Program PWSCF v.5.4.0 starts on 11Apr2017 at 13:50:29 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 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 Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 band group 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 76 29 8 4316 995 152 Max 77 30 9 4323 1017 159 Sum 5541 2093 593 311017 72599 11067 bravais-lattice index = 14 lattice parameter (alat) = 12.6914 a.u. unit-cell volume = 2044.2244 (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 = 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)= 12.691400 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Ba read from file: /users/gautes/Pseudo/Ba.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 3006f3397849ee49953ff32be8e81b23 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 1251 points, 11 beta functions with: l(1) = 0 l(2) = 0 l(3) = 0 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 1 l(8) = 2 l(9) = 2 l(10) = 2 l(11) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1209 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 Ba 10.00 137.32700 Ba( 1.00) As 5.00 74.92160 As( 1.00) Pt 10.00 195.08400 Pt( 1.00) 12 Sym. Ops. (no inversion) found ( 9 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.5000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 120 deg rotation - cart. axis [-1,-1,-1] cryst. s( 5) = ( 0 0 1 ) ( 1 0 0 ) ( 0 1 0 ) cart. s( 5) = ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 -0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) isym = 6 120 deg rotation - cart. axis [-1,1,1] cryst. s( 6) = ( 0 0 -1 ) f =( 0.0000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.0000000 ) ( -0.0000000 0.0000000 1.0000000 ) ( -0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) isym = 7 120 deg rotation - cart. axis [1,1,-1] cryst. s( 7) = ( 0 0 -1 ) f =( 0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) cart. s( 7) = ( -0.0000000 1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -0.0000000 0.0000000 -1.0000000 ) ( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) isym = 8 120 deg rotation - cart. axis [1,-1,1] cryst. s( 8) = ( 0 0 1 ) f =( 0.5000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) cart. s( 8) = ( 0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -0.0000000 -1.0000000 ) ( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) isym = 9 120 deg rotation - cart. axis [1,1,1] cryst. s( 9) = ( 0 1 0 ) ( 0 0 1 ) ( 1 0 0 ) cart. s( 9) = ( 0.0000000 0.0000000 1.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) isym = 10 120 deg rotation - cart. axis [-1,1,-1] cryst. s(10) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 -1 ) ( 0.5000000 ) ( 1 0 0 ) ( 0.0000000 ) cart. s(10) = ( -0.0000000 -0.0000000 1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) isym = 11 120 deg rotation - cart. axis [1,-1,-1] cryst. s(11) = ( 0 -1 0 ) f =( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(11) = ( -0.0000000 0.0000000 -1.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.5000000 ) isym = 12 120 deg rotation - cart. axis [-1,-1,1] cryst. s(12) = ( 0 1 0 ) f =( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) ( -1 0 0 ) ( 0.5000000 ) cart. s(12) = ( 0.0000000 -0.0000000 -1.0000000 ) f =( 0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) double point group T (23) there are 7 classes and 3 irreducible representations the character table: E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 2.00 -2.00 0.00 1.00 -1.00 1.00 -1.00 G_6 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 G_7 2.00 -2.00 0.00 -0.50 0.50 -0.50 0.50 imaginary part E -E 3C2 4C3 -4C3 4C3' -4C3' -3C2 G_5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_6 0.00 0.00 0.00 0.87 -0.87 -0.87 0.87 G_7 0.00 0.00 0.00 -0.87 0.87 0.87 -0.87 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 3C2 -3C2 2 -2 3 -3 4 -4 180 deg rotation - cart. axis [0,0,1] 4C3 9 12 10 11 120 deg rotation - cart. axis [1,1,1] -4C3 -9 -12 -10 -11 120 deg rotation - cart. axis [1,1,1] E 4C3' 5 7 8 6 120 deg rotation - cart. axis [-1,-1,-1] -4C3' -5 -7 -8 -6 120 deg rotation - cart. axis [-1,-1,-1] E Cartesian axes number of k points= 11 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0156250 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0937500 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0468750 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1875000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0937500 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0468750 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1875000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0937500 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0156250 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0937500 Dense grid: 311017 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 72599 G-vectors FFT dimensions: ( 54, 54, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 260, 120) NL pseudopotentials 0.66 Mb ( 130, 332) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.03 Mb ( 4323) G-vector shells 0.01 Mb ( 1046) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 260, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.22 Mb ( 332, 2, 120) Arrays for rho mixing 1.98 Mb ( 16200, 8) Initial potential from superposition of free atoms starting charge 99.93024, renormalised to 100.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 7.6 secs per-process dynamical memory: 11.3 Mb Self-consistent Calculation iteration # 1 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 7.32E-04, avg # of iterations = 2.2 total cpu time spent up to now is 31.0 secs total energy = -594.11994186 Ry Harris-Foulkes estimate = -594.69019319 Ry estimated scf accuracy < 0.76967472 Ry iteration # 2 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 3.5 total cpu time spent up to now is 44.6 secs total energy = -594.16020725 Ry Harris-Foulkes estimate = -595.10184811 Ry estimated scf accuracy < 2.30286816 Ry iteration # 3 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.70E-04, avg # of iterations = 2.8 total cpu time spent up to now is 55.7 secs total energy = -594.52906372 Ry Harris-Foulkes estimate = -594.52992483 Ry estimated scf accuracy < 0.00556885 Ry iteration # 4 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 5.57E-06, avg # of iterations = 10.5 total cpu time spent up to now is 79.0 secs total energy = -594.54216001 Ry Harris-Foulkes estimate = -594.54380626 Ry estimated scf accuracy < 0.00518639 Ry iteration # 5 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.19E-06, avg # of iterations = 5.3 total cpu time spent up to now is 90.9 secs total energy = -594.54224770 Ry Harris-Foulkes estimate = -594.54258162 Ry estimated scf accuracy < 0.00074132 Ry iteration # 6 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.41E-07, avg # of iterations = 4.3 total cpu time spent up to now is 104.7 secs total energy = -594.54251429 Ry Harris-Foulkes estimate = -594.54257130 Ry estimated scf accuracy < 0.00019703 Ry iteration # 7 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.97E-07, avg # of iterations = 2.0 total cpu time spent up to now is 113.7 secs total energy = -594.54253033 Ry Harris-Foulkes estimate = -594.54253551 Ry estimated scf accuracy < 0.00001748 Ry iteration # 8 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-08, avg # of iterations = 3.2 total cpu time spent up to now is 126.4 secs total energy = -594.54253600 Ry Harris-Foulkes estimate = -594.54253628 Ry estimated scf accuracy < 0.00000074 Ry iteration # 9 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.37E-10, avg # of iterations = 3.0 total cpu time spent up to now is 138.7 secs total energy = -594.54253623 Ry Harris-Foulkes estimate = -594.54253626 Ry estimated scf accuracy < 0.00000012 Ry iteration # 10 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.17E-10, avg # of iterations = 3.0 total cpu time spent up to now is 150.2 secs total energy = -594.54253625 Ry Harris-Foulkes estimate = -594.54253626 Ry estimated scf accuracy < 0.00000002 Ry iteration # 11 ecut= 41.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.28E-11, avg # of iterations = 3.0 total cpu time spent up to now is 161.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 9045 PWs) bands (ev): -17.0545 -17.0545 -16.9714 -16.9714 -16.9714 -16.9714 -16.9714 -16.9714 -3.8489 -3.8489 -3.8381 -3.8381 -3.8381 -3.8381 -3.5793 -3.5793 -2.1405 -2.1405 -2.1405 -2.1405 -2.1123 -2.1123 -1.8134 -1.8134 -1.8134 -1.8134 -1.8031 -1.8031 -1.5642 -1.5642 -1.5642 -1.5642 -1.0755 -1.0755 -0.1619 -0.1619 -0.1536 -0.1536 -0.1536 -0.1536 4.9053 4.9053 4.9053 4.9053 5.0427 5.0427 5.6087 5.6087 5.6087 5.6087 6.0347 6.0347 6.3259 6.3259 6.3259 6.3259 6.8475 6.8475 6.9233 6.9233 6.9639 6.9639 6.9639 6.9639 7.5193 7.5193 7.5193 7.5193 7.7110 7.7110 7.7504 7.7504 7.7504 7.7504 8.1025 8.1025 8.1025 8.1025 8.2786 8.2786 8.2850 8.2850 8.3717 8.3717 8.3717 8.3717 8.7033 8.7033 9.0106 9.0106 9.1829 9.1829 9.1829 9.1829 9.8067 9.8067 9.8067 9.8067 10.7694 10.7694 10.7694 10.7694 10.9444 10.9444 12.0210 12.0210 12.1740 12.1740 12.4027 12.4027 12.4027 12.4027 13.3890 13.3890 13.3890 13.3890 13.4068 13.4068 14.6163 14.6166 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1872 0.1872 0.0000 0.0000 0.0000 0.0000 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 0.2500 ( 9038 PWs) bands (ev): -17.0450 -17.0450 -16.9928 -16.9928 -16.9686 -16.9686 -16.9620 -16.9620 -3.8816 -3.8610 -3.8461 -3.8292 -3.8010 -3.8000 -3.6302 -3.6263 -2.2454 -2.2097 -2.2095 -2.0326 -2.0164 -1.9851 -1.9488 -1.9120 -1.8693 -1.8372 -1.7363 -1.7337 -1.6511 -1.6496 -1.5721 -1.5661 -0.7933 -0.7821 -0.2504 -0.2255 -0.1837 -0.1508 -0.1451 -0.1218 4.7813 4.8464 4.9687 5.0385 5.1514 5.3219 5.4845 5.5577 5.6258 5.6730 5.9850 6.0343 6.0374 6.2602 6.3339 6.3604 6.6932 6.7558 6.8618 6.8779 6.9007 6.9388 6.9521 7.1905 7.3811 7.4278 7.4762 7.5574 7.6042 7.6532 7.6793 7.7529 7.8207 7.8715 8.0012 8.0597 8.0998 8.1772 8.1939 8.2317 8.2884 8.3193 8.3531 8.4239 8.5807 8.6846 8.7541 8.8702 8.9463 8.9973 9.1409 9.1693 9.2555 9.2656 9.4085 9.5545 9.8256 9.9455 10.7285 10.8787 10.8951 11.0307 11.1770 11.2456 11.8871 12.0011 12.0947 12.1319 12.3698 12.4470 12.5271 12.5340 13.2373 13.2511 13.3925 13.4242 13.5920 13.6203 13.8592 13.8710 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 0.9664 0.8966 0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.5000 ( 9074 PWs) bands (ev): -17.0209 -17.0209 -17.0209 -17.0209 -16.9632 -16.9632 -16.9632 -16.9632 -3.8837 -3.8837 -3.8356 -3.8356 -3.7273 -3.7273 -3.7246 -3.7246 -2.2558 -2.2558 -2.1703 -2.1703 -1.9887 -1.9887 -1.9153 -1.9153 -1.8288 -1.8288 -1.7685 -1.7685 -1.6313 -1.6313 -1.6023 -1.6023 -0.4333 -0.4333 -0.4137 -0.4137 -0.1845 -0.1845 -0.1372 -0.1372 4.8962 4.8962 4.9885 4.9885 5.3151 5.3151 5.4498 5.4498 5.7168 5.7168 5.9724 5.9724 6.1659 6.1659 6.1760 6.1760 6.6764 6.6764 6.7989 6.7989 6.8797 6.8797 7.0600 7.0600 7.4566 7.4566 7.5612 7.5612 7.5740 7.5740 7.6786 7.6786 7.6828 7.6828 8.1306 8.1306 8.1325 8.1325 8.2913 8.2913 8.3324 8.3324 8.4354 8.4354 8.7165 8.7165 8.7451 8.7451 9.0149 9.0149 9.0945 9.0945 9.2528 9.2528 9.2581 9.2581 10.3750 10.3750 10.5824 10.5824 11.3836 11.3836 11.4234 11.4234 11.6681 11.6681 11.7832 11.7832 12.6013 12.6013 12.6611 12.6611 13.3535 13.3535 13.3687 13.3687 13.6960 13.6960 13.7085 13.7085 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 0.2500 0.2500 ( 9068 PWs) bands (ev): -17.0368 -17.0368 -16.9978 -16.9978 -16.9718 -16.9717 -16.9619 -16.9619 -3.8839 -3.8618 -3.8353 -3.8199 -3.8081 -3.7923 -3.6765 -3.6647 -2.2906 -2.2494 -2.1814 -2.0661 -2.0213 -1.9648 -1.9462 -1.9374 -1.8592 -1.8297 -1.8079 -1.7186 -1.6840 -1.6128 -1.5602 -1.5349 -0.6328 -0.6139 -0.2612 -0.2484 -0.2132 -0.1622 -0.1512 -0.1140 4.8536 4.8988 5.0245 5.0535 5.2452 5.4652 5.4792 5.5305 5.6187 5.6623 5.9439 5.9621 5.9981 6.1572 6.2833 6.3393 6.6220 6.7063 6.7531 6.8189 6.8630 6.9682 7.0211 7.1296 7.2271 7.3636 7.4388 7.5185 7.5652 7.6647 7.7566 7.7690 7.8262 7.8863 7.9232 7.9589 8.0330 8.1714 8.1967 8.2672 8.3078 8.3343 8.3992 8.4543 8.6017 8.6513 8.7496 8.7772 8.8816 8.9841 9.1128 9.1227 9.3083 9.3666 9.5457 9.6610 9.9529 10.0001 10.8546 10.9667 11.0628 11.1100 11.2969 11.4302 11.8298 11.8735 12.1879 12.2348 12.3179 12.3759 12.8363 12.8408 13.0556 13.0940 13.3336 13.3746 13.4811 13.5573 13.9068 13.9450 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 0.9941 0.0429 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2500-0.5000 ( 9070 PWs) bands (ev): -17.0167 -17.0167 -17.0167 -17.0167 -16.9672 -16.9672 -16.9672 -16.9672 -3.8739 -3.8739 -3.8259 -3.8259 -3.7647 -3.7647 -3.7402 -3.7402 -2.2697 -2.2697 -2.1948 -2.1948 -1.9913 -1.9913 -1.9167 -1.9167 -1.8559 -1.8559 -1.7736 -1.7736 -1.6105 -1.6105 -1.5533 -1.5533 -0.3877 -0.3877 -0.3551 -0.3551 -0.2027 -0.2027 -0.1353 -0.1353 4.9962 4.9962 5.0824 5.0824 5.3533 5.3533 5.5114 5.5114 5.6645 5.6645 5.9363 5.9363 6.0426 6.0426 6.1910 6.1910 6.5810 6.5810 6.6896 6.6896 6.9442 6.9442 7.0526 7.0526 7.3134 7.3134 7.4837 7.4837 7.5539 7.5539 7.6667 7.6667 7.7572 7.7572 7.9861 7.9861 8.0919 8.0919 8.2246 8.2246 8.3969 8.3969 8.4785 8.4785 8.6130 8.6130 8.7235 8.7235 8.9271 8.9271 9.0589 9.0589 9.3597 9.3597 9.4478 9.4478 10.5978 10.5978 10.7412 10.7412 11.4594 11.4594 11.5082 11.5082 11.9370 11.9370 12.0820 12.0820 12.4155 12.4155 12.5138 12.5138 13.2602 13.2602 13.3342 13.3342 13.5814 13.5814 13.6126 13.6126 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 = 0.0000-0.5000-0.5000 ( 9076 PWs) bands (ev): -17.0117 -17.0117 -17.0117 -17.0117 -16.9721 -16.9721 -16.9721 -16.9721 -3.8376 -3.8376 -3.8376 -3.8376 -3.7814 -3.7814 -3.7814 -3.7814 -2.2463 -2.2463 -2.2463 -2.2463 -1.9801 -1.9801 -1.9801 -1.9801 -1.8090 -1.8090 -1.8090 -1.8090 -1.5518 -1.5518 -1.5518 -1.5518 -0.3050 -0.3050 -0.3050 -0.3050 -0.1887 -0.1887 -0.1887 -0.1887 5.0941 5.0941 5.0941 5.0941 5.5028 5.5028 5.5028 5.5028 5.8059 5.8059 5.8059 5.8059 6.0564 6.0564 6.0564 6.0564 6.5179 6.5179 6.5179 6.5179 7.0612 7.0612 7.0612 7.0612 7.2550 7.2550 7.2550 7.2550 7.6107 7.6107 7.6107 7.6107 7.8275 7.8275 7.8275 7.8275 8.0866 8.0866 8.0866 8.0866 8.4137 8.4137 8.4137 8.4137 8.6771 8.6771 8.6771 8.6771 9.0401 9.0401 9.0401 9.0401 9.5059 9.5059 9.5059 9.5059 10.7073 10.7073 10.7073 10.7073 11.7229 11.7229 11.7229 11.7229 12.2070 12.2070 12.2070 12.2070 12.4401 12.4401 12.4401 12.4401 13.1587 13.1587 13.1587 13.1587 13.7225 13.7225 13.7225 13.7225 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 0.2500 0.2500 ( 9096 PWs) bands (ev): -17.0294 -17.0294 -16.9988 -16.9988 -16.9755 -16.9754 -16.9643 -16.9643 -3.8824 -3.8637 -3.8309 -3.8160 -3.8125 -3.7931 -3.7078 -3.7018 -2.3262 -2.2294 -2.1731 -2.1704 -2.0186 -1.9916 -1.9525 -1.9005 -1.8773 -1.8445 -1.7728 -1.7287 -1.6508 -1.5917 -1.5492 -1.5287 -0.5109 -0.5064 -0.2739 -0.2533 -0.2090 -0.1586 -0.1474 -0.1289 4.9468 4.9705 5.0918 5.1165 5.3012 5.4465 5.5613 5.5788 5.5865 5.6456 5.8456 5.9426 5.9818 6.1155 6.2402 6.3202 6.5289 6.7104 6.7137 6.7519 6.8745 6.9015 6.9969 7.0332 7.2165 7.2586 7.3031 7.5517 7.5636 7.6035 7.6781 7.7803 7.8211 7.8926 7.9013 7.9594 8.0425 8.0541 8.1140 8.1674 8.2736 8.3466 8.4006 8.4344 8.6068 8.6200 8.6265 8.6795 8.8977 8.9330 9.2064 9.3298 9.5828 9.7206 9.7450 9.8862 10.0428 10.0848 10.6432 10.6467 11.1184 11.3695 11.3839 11.5169 11.7301 11.7990 12.2584 12.2680 12.3678 12.4258 12.8495 12.8873 13.0156 13.0372 13.3671 13.3689 13.5211 13.5352 13.8460 13.9088 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 0.2500-0.5000 ( 9050 PWs) bands (ev): -17.0120 -17.0120 -17.0120 -17.0120 -16.9718 -16.9718 -16.9718 -16.9718 -3.8702 -3.8702 -3.8269 -3.8269 -3.7824 -3.7824 -3.7577 -3.7577 -2.2979 -2.2979 -2.1732 -2.1732 -2.0603 -2.0603 -1.9449 -1.9449 -1.8246 -1.8246 -1.7212 -1.7212 -1.6174 -1.6174 -1.5302 -1.5302 -0.3405 -0.3405 -0.3088 -0.3088 -0.2039 -0.2039 -0.1402 -0.1402 5.0806 5.0806 5.1530 5.1530 5.3832 5.3832 5.6004 5.6004 5.6376 5.6376 5.8828 5.8828 5.9957 5.9957 6.1908 6.1908 6.5290 6.5290 6.6794 6.6794 6.8644 6.8644 7.0496 7.0496 7.2501 7.2501 7.3406 7.3406 7.4452 7.4452 7.6350 7.6350 7.8335 7.8335 7.9246 7.9246 8.0646 8.0646 8.1596 8.1596 8.2675 8.2675 8.3915 8.3915 8.4944 8.4944 8.5940 8.5940 9.2177 9.2177 9.3474 9.3474 9.6491 9.6491 9.7880 9.7880 10.5161 10.5161 10.6697 10.6697 11.1839 11.1839 11.3863 11.3863 11.9431 11.9431 12.0860 12.0860 12.5547 12.5547 12.6416 12.6416 13.2423 13.2423 13.2945 13.2945 13.5634 13.5634 13.6246 13.6246 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 = 0.2500-0.5000-0.5000 ( 9064 PWs) bands (ev): -17.0059 -17.0059 -17.0058 -17.0058 -16.9778 -16.9778 -16.9778 -16.9778 -3.8517 -3.8517 -3.8378 -3.8378 -3.7998 -3.7998 -3.7806 -3.7806 -2.2972 -2.2972 -2.2010 -2.2010 -2.0756 -2.0756 -2.0006 -2.0006 -1.7719 -1.7719 -1.7103 -1.7103 -1.5725 -1.5725 -1.5414 -1.5414 -0.2841 -0.2841 -0.2615 -0.2615 -0.1921 -0.1921 -0.1723 -0.1723 5.2171 5.2171 5.2183 5.2183 5.4874 5.4874 5.5204 5.5204 5.7306 5.7306 5.8288 5.8288 5.9692 5.9692 6.1123 6.1123 6.5209 6.5209 6.5439 6.5439 6.9152 6.9152 7.0511 7.0511 7.1686 7.1686 7.2042 7.2042 7.4080 7.4080 7.4426 7.4426 7.8208 7.8208 7.9404 7.9404 7.9922 7.9922 8.0762 8.0762 8.2431 8.2431 8.3647 8.3647 8.4173 8.4173 8.5878 8.5878 9.5153 9.5153 9.6343 9.6343 9.8786 9.8786 9.9090 9.9090 10.5427 10.5427 10.5817 10.5817 11.1186 11.1186 11.2716 11.2716 11.9825 11.9825 12.0690 12.0690 12.5423 12.5423 12.5766 12.5766 13.2216 13.2216 13.2524 13.2524 13.6971 13.6972 13.7528 13.7528 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 =-0.5000-0.5000-0.5000 ( 9104 PWs) bands (ev): -16.9918 -16.9918 -16.9918 -16.9918 -16.9918 -16.9918 -16.9917 -16.9917 -3.8374 -3.8374 -3.8374 -3.8374 -3.8374 -3.8374 -3.7903 -3.7903 -2.3218 -2.3218 -2.1216 -2.1216 -2.1216 -2.1216 -2.1216 -2.1216 -1.6412 -1.6412 -1.6412 -1.6412 -1.6412 -1.6412 -1.5512 -1.5512 -0.2243 -0.2243 -0.2243 -0.2243 -0.2243 -0.2243 -0.1655 -0.1655 5.4293 5.4293 5.4293 5.4293 5.4293 5.4293 5.5001 5.5001 5.6099 5.6099 5.9530 5.9530 5.9530 5.9530 5.9530 5.9530 6.6705 6.6705 6.6705 6.6705 6.6705 6.6705 6.9248 6.9248 7.0902 7.0902 7.1984 7.1984 7.1984 7.1984 7.1984 7.1984 7.8406 7.8406 7.9554 7.9554 7.9554 7.9554 7.9554 7.9554 8.3011 8.3011 8.3011 8.3011 8.3011 8.3011 8.5786 8.5786 10.1510 10.1510 10.1510 10.1510 10.1510 10.1510 10.5397 10.5397 10.5453 10.5453 10.5893 10.5893 10.5893 10.5893 10.5893 10.5893 11.9099 11.9099 12.0325 12.0325 12.0325 12.0325 12.0325 12.0325 13.5654 13.5654 13.6608 13.6608 13.6608 13.6609 13.6609 13.6609 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5000 0.2500 ( 9070 PWs) bands (ev): -17.0167 -17.0167 -17.0167 -17.0167 -16.9673 -16.9673 -16.9672 -16.9672 -3.8740 -3.8740 -3.8256 -3.8256 -3.7638 -3.7638 -3.7413 -3.7413 -2.2893 -2.2893 -2.1373 -2.1373 -2.0550 -2.0550 -1.8996 -1.8996 -1.8562 -1.8562 -1.7366 -1.7366 -1.6622 -1.6622 -1.5321 -1.5321 -0.3870 -0.3870 -0.3434 -0.3434 -0.2071 -0.2071 -0.1400 -0.1400 4.9671 4.9671 5.0473 5.0473 5.3626 5.3626 5.5698 5.5698 5.6775 5.6775 5.9248 5.9248 6.0555 6.0555 6.1764 6.1764 6.5753 6.5753 6.7265 6.7265 6.9166 6.9166 7.0702 7.0702 7.3237 7.3237 7.4172 7.4172 7.5491 7.5491 7.6879 7.6879 7.8143 7.8143 7.9338 7.9338 8.1323 8.1323 8.2625 8.2625 8.3692 8.3692 8.4242 8.4242 8.5741 8.5741 8.7288 8.7288 8.9777 8.9777 9.0291 9.0291 9.4546 9.4546 9.4965 9.4965 10.4879 10.4879 10.6526 10.6526 11.3661 11.3661 11.5581 11.5581 11.8414 11.8414 11.9900 11.9900 12.6854 12.6854 12.7232 12.7232 13.1195 13.1195 13.1554 13.1554 13.7477 13.7477 13.8520 13.8520 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 the Fermi energy is 10.9245 ev ! total energy = -594.54253625 Ry Harris-Foulkes estimate = -594.54253625 Ry estimated scf accuracy < 1.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 5.53347942 Ry hartree contribution = 66.24301120 Ry xc contribution = -222.72131622 Ry ewald contribution = -443.59761022 Ry smearing contrib. (-TS) = -0.00010043 Ry convergence has been achieved in 11 iterations Writing output data file BaAsPt.save init_run : 8.41s CPU 4.87s WALL ( 1 calls) electrons : 213.72s CPU 154.17s WALL ( 1 calls) Called by init_run: wfcinit : 6.43s CPU 3.70s WALL ( 1 calls) potinit : 0.30s CPU 0.16s WALL ( 1 calls) Called by electrons: c_bands : 167.87s CPU 129.14s WALL ( 12 calls) sum_band : 37.35s CPU 20.10s WALL ( 12 calls) v_of_rho : 0.57s CPU 0.30s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.51s CPU 0.27s WALL ( 12 calls) newd : 7.67s CPU 4.50s WALL ( 12 calls) mix_rho : 0.44s CPU 0.23s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.22s CPU 0.13s WALL ( 275 calls) cegterg : 164.76s CPU 127.53s WALL ( 132 calls) Called by sum_band: sum_band:bec : 4.59s CPU 2.32s WALL ( 132 calls) addusdens : 3.64s CPU 2.45s WALL ( 12 calls) Called by *egterg: h_psi : 113.30s CPU 78.61s WALL ( 676 calls) s_psi : 5.11s CPU 3.72s WALL ( 676 calls) g_psi : 0.05s CPU 0.05s WALL ( 533 calls) cdiaghg : 41.30s CPU 39.42s WALL ( 654 calls) cegterg:over : 3.76s CPU 3.71s WALL ( 533 calls) cegterg:upda : 2.83s CPU 2.24s WALL ( 533 calls) cegterg:last : 0.92s CPU 0.92s WALL ( 143 calls) cdiaghg:chol : 1.15s CPU 1.19s WALL ( 654 calls) cdiaghg:inve : 0.96s CPU 0.92s WALL ( 654 calls) cdiaghg:para : 2.90s CPU 2.79s WALL ( 1308 calls) Called by h_psi: h_psi:vloc : 101.65s CPU 70.25s WALL ( 676 calls) h_psi:vnl : 11.48s CPU 8.27s WALL ( 676 calls) add_vuspsi : 6.30s CPU 4.44s WALL ( 676 calls) General routines calbec : 8.03s CPU 5.30s WALL ( 808 calls) fft : 1.75s CPU 0.93s WALL ( 366 calls) ffts : 0.19s CPU 0.08s WALL ( 96 calls) fftw : 121.98s CPU 80.48s WALL ( 216732 calls) interpolate : 0.53s CPU 0.27s WALL ( 96 calls) Parallel routines fft_scatter : 94.98s CPU 65.11s WALL ( 217194 calls) PWSCF : 3m51.07s CPU 2m48.65s WALL This run was terminated on: 13:53:17 11Apr2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=