Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 7:28 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 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 41 15 4 1733 395 64 Max 42 16 5 1740 414 71 Sum 1483 559 163 62493 14577 2391 bravais-lattice index = 14 lattice parameter (alat) = 7.0373 a.u. unit-cell volume = 410.2689 (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)= 7.037340 celldm(2)= 1.000000 celldm(3)= 1.359291 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 1.359291 ) 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 0.735678 ) PseudoPot. # 1 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. # 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 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= 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 0.1471355), wk = 0.0062500 k( 3) = ( 0.0000000 0.0000000 0.2942710), wk = 0.0062500 k( 4) = ( 0.0000000 0.1443376 -0.0000000), wk = 0.0187500 k( 5) = ( 0.0000000 0.1443376 0.1471355), wk = 0.0187500 k( 6) = ( 0.0000000 0.1443376 0.2942710), wk = 0.0187500 k( 7) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0187500 k( 8) = ( 0.0000000 0.2886751 0.1471355), wk = 0.0187500 k( 9) = ( 0.0000000 0.2886751 0.2942710), wk = 0.0187500 k( 10) = ( 0.0000000 0.4330127 -0.0000000), wk = 0.0187500 k( 11) = ( 0.0000000 0.4330127 0.1471355), wk = 0.0187500 k( 12) = ( 0.0000000 0.4330127 0.2942710), wk = 0.0187500 k( 13) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0093750 k( 14) = ( 0.0000000 -0.5773503 0.1471355), wk = 0.0187500 k( 15) = ( 0.0000000 -0.5773503 0.2942710), wk = 0.0187500 k( 16) = ( 0.1250000 0.2165064 -0.0000000), wk = 0.0187500 k( 17) = ( 0.1250000 0.2165064 0.1471355), wk = 0.0375000 k( 18) = ( 0.1250000 0.2165064 0.2942710), wk = 0.0375000 k( 19) = ( 0.1250000 0.3608439 -0.0000000), wk = 0.0375000 k( 20) = ( 0.1250000 0.3608439 0.1471355), wk = 0.0375000 k( 21) = ( 0.1250000 0.3608439 0.2942710), wk = 0.0375000 k( 22) = ( 0.1250000 0.5051815 -0.0000000), wk = 0.0375000 k( 23) = ( 0.1250000 0.5051815 0.1471355), wk = 0.0375000 k( 24) = ( 0.1250000 0.5051815 0.2942710), wk = 0.0375000 k( 25) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0187500 k( 26) = ( 0.2500000 0.4330127 0.1471355), wk = 0.0375000 k( 27) = ( 0.2500000 0.4330127 0.2942710), wk = 0.0375000 k( 28) = ( 0.2500000 0.5773503 -0.0000000), wk = 0.0187500 k( 29) = ( 0.2500000 0.5773503 0.1471355), wk = 0.0375000 k( 30) = ( 0.2500000 0.5773503 0.2942710), wk = 0.0375000 k( 31) = ( 0.0000000 0.1443376 -0.1471355), wk = 0.0187500 k( 32) = ( 0.0000000 0.1443376 -0.2942710), wk = 0.0187500 k( 33) = ( 0.0000000 0.2886751 -0.1471355), wk = 0.0187500 k( 34) = ( 0.0000000 0.2886751 -0.2942710), wk = 0.0187500 k( 35) = ( 0.0000000 0.4330127 -0.1471355), wk = 0.0187500 k( 36) = ( 0.0000000 0.4330127 -0.2942710), wk = 0.0187500 k( 37) = ( -0.1250000 0.3608439 -0.1471355), wk = 0.0375000 k( 38) = ( -0.1250000 0.3608439 -0.2942710), wk = 0.0375000 k( 39) = ( -0.1250000 0.5051815 -0.1471355), wk = 0.0375000 k( 40) = ( -0.1250000 0.5051815 -0.2942710), 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: 62493 G-vectors FFT dimensions: ( 48, 48, 64) Smooth grid: 14577 G-vectors FFT dimensions: ( 30, 30, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 100, 30) NL pseudopotentials 0.05 Mb ( 50, 62) Each V/rho on FFT grid 0.07 Mb ( 4608) Each G-vector array 0.01 Mb ( 1735) G-vector shells 0.01 Mb ( 866) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.18 Mb ( 100, 120) Each subspace H/S matrix 0.01 Mb ( 30, 30) Each matrix 0.06 Mb ( 62, 2, 30) Arrays for rho mixing 0.56 Mb ( 4608, 8) Initial potential from superposition of free atoms starting charge 21.99968, renormalised to 22.00000 Starting wfc are 34 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 22.6 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 3.9 secs total energy = -106.73284460 Ry Harris-Foulkes estimate = -106.93395196 Ry estimated scf accuracy < 0.27144343 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.9 total cpu time spent up to now is 5.6 secs total energy = -106.71761325 Ry Harris-Foulkes estimate = -107.13631456 Ry estimated scf accuracy < 1.11276242 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.23E-03, avg # of iterations = 2.0 total cpu time spent up to now is 7.0 secs total energy = -106.89143041 Ry Harris-Foulkes estimate = -106.89239035 Ry estimated scf accuracy < 0.00313159 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-05, avg # of iterations = 4.2 total cpu time spent up to now is 9.4 secs total energy = -106.89392252 Ry Harris-Foulkes estimate = -106.89451991 Ry estimated scf accuracy < 0.00138771 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.31E-06, avg # of iterations = 2.0 total cpu time spent up to now is 10.7 secs total energy = -106.89406912 Ry Harris-Foulkes estimate = -106.89410467 Ry estimated scf accuracy < 0.00007448 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.39E-07, avg # of iterations = 3.1 total cpu time spent up to now is 12.5 secs total energy = -106.89410628 Ry Harris-Foulkes estimate = -106.89411708 Ry estimated scf accuracy < 0.00003285 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.49E-07, avg # of iterations = 1.1 total cpu time spent up to now is 13.6 secs total energy = -106.89410978 Ry Harris-Foulkes estimate = -106.89411017 Ry estimated scf accuracy < 0.00000093 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.21E-09, avg # of iterations = 3.0 total cpu time spent up to now is 15.3 secs total energy = -106.89411034 Ry Harris-Foulkes estimate = -106.89411040 Ry estimated scf accuracy < 0.00000017 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.74E-10, avg # of iterations = 1.3 total cpu time spent up to now is 16.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1789 PWs) bands (ev): -5.6471 -5.6471 -2.8211 -2.8211 2.8167 2.8167 3.2964 3.2964 3.6240 3.6240 5.8169 5.8169 6.1112 6.1112 7.5962 7.5962 8.6976 8.6976 9.2577 9.2577 10.5475 10.5475 11.5028 11.5028 11.6114 11.6114 13.6379 13.6379 14.2899 14.2899 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 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 0.1471 ( 1819 PWs) bands (ev): -5.5014 -5.5014 -3.1693 -3.1693 3.3056 3.3056 3.3116 3.3116 3.6599 3.6599 5.8322 5.8322 6.0972 6.0972 7.5447 7.5447 8.5517 8.5517 9.0786 9.0786 9.7007 9.7007 11.8084 11.8084 11.8831 11.8831 13.9342 13.9342 15.1282 15.1282 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 0.2943 ( 1802 PWs) bands (ev): -5.1612 -5.1612 -3.7905 -3.7905 3.3367 3.3367 3.6346 3.6346 4.3063 4.3063 5.9183 5.9183 6.0756 6.0756 7.2491 7.2491 8.3595 8.3595 8.5951 8.5951 8.8386 8.8386 12.2902 12.2902 12.3519 12.3519 14.5762 14.5762 16.2165 16.2165 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 ( 1807 PWs) bands (ev): -5.4730 -5.4730 -2.9001 -2.9001 3.0164 3.0164 3.4123 3.4123 3.7461 3.7461 5.6351 5.6351 5.9487 5.9487 7.1939 7.1939 8.3636 8.3636 8.9271 8.9271 10.0277 10.0277 11.3618 11.3618 11.6403 11.6403 14.6479 14.6479 15.2140 15.2140 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 0.1471 ( 1808 PWs) bands (ev): -5.3288 -5.3288 -3.2101 -3.2101 3.1936 3.1936 3.5453 3.5453 3.8884 3.8884 5.6533 5.6533 5.9242 5.9242 7.2592 7.2592 8.1671 8.1671 8.7185 8.7185 9.6652 9.6652 11.1580 11.1580 12.1619 12.1619 14.9140 14.9140 15.7345 15.7345 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 0.2943 ( 1827 PWs) bands (ev): -4.9933 -4.9933 -3.7753 -3.7753 3.2690 3.2690 3.6503 3.6503 4.4525 4.4525 5.6564 5.6564 5.9201 5.9201 7.2796 7.2796 7.6536 7.6536 8.5912 8.5912 9.6671 9.6671 11.0337 11.0337 12.1644 12.1644 15.2419 15.2419 16.1264 16.1264 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 ( 1818 PWs) bands (ev): -4.9922 -4.9922 -3.1018 -3.1018 3.4484 3.4484 3.7847 3.7847 4.0613 4.0613 4.7988 4.7988 5.7561 5.7561 6.5581 6.5581 7.8363 7.8363 8.2975 8.2975 8.8886 8.8886 11.4105 11.4105 11.9169 11.9169 14.8397 14.8397 16.4395 16.4395 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 0.1471 ( 1814 PWs) bands (ev): -4.8452 -4.8452 -3.3453 -3.3453 3.4195 3.4195 3.8009 3.8009 4.2845 4.2845 4.9599 4.9599 5.7391 5.7391 6.6969 6.6969 7.6366 7.6366 8.1827 8.1827 8.3563 8.3563 11.7944 11.7944 12.1404 12.1404 15.2198 15.2198 16.4870 16.4870 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 0.2943 ( 1823 PWs) bands (ev): -4.5307 -4.5307 -3.7607 -3.7607 3.2051 3.2051 3.7990 3.7990 4.3359 4.3359 5.1290 5.1290 5.8195 5.8195 6.7417 6.7417 7.9494 7.9494 8.3799 8.3799 8.6606 8.6606 11.1329 11.1329 11.6029 11.6029 14.8891 14.8891 16.2766 16.2766 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 ( 1826 PWs) bands (ev): -4.3453 -4.3453 -3.3748 -3.3748 3.1437 3.1437 3.9795 3.9795 4.4205 4.4205 4.9553 4.9553 5.8940 5.8940 6.3601 6.3601 7.0175 7.0175 7.4988 7.4988 7.9155 7.9155 11.0249 11.0249 12.2833 12.2833 14.7444 14.7444 16.2516 16.2516 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 0.1471 ( 1819 PWs) bands (ev): -4.1850 -4.1850 -3.5642 -3.5642 3.1689 3.1689 4.0110 4.0110 4.3941 4.3941 4.9823 4.9823 5.8319 5.8319 6.4726 6.4726 6.8586 6.8586 7.4136 7.4136 7.7875 7.7875 11.9849 11.9849 12.0882 12.0882 14.3780 14.3780 15.9801 15.9801 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 0.2943 ( 1821 PWs) bands (ev): -3.9548 -3.9548 -3.7681 -3.7681 2.8926 2.8926 3.8850 3.8850 3.9507 3.9507 5.2684 5.2684 5.9364 5.9364 6.5154 6.5154 7.1413 7.1413 7.7072 7.7072 8.4579 8.4579 11.3275 11.3275 11.7274 11.7274 14.4422 14.4422 15.6522 15.6522 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 ( 1840 PWs) bands (ev): -3.8042 -3.8042 -3.7208 -3.7208 2.6686 2.6686 4.0098 4.0098 4.7527 4.7527 5.7737 5.7737 6.1005 6.1005 6.2024 6.2024 6.6559 6.6559 6.8190 6.8190 7.3125 7.3125 10.7992 10.7992 12.4454 12.4454 14.8660 14.8660 15.8495 15.8495 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 0.1471 ( 1818 PWs) bands (ev): -3.8722 -3.8722 -3.6126 -3.6126 2.5617 2.5617 3.9556 3.9556 4.4727 4.4727 5.4522 5.4522 6.0773 6.0773 6.5350 6.5350 6.7000 6.7000 7.0530 7.0530 7.6934 7.6934 11.3160 11.3160 11.9397 11.9397 14.2262 14.2262 15.3764 15.3764 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 0.2943 ( 1824 PWs) bands (ev): -3.9160 -3.9160 -3.5018 -3.5018 2.3699 2.3699 3.9008 3.9008 4.2069 4.2069 5.0604 5.0604 6.0860 6.0860 6.6560 6.6560 7.0563 7.0563 7.1612 7.1612 8.5516 8.5516 11.2126 11.2126 11.7131 11.7131 14.2271 14.2271 15.0959 15.0959 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 ( 1801 PWs) bands (ev): -5.1451 -5.1451 -3.0377 -3.0377 3.3592 3.3592 3.6388 3.6388 3.9617 3.9617 5.2288 5.2288 5.5951 5.5951 6.6830 6.6830 7.9470 7.9470 8.2774 8.2774 9.8082 9.8082 11.0954 11.0954 11.6916 11.6916 15.5096 15.5096 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 k = 0.1250 0.2165 0.1471 ( 1813 PWs) bands (ev): -5.0125 -5.0125 -3.2676 -3.2676 3.2228 3.2228 3.7154 3.7154 4.2308 4.2308 5.1942 5.1942 5.6155 5.6155 6.7169 6.7169 8.0597 8.0597 8.4337 8.4337 9.3937 9.3937 11.1529 11.1529 11.6030 11.6030 15.2252 15.2252 16.0916 16.0916 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 0.2943 ( 1825 PWs) bands (ev): -4.6925 -4.6925 -3.7359 -3.7359 3.1804 3.1804 3.7180 3.7180 4.5189 4.5189 5.1848 5.1848 5.6991 5.6991 6.7729 6.7729 8.1094 8.1094 8.7427 8.7427 9.3406 9.3406 10.4451 10.4451 11.5396 11.5396 15.2737 15.2737 16.1347 16.1347 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 ( 1821 PWs) bands (ev): -4.5792 -4.5792 -3.2559 -3.2559 3.5883 3.5883 3.9140 3.9140 4.2898 4.2898 4.5617 4.5617 5.4108 5.4108 6.4913 6.4913 7.2295 7.2295 7.6654 7.6654 9.1285 9.1285 10.8855 10.8855 11.7163 11.7163 14.8693 14.8693 16.8599 16.8599 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 0.1471 ( 1813 PWs) bands (ev): -4.4462 -4.4462 -3.4292 -3.4292 3.5032 3.5032 3.8462 3.8462 4.2428 4.2428 4.9052 4.9052 5.3821 5.3821 6.5600 6.5600 7.1854 7.1854 7.7663 7.7663 8.5426 8.5426 11.2530 11.2530 11.9347 11.9347 15.2800 15.2800 16.6376 16.6376 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 0.2943 ( 1814 PWs) bands (ev): -4.1685 -4.1685 -3.7321 -3.7321 3.2169 3.2169 3.5778 3.5778 4.3002 4.3002 5.0859 5.0859 5.6043 5.6043 6.6303 6.6303 7.4552 7.4552 8.0907 8.0907 8.5471 8.5471 10.7307 10.7307 11.8624 11.8624 15.3715 15.3715 16.1007 16.1007 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 ( 1827 PWs) bands (ev): -3.9783 -3.9783 -3.5312 -3.5312 2.9071 2.9071 3.9045 3.9045 4.7027 4.7027 5.1057 5.1057 5.5700 5.5700 6.4815 6.4815 6.7255 6.7255 7.1067 7.1067 8.2831 8.2831 10.6771 10.6771 11.6172 11.6172 14.6672 14.6672 16.6076 16.6076 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 0.1471 ( 1821 PWs) bands (ev): -3.8447 -3.8447 -3.6550 -3.6550 2.8894 2.8894 3.8928 3.8928 4.6984 4.6984 4.9736 4.9736 5.4876 5.4876 6.4271 6.4271 6.7026 6.7026 7.3773 7.3773 8.1058 8.1058 11.1251 11.1251 11.7406 11.7406 14.7994 14.7994 16.2527 16.2527 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 0.2943 ( 1817 PWs) bands (ev): -3.8013 -3.8013 -3.6472 -3.6472 2.6999 2.6999 3.7277 3.7277 4.4166 4.4166 5.0759 5.0759 5.5999 5.5999 6.4135 6.4135 6.8067 6.8067 7.6953 7.6953 8.2013 8.2013 11.0648 11.0648 12.1936 12.1936 14.8874 14.8874 15.8502 15.8502 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 ( 1827 PWs) bands (ev): -4.0609 -4.0609 -3.4330 -3.4330 3.3172 3.3172 3.8633 3.8633 4.1778 4.1778 4.8626 4.8626 5.2328 5.2328 6.5711 6.5711 7.0544 7.0544 7.3432 7.3432 9.0769 9.0769 10.3053 10.3053 10.9801 10.9801 14.4260 14.4260 17.3629 17.3629 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 0.0016 0.0016 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.1471 ( 1823 PWs) bands (ev): -3.9956 -3.9956 -3.4837 -3.4837 3.2564 3.2564 3.6753 3.6753 4.2173 4.2173 4.9252 4.9252 5.3188 5.3188 6.5466 6.5466 6.9482 6.9482 7.5495 7.5495 8.5907 8.5907 10.5188 10.5188 11.4729 11.4729 15.0956 15.0956 17.2227 17.2228 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 0.2943 ( 1823 PWs) bands (ev): -3.8301 -3.8301 -3.6259 -3.6259 3.1438 3.1438 3.4159 3.4159 4.4086 4.4086 4.9279 4.9279 5.4488 5.4488 6.4461 6.4461 7.0100 7.0100 7.4579 7.4579 8.1396 8.1396 11.2451 11.2451 11.9965 11.9965 15.8358 15.8358 16.6336 16.6336 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 ( 1823 PWs) bands (ev): -3.7169 -3.7169 -3.6019 -3.6019 3.0268 3.0268 3.7714 3.7714 4.1421 4.1421 4.9527 4.9527 5.5034 5.5034 6.3027 6.3027 7.1631 7.1631 7.7397 7.7397 8.5281 8.5281 10.2396 10.2396 10.4725 10.4725 14.2323 14.2323 17.3366 17.3366 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 0.1663 0.1663 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5774 0.1471 ( 1830 PWs) bands (ev): -3.7106 -3.7106 -3.5860 -3.5860 3.0699 3.0699 3.6923 3.6923 4.0811 4.0811 5.0431 5.0431 5.4647 5.4647 6.3371 6.3371 6.8034 6.8034 7.6323 7.6323 8.3107 8.3107 10.5793 10.5793 11.1693 11.1693 14.9499 14.9499 17.3752 17.3752 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 0.2943 ( 1827 PWs) bands (ev): -3.6997 -3.6997 -3.5607 -3.5607 3.0775 3.0775 3.5751 3.5751 4.1695 4.1695 5.1022 5.1022 5.3841 5.3841 6.2096 6.2096 6.4891 6.4891 7.5634 7.5634 7.8724 7.8724 11.5903 11.5903 12.1040 12.1040 15.9262 15.9262 16.9726 16.9726 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 0.1443-0.1471 ( 1808 PWs) bands (ev): -5.3334 -5.3334 -3.1965 -3.1965 3.1371 3.1371 3.5317 3.5317 3.9165 3.9165 5.6230 5.6230 5.9181 5.9181 7.1295 7.1295 8.2104 8.2104 9.0096 9.0096 10.1766 10.1766 11.2206 11.2206 11.3431 11.3431 14.7343 14.7343 15.2658 15.2658 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 0.9533 0.9533 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1443-0.2943 ( 1827 PWs) bands (ev): -4.9989 -4.9989 -3.7651 -3.7651 3.2661 3.2661 3.6321 3.6321 4.4266 4.4266 5.6560 5.6560 5.9002 5.9002 7.1371 7.1371 7.8576 7.8576 8.7746 8.7746 9.6081 9.6081 11.4318 11.4318 11.6340 11.6340 14.8895 14.8895 15.8063 15.8063 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 0.2887-0.1471 ( 1814 PWs) bands (ev): -4.8853 -4.8853 -3.2544 -3.2544 3.1052 3.1052 3.7796 3.7796 4.2468 4.2468 4.8259 4.8259 5.7949 5.7949 6.5936 6.5936 8.2027 8.2027 8.5611 8.5611 9.8508 9.8508 10.3733 10.3733 11.2493 11.2493 14.2878 14.2878 15.8623 15.8623 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 0.2887-0.2943 ( 1823 PWs) bands (ev): -4.5839 -4.5839 -3.6786 -3.6786 3.0978 3.0978 3.7704 3.7704 4.1571 4.1571 5.1527 5.1527 5.8254 5.8254 6.6755 6.6755 8.4548 8.4548 8.7329 8.7329 9.3016 9.3016 10.4306 10.4306 11.0466 11.0466 14.1518 14.1518 16.0239 16.0239 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 0.4330-0.1471 ( 1819 PWs) bands (ev): -4.3260 -4.3260 -3.3470 -3.3470 2.8194 2.8194 3.8142 3.8142 4.0198 4.0198 5.3231 5.3231 6.0164 6.0164 6.4441 6.4441 7.3114 7.3114 7.7306 7.7306 8.7473 8.7473 10.4679 10.4679 11.6421 11.6421 14.2714 14.2714 15.3262 15.3262 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 0.4330-0.2943 ( 1821 PWs) bands (ev): -4.1488 -4.1488 -3.5265 -3.5265 2.6875 2.6875 3.6965 3.6965 3.9056 3.9056 5.4276 5.4276 6.0159 6.0159 6.5518 6.5518 7.2976 7.2976 7.8831 7.8831 9.2404 9.2404 10.7652 10.7652 11.0780 11.0780 14.1089 14.1089 15.1923 15.1923 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 0.3608-0.1471 ( 1813 PWs) bands (ev): -4.4987 -4.4987 -3.3352 -3.3352 3.2319 3.2319 3.7116 3.7116 4.1896 4.1896 4.9116 4.9116 5.6096 5.6096 6.5350 6.5350 7.5002 7.5002 7.9613 7.9613 9.3711 9.3711 10.2689 10.2689 11.5332 11.5332 14.7125 14.7125 16.4262 16.4262 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 0.0227 0.0227 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1250 0.3608-0.2943 ( 1814 PWs) bands (ev): -4.2457 -4.2457 -3.6298 -3.6298 3.0847 3.0847 3.5377 3.5377 4.1871 4.1871 5.1320 5.1320 5.7139 5.7139 6.6145 6.6145 7.7569 7.7569 8.1406 8.1406 8.8238 8.8238 10.5676 10.5676 11.4382 11.4382 14.7418 14.7418 16.1356 16.1356 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 0.5052-0.1471 ( 1821 PWs) bands (ev): -4.0039 -4.0039 -3.4602 -3.4602 2.7409 2.7409 3.7494 3.7494 4.3761 4.3761 5.3969 5.3969 5.6487 5.6487 6.4644 6.4644 6.8771 6.8771 7.1641 7.1641 8.7105 8.7105 10.4919 10.4919 11.5625 11.5625 14.7246 14.7246 16.0536 16.0536 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 0.5052-0.2943 ( 1817 PWs) bands (ev): -3.9299 -3.9299 -3.4958 -3.4958 2.6110 2.6110 3.6428 3.6428 4.2589 4.2589 5.3748 5.3748 5.6536 5.6536 6.4431 6.4431 6.9023 6.9023 7.4349 7.4349 8.5309 8.5309 11.1817 11.1817 11.7305 11.7305 14.6733 14.6733 15.6991 15.6991 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 10.2177 ev ! total energy = -106.89411036 Ry Harris-Foulkes estimate = -106.89411036 Ry estimated scf accuracy < 6.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -0.37465693 Ry hartree contribution = 16.30783018 Ry xc contribution = -36.64497927 Ry ewald contribution = -86.18227181 Ry smearing contrib. (-TS) = -0.00003253 Ry convergence has been achieved in 9 iterations Writing output data file PtSe2.save init_run : 0.62s CPU 0.67s WALL ( 1 calls) electrons : 13.87s CPU 14.30s WALL ( 1 calls) Called by init_run: wfcinit : 0.42s CPU 0.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 11.49s CPU 11.85s WALL ( 9 calls) sum_band : 2.01s CPU 2.05s WALL ( 9 calls) v_of_rho : 0.03s CPU 0.03s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.03s CPU 0.03s WALL ( 10 calls) newd : 0.34s CPU 0.34s WALL ( 10 calls) mix_rho : 0.01s CPU 0.02s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 760 calls) cegterg : 11.21s CPU 11.49s WALL ( 360 calls) Called by sum_band: sum_band:bec : 0.41s CPU 0.41s WALL ( 360 calls) addusdens : 0.24s CPU 0.26s WALL ( 9 calls) Called by *egterg: h_psi : 7.08s CPU 7.29s WALL ( 1349 calls) s_psi : 0.16s CPU 0.20s WALL ( 1349 calls) g_psi : 0.01s CPU 0.01s WALL ( 949 calls) cdiaghg : 3.62s CPU 3.61s WALL ( 1309 calls) cegterg:over : 0.23s CPU 0.28s WALL ( 949 calls) cegterg:upda : 0.18s CPU 0.19s WALL ( 949 calls) cegterg:last : 0.10s CPU 0.09s WALL ( 370 calls) cdiaghg:chol : 0.20s CPU 0.19s WALL ( 1309 calls) cdiaghg:inve : 0.08s CPU 0.07s WALL ( 1309 calls) cdiaghg:para : 0.20s CPU 0.24s WALL ( 2618 calls) Called by h_psi: h_psi:vloc : 6.55s CPU 6.77s WALL ( 1349 calls) h_psi:vnl : 0.52s CPU 0.51s WALL ( 1349 calls) add_vuspsi : 0.28s CPU 0.26s WALL ( 1349 calls) General routines calbec : 0.31s CPU 0.32s WALL ( 1709 calls) fft : 0.08s CPU 0.07s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 7.15s CPU 7.38s WALL ( 145700 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 2.92s CPU 3.08s WALL ( 146070 calls) PWSCF : 16.50s CPU 20.48s WALL This run was terminated on: 21: 7:49 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=