -4.6419 -4.6419 -3.5521 -3.5521 2.8646 2.8646 3.3862 3.3862 4.3233 4.3233 5.0087 5.0087 5.4475 5.4475 6.8145 6.8145 7.9304 7.9304 8.5629 8.5629 9.3223 9.3223 10.6753 10.6753 11.4673 11.4673 15.8193 15.8193 16.6321 16.6322 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608-0.0000 ( 1623 PWs) bands (ev): -4.4038 -4.4038 -3.1476 -3.1476 3.2545 3.2545 3.6323 3.6323 4.0843 4.0843 4.3701 4.3701 5.2617 5.2617 6.5059 6.5059 7.2045 7.2045 7.7455 7.7455 9.0425 9.0425 10.9586 10.9586 11.8028 11.8028 15.2879 15.2879 17.3150 17.3151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.1409 ( 1615 PWs) bands (ev): -4.2747 -4.2747 -3.3164 -3.3164 3.1840 3.1840 3.5720 3.5720 4.0773 4.0773 4.6850 4.6850 5.2018 5.2018 6.6035 6.6035 7.1434 7.1434 7.8034 7.8034 8.5745 8.5745 11.3387 11.3387 11.8528 11.8528 15.5830 15.5830 17.0722 17.0723 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.3608 0.2818 ( 1608 PWs) bands (ev): -4.0350 -4.0350 -3.5747 -3.5747 2.9466 2.9466 3.3407 3.3407 4.1183 4.1183 4.9013 4.9013 5.3457 5.3457 6.7104 6.7104 7.4186 7.4186 8.0628 8.0628 8.4859 8.4859 10.9599 10.9599 11.6733 11.6733 15.6900 15.6900 16.5244 16.5244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052-0.0000 ( 1621 PWs) bands (ev): -3.7694 -3.7694 -3.3753 -3.3753 2.6263 2.6263 3.5446 3.5446 4.4503 4.4503 5.0059 5.0059 5.4795 5.4795 6.3944 6.3944 6.6877 6.6877 7.1591 7.1591 8.3530 8.3530 10.9658 10.9658 11.6579 11.6579 15.0285 15.0285 16.9938 16.9939 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.1409 ( 1621 PWs) bands (ev): -3.6305 -3.6305 -3.5093 -3.5093 2.6110 2.6110 3.5580 3.5580 4.5521 4.5521 4.7751 4.7751 5.4521 5.4521 6.3242 6.3242 6.7318 6.7318 7.3806 7.3806 8.1321 8.1321 11.3000 11.3000 11.8124 11.8124 15.0373 15.0373 16.6309 16.6309 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1250 0.5052 0.2818 ( 1618 PWs) bands (ev): -3.6936 -3.6936 -3.3966 -3.3966 2.4563 2.4563 3.4622 3.4622 4.2745 4.2745 4.8670 4.8670 5.5498 5.5498 6.3846 6.3846 6.8391 6.8391 7.7602 7.7602 8.0218 8.0218 11.1840 11.1840 12.1759 12.1759 15.1039 15.1039 16.0592 16.0592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1621 PWs) bands (ev): -3.8351 -3.8351 -3.3036 -3.3036 3.0500 3.0500 3.5934 3.5934 3.9853 3.9853 4.6810 4.6810 5.0679 5.0679 6.6043 6.6043 6.9150 6.9150 7.3546 7.3546 9.0554 9.0554 10.4864 10.4864 11.2604 11.2604 14.8480 14.8480 17.7849 17.7849 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1409 ( 1615 PWs) bands (ev): -3.7799 -3.7799 -3.3468 -3.3468 2.9926 2.9926 3.4251 3.4251 4.0809 4.0809 4.7278 4.7278 5.1432 5.1432 6.5537 6.5537 6.9023 6.9023 7.4747 7.4747 8.6726 8.6726 10.6952 10.6952 11.5567 11.5567 15.3907 15.3907 17.4321 17.4321 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.2818 ( 1619 PWs) bands (ev): -3.6417 -3.6417 -3.4658 -3.4658 2.9041 2.9041 3.2055 3.2055 4.2712 4.2712 4.7352 4.7352 5.2545 5.2545 6.4850 6.4850 6.9751 6.9751 7.4687 7.4687 8.2265 8.2265 11.2476 11.2476 11.8443 11.8443 16.0775 16.0775 16.8263 16.8263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774-0.0000 ( 1625 PWs) bands (ev): -3.4969 -3.4969 -3.4265 -3.4265 2.8570 2.8570 3.4167 3.4167 3.9178 3.9178 4.8373 4.8373 5.3446 5.3446 6.3152 6.3152 6.8144 6.8144 7.8259 7.8259 8.6103 8.6103 10.5084 10.5084 10.7417 10.7417 14.6567 14.6567 17.7592 17.7592 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1409 ( 1623 PWs) bands (ev): -3.5192 -3.5192 -3.3889 -3.3889 2.8728 2.8728 3.3801 3.3801 3.9124 3.9124 4.9228 4.9228 5.3237 5.3237 6.3220 6.3220 6.5673 6.5673 7.7271 7.7271 8.3928 8.3928 10.7609 10.7609 11.2867 11.2867 15.2279 15.2279 17.6487 17.6487 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.2818 ( 1615 PWs) bands (ev): -3.5376 -3.5376 -3.3454 -3.3454 2.8583 2.8583 3.3288 3.3288 4.0317 4.0317 4.9883 4.9883 5.2630 5.2630 6.1303 6.1303 6.4248 6.4248 7.6488 7.6488 7.9975 7.9975 11.4803 11.4803 11.9990 11.9990 16.0893 16.0894 17.0474 17.0474 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.1409 ( 1610 PWs) bands (ev): -5.2846 -5.2846 -3.0483 -3.0483 2.8189 2.8189 3.1898 3.1898 3.6304 3.6304 5.4655 5.4655 5.7579 5.7579 7.1413 7.1413 8.1132 8.1132 8.7401 8.7401 9.7361 9.7361 11.2856 11.2856 11.5197 11.5197 15.1849 15.1849 15.9332 15.9333 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2818 ( 1618 PWs) bands (ev): -4.9996 -4.9996 -3.5587 -3.5587 2.8989 2.8989 3.2864 3.2864 4.1291 4.1291 5.4950 5.4950 5.7395 5.7395 7.1527 7.1527 7.6298 7.6298 8.5791 8.5791 9.4765 9.4765 11.4516 11.4516 11.7434 11.7434 15.4688 15.4688 16.2602 16.2602 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1409 ( 1619 PWs) bands (ev): -4.7736 -4.7736 -3.1233 -3.1233 2.8353 2.8353 3.4668 3.4668 4.0544 4.0544 4.5628 4.5628 5.6410 5.6410 6.5765 6.5765 8.1497 8.1497 8.4972 8.4972 9.5441 9.5441 10.6268 10.6268 11.2768 11.2768 14.8003 14.8003 16.3586 16.3586 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.2818 ( 1616 PWs) bands (ev): -4.5115 -4.5115 -3.4998 -3.4998 2.7996 2.7996 3.4479 3.4479 4.0484 4.0484 4.8679 4.8679 5.6479 5.6479 6.6672 6.6672 8.2666 8.2666 8.5261 8.5261 9.3246 9.3246 10.5267 10.5267 11.1794 11.1794 14.7564 14.7564 16.3933 16.3933 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.1409 ( 1623 PWs) bands (ev): -4.1639 -4.1639 -3.1842 -3.1842 2.5924 2.5924 3.5239 3.5239 3.7532 3.7532 5.1138 5.1138 5.9289 5.9289 6.3864 6.3864 7.2945 7.2945 7.7744 7.7744 8.6253 8.6253 10.7434 10.7434 11.6365 11.6365 14.6666 14.6666 15.6886 15.6886 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4330-0.2818 ( 1614 PWs) bands (ev): -4.0245 -4.0245 -3.3248 -3.3248 2.4753 2.4753 3.5017 3.5017 3.6133 3.6133 5.2000 5.2000 5.9347 5.9347 6.5321 6.5321 7.2937 7.2937 7.8837 7.8837 8.9020 8.9020 10.9802 10.9802 11.2546 11.2546 14.5197 14.5197 15.4245 15.4245 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.1409 ( 1615 PWs) bands (ev): -4.3383 -4.3383 -3.2060 -3.2060 2.9927 2.9927 3.4056 3.4056 4.0312 4.0312 4.6589 4.6589 5.4149 5.4149 6.5533 6.5533 7.5039 7.5039 7.9280 7.9280 9.2284 9.2284 10.5143 10.5143 11.5368 11.5368 15.1380 15.1380 16.7578 16.7578 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.2818 ( 1608 PWs) bands (ev): -4.1179 -4.1179 -3.4635 -3.4635 2.8427 2.8427 3.2884 3.2884 4.0188 4.0188 4.9129 4.9129 5.4621 5.4621 6.6618 6.6618 7.7327 7.7327 8.0950 8.0950 8.7564 8.7564 10.7607 10.7607 11.3165 11.3165 15.2129 15.2129 16.4503 16.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.1409 ( 1621 PWs) bands (ev): -3.8317 -3.8317 -3.2665 -3.2665 2.4963 2.4963 3.4284 3.4284 4.1659 4.1659 5.2434 5.2434 5.5299 5.5299 6.4777 6.4777 6.8535 6.8535 7.1622 7.1622 8.6193 8.6193 10.7579 10.7579 11.6569 11.6569 15.0350 15.0350 16.3324 16.3324 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.5052-0.2818 ( 1618 PWs) bands (ev): -3.7972 -3.7972 -3.2665 -3.2665 2.3875 2.3875 3.3819 3.3819 4.0763 4.0763 5.1586 5.1586 5.5853 5.5853 6.4627 6.4627 6.9326 6.9326 7.4196 7.4196 8.4178 8.4178 11.2054 11.2054 11.7968 11.7968 15.0017 15.0017 15.8756 15.8756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.1182 ev ! total energy = -107.11444984 Ry Harris-Foulkes estimate = -107.11444984 Ry estimated scf accuracy < 4.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1.26836645 Ry hartree contribution = 16.86613565 Ry xc contribution = -33.88091511 Ry ewald contribution = -88.83130392 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 9 iterations Writing output data file PtS2.save init_run : 0.65s CPU 0.72s WALL ( 1 calls) electrons : 15.83s CPU 16.57s WALL ( 1 calls) Called by init_run: wfcinit : 0.43s CPU 0.46s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 12.40s CPU 12.79s WALL ( 9 calls) sum_band : 2.80s CPU 2.86s WALL ( 9 calls) v_of_rho : 0.04s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.04s CPU 0.03s WALL ( 10 calls) newd : 0.61s CPU 0.62s WALL ( 10 calls) mix_rho : 0.02s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.03s WALL ( 760 calls) cegterg : 11.85s CPU 12.15s WALL ( 360 calls) Called by sum_band: sum_band:bec : 1.05s CPU 1.08s WALL ( 360 calls) addusdens : 0.39s CPU 0.39s WALL ( 9 calls) Called by *egterg: h_psi : 7.18s CPU 7.50s WALL ( 1413 calls) s_psi : 0.51s CPU 0.43s WALL ( 1413 calls) g_psi : 0.01s CPU 0.01s WALL ( 1013 calls) cdiaghg : 3.73s CPU 3.74s WALL ( 1373 calls) cegterg:over : 0.27s CPU 0.28s WALL ( 1013 calls) cegterg:upda : 0.20s CPU 0.19s WALL ( 1013 calls) cegterg:last : 0.07s CPU 0.11s WALL ( 398 calls) cdiaghg:chol : 0.18s CPU 0.20s WALL ( 1373 calls) cdiaghg:inve : 0.05s CPU 0.07s WALL ( 1373 calls) cdiaghg:para : 0.28s CPU 0.24s WALL ( 2746 calls) Called by h_psi: h_psi:vloc : 6.22s CPU 6.47s WALL ( 1413 calls) h_psi:vnl : 0.95s CPU 1.02s WALL ( 1413 calls) add_vuspsi : 0.56s CPU 0.57s WALL ( 1413 calls) General routines calbec : 0.51s CPU 0.59s WALL ( 1773 calls) fft : 0.05s CPU 0.06s WALL ( 294 calls) ffts : 0.01s CPU 0.01s WALL ( 76 calls) fftw : 6.82s CPU 7.10s WALL ( 148900 calls) interpolate : 0.01s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.14s CPU 3.23s WALL ( 149270 calls) PWSCF : 18.90s CPU 21.05s WALL This run was terminated on: 21: 7:38 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=