Program PWSCF v.5.4.0 starts on 12Feb2017 at 4: 0: 3 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 52 38 11 1495 947 143 Max 53 39 12 1498 958 147 Sum 1891 1393 397 53881 34327 5209 bravais-lattice index = 14 lattice parameter (alat) = 7.9304 a.u. unit-cell volume = 352.6767 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 3 number of electrons = 26.00 number of Kohn-Sham states= 34 kinetic-energy cutoff = 80.0000 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)= 7.930439 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= 0.500000 celldm(5)= 0.500000 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) = ( 0.500000 0.288675 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.577350 -0.408248 ) b(2) = ( 0.000000 1.154701 -0.408248 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1207 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 Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 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 Ge 4.00 72.64000 Ge( 1.00) Ti 12.00 47.86700 Ti( 1.00) Pt 10.00 195.08400 Pt( 1.00) 6 Sym. Ops. (no 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 = 2 120 deg rotation - cryst. axis [0,0,1] cryst. s( 2) = ( -1 1 0 ) ( -1 0 0 ) ( -1 0 1 ) cart. s( 2) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 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 -1 1 ) cart. s( 3) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( -1 0 0 ) ( -1 1 0 ) ( -1 0 1 ) cart. s( 4) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( 0 1 0 ) ( 1 0 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 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 1 -1 0 ) ( 0 -1 0 ) ( 0 -1 1 ) cart. s( 6) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group C_3v (3m) there are 6 classes and 3 irreducible representations the character table: E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 1.00 -1.00 -1.00 1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3s_v -3s_v G_4 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 G_6 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 2 3 120 deg rotation - cryst. axis [0,0,1] -2C3 -2 -3 120 deg rotation - cryst. axis [0,0,1] E 3s_v 4 5 -6 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 6 -4 -5 inv. 180 deg rotation - cryst. axis [1,1,0] Cartesian axes number of k points= 44 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1749636), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.3499271), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.5248907), wk = 0.0058309 k( 5) = ( 0.0000000 0.1649572 -0.0583212), wk = 0.0174927 k( 6) = ( 0.0000000 0.1649572 0.1166424), wk = 0.0174927 k( 7) = ( 0.0000000 0.1649572 0.2916059), wk = 0.0174927 k( 8) = ( 0.0000000 0.1649572 0.4665695), wk = 0.0174927 k( 9) = ( 0.0000000 0.1649572 -0.5832118), wk = 0.0174927 k( 10) = ( 0.0000000 0.1649572 -0.4082483), wk = 0.0174927 k( 11) = ( 0.0000000 0.1649572 -0.2332847), wk = 0.0174927 k( 12) = ( 0.0000000 0.3299144 -0.1166424), wk = 0.0174927 k( 13) = ( 0.0000000 0.3299144 0.0583212), wk = 0.0174927 k( 14) = ( 0.0000000 0.3299144 0.2332847), wk = 0.0174927 k( 15) = ( 0.0000000 0.3299144 0.4082483), wk = 0.0174927 k( 16) = ( 0.0000000 0.3299144 -0.6415330), wk = 0.0174927 k( 17) = ( 0.0000000 0.3299144 -0.4665695), wk = 0.0174927 k( 18) = ( 0.0000000 0.3299144 -0.2916059), wk = 0.0174927 k( 19) = ( 0.0000000 0.4948717 -0.1749636), wk = 0.0174927 k( 20) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0174927 k( 21) = ( 0.0000000 0.4948717 0.1749636), wk = 0.0174927 k( 22) = ( 0.0000000 0.4948717 0.3499271), wk = 0.0174927 k( 23) = ( 0.0000000 0.4948717 -0.6998542), wk = 0.0174927 k( 24) = ( 0.0000000 0.4948717 -0.5248907), wk = 0.0174927 k( 25) = ( 0.0000000 0.4948717 -0.3499271), wk = 0.0174927 k( 26) = ( 0.1428571 0.2474358 -0.1749636), wk = 0.0349854 k( 27) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0174927 k( 28) = ( 0.1428571 0.2474358 0.3499271), wk = 0.0349854 k( 29) = ( 0.1428571 0.2474358 -0.6998542), wk = 0.0349854 k( 30) = ( 0.1428571 0.4123930 -0.2332847), wk = 0.0349854 k( 31) = ( 0.1428571 0.4123930 -0.0583212), wk = 0.0349854 k( 32) = ( 0.1428571 0.4123930 0.1166424), wk = 0.0349854 k( 33) = ( 0.1428571 0.4123930 0.2916059), wk = 0.0349854 k( 34) = ( 0.1428571 0.4123930 -0.7581754), wk = 0.0349854 k( 35) = ( 0.1428571 0.4123930 -0.5832118), wk = 0.0349854 k( 36) = ( 0.1428571 0.4123930 -0.4082483), wk = 0.0349854 k( 37) = ( 0.1428571 -0.5773503 0.1166424), wk = 0.0349854 k( 38) = ( 0.1428571 -0.5773503 0.4665695), wk = 0.0349854 k( 39) = ( 0.1428571 -0.5773503 0.6415330), wk = 0.0349854 k( 40) = ( 0.1428571 -0.5773503 -0.4082483), wk = 0.0174927 k( 41) = ( 0.2857143 -0.6598289 0.0583212), wk = 0.0349854 k( 42) = ( 0.2857143 -0.6598289 0.2332847), wk = 0.0349854 k( 43) = ( 0.2857143 -0.6598289 0.4082483), wk = 0.0174927 k( 44) = ( 0.2857143 -0.6598289 -0.2916059), wk = 0.0349854 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0029155 k( 2) = ( 0.0000000 0.0000000 0.1428571), wk = 0.0058309 k( 3) = ( 0.0000000 0.0000000 0.2857143), wk = 0.0058309 k( 4) = ( 0.0000000 0.0000000 0.4285714), wk = 0.0058309 k( 5) = ( 0.0000000 0.1428571 0.0000000), wk = 0.0174927 k( 6) = ( 0.0000000 0.1428571 0.1428571), wk = 0.0174927 k( 7) = ( 0.0000000 0.1428571 0.2857143), wk = 0.0174927 k( 8) = ( 0.0000000 0.1428571 0.4285714), wk = 0.0174927 k( 9) = ( 0.0000000 0.1428571 -0.4285714), wk = 0.0174927 k( 10) = ( 0.0000000 0.1428571 -0.2857143), wk = 0.0174927 k( 11) = ( 0.0000000 0.1428571 -0.1428571), wk = 0.0174927 k( 12) = ( 0.0000000 0.2857143 0.0000000), wk = 0.0174927 k( 13) = ( 0.0000000 0.2857143 0.1428571), wk = 0.0174927 k( 14) = ( 0.0000000 0.2857143 0.2857143), wk = 0.0174927 k( 15) = ( 0.0000000 0.2857143 0.4285714), wk = 0.0174927 k( 16) = ( 0.0000000 0.2857143 -0.4285714), wk = 0.0174927 k( 17) = ( 0.0000000 0.2857143 -0.2857143), wk = 0.0174927 k( 18) = ( 0.0000000 0.2857143 -0.1428571), wk = 0.0174927 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0174927 k( 20) = ( 0.0000000 0.4285714 0.1428571), wk = 0.0174927 k( 21) = ( 0.0000000 0.4285714 0.2857143), wk = 0.0174927 k( 22) = ( 0.0000000 0.4285714 0.4285714), wk = 0.0174927 k( 23) = ( 0.0000000 0.4285714 -0.4285714), wk = 0.0174927 k( 24) = ( 0.0000000 0.4285714 -0.2857143), wk = 0.0174927 k( 25) = ( 0.0000000 0.4285714 -0.1428571), wk = 0.0174927 k( 26) = ( 0.1428571 0.2857143 0.0000000), wk = 0.0349854 k( 27) = ( 0.1428571 0.2857143 0.1428571), wk = 0.0174927 k( 28) = ( 0.1428571 0.2857143 0.4285714), wk = 0.0349854 k( 29) = ( 0.1428571 0.2857143 -0.4285714), wk = 0.0349854 k( 30) = ( 0.1428571 0.4285714 0.0000000), wk = 0.0349854 k( 31) = ( 0.1428571 0.4285714 0.1428571), wk = 0.0349854 k( 32) = ( 0.1428571 0.4285714 0.2857143), wk = 0.0349854 k( 33) = ( 0.1428571 0.4285714 0.4285714), wk = 0.0349854 k( 34) = ( 0.1428571 0.4285714 -0.4285714), wk = 0.0349854 k( 35) = ( 0.1428571 0.4285714 -0.2857143), wk = 0.0349854 k( 36) = ( 0.1428571 0.4285714 -0.1428571), wk = 0.0349854 k( 37) = ( 0.1428571 -0.4285714 -0.0000000), wk = 0.0349854 k( 38) = ( 0.1428571 -0.4285714 0.2857143), wk = 0.0349854 k( 39) = ( 0.1428571 -0.4285714 0.4285714), wk = 0.0349854 k( 40) = ( 0.1428571 -0.4285714 -0.4285714), wk = 0.0174927 k( 41) = ( 0.2857143 -0.4285714 -0.0000000), wk = 0.0349854 k( 42) = ( 0.2857143 -0.4285714 0.1428571), wk = 0.0349854 k( 43) = ( 0.2857143 -0.4285714 0.2857143), wk = 0.0174927 k( 44) = ( 0.2857143 -0.4285714 -0.2857143), wk = 0.0349854 Dense grid: 53881 G-vectors FFT dimensions: ( 54, 54, 54) Smooth grid: 34327 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.13 Mb ( 252, 34) NL pseudopotentials 0.16 Mb ( 126, 82) Each V/rho on FFT grid 0.09 Mb ( 5832) Each G-vector array 0.01 Mb ( 1496) G-vector shells 0.00 Mb ( 414) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.52 Mb ( 252, 136) Each subspace H/S matrix 0.02 Mb ( 34, 34) Each matrix 0.09 Mb ( 82, 2, 34) Arrays for rho mixing 0.71 Mb ( 5832, 8) Initial potential from superposition of free atoms starting charge 25.88719, renormalised to 26.00000 Starting wfc are 26 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 3.3 secs per-process dynamical memory: 3.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 7.1 total cpu time spent up to now is 12.6 secs total energy = -192.37993893 Ry Harris-Foulkes estimate = -192.56423509 Ry estimated scf accuracy < 0.28393137 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 4.7 total cpu time spent up to now is 19.5 secs total energy = -192.43271118 Ry Harris-Foulkes estimate = -192.64408360 Ry estimated scf accuracy < 0.44378618 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-03, avg # of iterations = 2.4 total cpu time spent up to now is 24.1 secs total energy = -192.50740030 Ry Harris-Foulkes estimate = -192.53866836 Ry estimated scf accuracy < 0.09037821 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.48E-04, avg # of iterations = 3.4 total cpu time spent up to now is 28.6 secs total energy = -192.52692930 Ry Harris-Foulkes estimate = -192.53064968 Ry estimated scf accuracy < 0.01480083 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.69E-05, avg # of iterations = 2.9 total cpu time spent up to now is 32.8 secs total energy = -192.52838003 Ry Harris-Foulkes estimate = -192.52868549 Ry estimated scf accuracy < 0.00104380 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.01E-06, avg # of iterations = 5.4 total cpu time spent up to now is 39.6 secs total energy = -192.52890156 Ry Harris-Foulkes estimate = -192.52892790 Ry estimated scf accuracy < 0.00012026 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-07, avg # of iterations = 1.6 total cpu time spent up to now is 43.4 secs total energy = -192.52890305 Ry Harris-Foulkes estimate = -192.52890975 Ry estimated scf accuracy < 0.00001972 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.59E-08, avg # of iterations = 4.5 total cpu time spent up to now is 48.5 secs total energy = -192.52890956 Ry Harris-Foulkes estimate = -192.52891052 Ry estimated scf accuracy < 0.00000472 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-08, avg # of iterations = 1.8 total cpu time spent up to now is 52.4 secs total energy = -192.52890969 Ry Harris-Foulkes estimate = -192.52890992 Ry estimated scf accuracy < 0.00000078 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.01E-09, avg # of iterations = 4.3 total cpu time spent up to now is 57.4 secs total energy = -192.52890991 Ry Harris-Foulkes estimate = -192.52890992 Ry estimated scf accuracy < 0.00000005 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.78E-10, avg # of iterations = 3.6 total cpu time spent up to now is 62.4 secs total energy = -192.52890991 Ry Harris-Foulkes estimate = -192.52890992 Ry estimated scf accuracy < 0.00000003 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.30E-10, avg # of iterations = 3.6 total cpu time spent up to now is 67.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4279 PWs) bands (ev): -44.8739 -44.8739 -21.5731 -21.5731 -20.9174 -20.9174 -20.9174 -20.9174 1.3724 1.3724 6.9066 6.9066 6.9066 6.9066 7.6189 7.6189 8.2875 8.2875 8.2875 8.2875 11.7217 11.7217 12.2386 12.2386 12.2386 12.2386 14.0427 14.0427 14.0427 14.0427 14.7579 14.7579 16.1998 16.2001 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1750 ( 4270 PWs) bands (ev): -44.8737 -44.8737 -21.5734 -21.5734 -20.9194 -20.9194 -20.9173 -20.9172 1.6103 1.6103 6.7835 6.8685 6.8685 7.0025 7.5528 7.5528 8.1964 8.3296 8.3296 8.5534 11.1521 11.1521 11.8910 11.8910 12.1428 12.1696 13.8739 13.9876 13.9876 14.0699 14.5994 14.5994 16.4110 16.4112 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3499 ( 4251 PWs) bands (ev): -44.8731 -44.8731 -21.5741 -21.5741 -20.9237 -20.9237 -20.9168 -20.9167 2.2298 2.2298 6.7395 6.7675 6.7675 6.9878 7.4818 7.4818 8.3006 8.3006 8.3392 8.7886 9.7821 9.7821 11.7163 11.7163 11.9270 12.0139 13.7921 13.9310 13.9310 14.0183 14.4411 14.4411 16.0296 16.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.5249 ( 4257 PWs) bands (ev): -44.8726 -44.8726 -21.5747 -21.5747 -20.9271 -20.9271 -20.9164 -20.9164 2.8679 2.8679 6.6442 6.6442 6.7951 6.8999 7.5295 7.5295 7.9434 7.9434 8.5916 8.7971 9.0106 9.0106 11.6963 11.6963 11.8123 11.8692 13.8634 13.9043 13.9043 13.9636 14.0701 14.0701 15.3304 15.3304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0583 ( 4270 PWs) bands (ev): -44.8737 -44.8737 -21.5734 -21.5734 -20.9194 -20.9194 -20.9173 -20.9172 1.6103 1.6103 6.7835 6.8685 6.8685 7.0025 7.5528 7.5528 8.1964 8.3296 8.3296 8.5534 11.1521 11.1521 11.8910 11.8910 12.1428 12.1696 13.8739 13.9876 13.9876 14.0699 14.5994 14.5994 16.4106 16.4110 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1166 ( 4256 PWs) bands (ev): -44.8736 -44.8736 -21.5735 -21.5735 -20.9193 -20.9193 -20.9179 -20.9179 1.6877 1.6877 6.6702 6.6702 7.0382 7.0382 7.5927 7.5927 8.2586 8.2586 8.4809 8.4809 11.2368 11.2368 11.7523 11.7523 11.9683 11.9683 13.8276 13.8276 14.0224 14.0224 14.5466 14.5466 16.1216 16.1216 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.2916 ( 4245 PWs) bands (ev): -44.8732 -44.8730 -21.5746 -21.5736 -20.9229 -20.9223 -20.9179 -20.9176 2.1709 2.1776 6.4874 6.5156 7.0154 7.1440 7.5890 7.6117 8.3131 8.3380 8.4287 8.7302 10.2381 10.2928 11.4540 11.5318 11.7178 11.7901 13.6594 13.7420 13.9182 13.9370 14.6126 14.6648 15.5881 15.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4666 ( 4259 PWs) bands (ev): -44.8727 -44.8724 -21.5757 -21.5737 -20.9266 -20.9255 -20.9177 -20.9174 2.7985 2.8189 6.4757 6.5328 6.9678 7.0756 7.5911 7.6292 8.0477 8.2016 8.6272 8.8216 9.1995 9.2759 11.3271 11.4037 11.6122 11.6621 13.6728 13.7370 13.7796 13.8079 14.3096 14.3874 15.1929 15.3703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.5832 ( 4273 PWs) bands (ev): -44.8726 -44.8723 -21.5762 -21.5736 -20.9277 -20.9266 -20.9176 -20.9174 3.0312 3.0603 6.6183 6.6777 6.8923 6.9334 7.5901 7.5943 7.7623 8.0003 8.7955 8.8445 8.8778 9.0903 11.2557 11.2886 11.6271 11.6665 13.6128 13.6345 13.9441 13.9618 14.0134 14.0522 15.2078 15.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.4082 ( 4257 PWs) bands (ev): -44.8729 -44.8726 -21.5755 -21.5735 -20.9255 -20.9248 -20.9175 -20.9175 2.5979 2.6167 6.5994 6.6503 6.8258 7.0275 7.4887 7.6053 8.1563 8.2050 8.5713 8.8605 9.5089 9.5654 11.1686 11.1748 11.7352 11.8167 13.5847 13.6387 14.0000 14.1175 14.4991 14.5883 15.2980 15.4118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.2333 ( 4273 PWs) bands (ev): -44.8734 -44.8732 -21.5743 -21.5734 -20.9218 -20.9215 -20.9175 -20.9174 1.9717 1.9779 6.6572 6.7702 6.8155 7.0614 7.4819 7.5981 8.2651 8.3526 8.3694 8.7097 10.5022 10.6241 11.3411 11.4356 11.9674 12.0278 13.7367 13.8487 13.9678 14.0945 14.7115 14.7801 15.7728 15.7831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.1166 ( 4251 PWs) bands (ev): -44.8731 -44.8731 -21.5741 -21.5741 -20.9237 -20.9237 -20.9168 -20.9167 2.2298 2.2298 6.7395 6.7675 6.7675 6.9878 7.4818 7.4818 8.3006 8.3006 8.3392 8.7886 9.7821 9.7821 11.7163 11.7163 11.9270 12.0139 13.7921 13.9310 13.9310 14.0183 14.4411 14.4411 16.0296 16.0296 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.0583 ( 4245 PWs) bands (ev): -44.8732 -44.8730 -21.5746 -21.5736 -20.9229 -20.9223 -20.9179 -20.9176 2.1709 2.1776 6.4874 6.5156 7.0154 7.1440 7.5890 7.6117 8.3131 8.3380 8.4287 8.7302 10.2381 10.2928 11.4540 11.5318 11.7178 11.7901 13.6594 13.7420 13.9182 13.9370 14.6126 14.6648 15.5881 15.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.2333 ( 4248 PWs) bands (ev): -44.8728 -44.8728 -21.5745 -21.5745 -20.9235 -20.9235 -20.9188 -20.9188 2.4741 2.4741 6.2440 6.2440 7.2441 7.2441 7.7738 7.7738 8.3153 8.3153 8.7069 8.7069 10.2137 10.2137 11.2222 11.2222 11.5208 11.5208 13.4437 13.4437 13.7190 13.7190 14.4426 14.4426 15.1902 15.1902 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4082 ( 4246 PWs) bands (ev): -44.8725 -44.8722 -21.5760 -21.5739 -20.9265 -20.9246 -20.9199 -20.9187 2.9285 2.9493 6.2527 6.3007 7.2253 7.3272 7.7530 7.8914 8.1871 8.4007 8.7986 8.8284 9.4760 9.5066 10.8568 11.0425 11.3279 11.3401 13.4039 13.4317 13.5797 13.6178 14.4322 14.4728 14.4864 14.6339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.6415 ( 4260 PWs) bands (ev): -44.8724 -44.8719 -21.5770 -21.5733 -20.9279 -20.9249 -20.9206 -20.9189 3.1862 3.2291 6.5489 6.7101 7.1611 7.1971 7.6484 7.7609 7.8160 8.1769 8.6707 9.0132 9.1945 9.2678 10.4250 10.6327 11.3006 11.3741 13.4258 13.5023 13.9101 13.9321 13.9684 14.1217 14.4428 14.5171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.4666 ( 4251 PWs) bands (ev): -44.8726 -44.8721 -21.5768 -21.5731 -20.9271 -20.9250 -20.9194 -20.9187 3.0319 3.0732 6.7189 6.7682 6.9120 6.9984 7.5778 7.5822 7.8374 8.1212 8.7645 8.9622 9.3492 9.5970 10.4188 10.4667 11.4491 11.5493 13.4033 13.4397 14.0783 14.1562 14.3020 14.4382 14.4828 14.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.2916 ( 4257 PWs) bands (ev): -44.8729 -44.8726 -21.5755 -21.5735 -20.9255 -20.9248 -20.9175 -20.9175 2.5979 2.6167 6.5994 6.6503 6.8258 7.0275 7.4887 7.6053 8.1563 8.2050 8.5713 8.8605 9.5089 9.5654 11.1686 11.1748 11.7352 11.8167 13.5847 13.6387 14.0000 14.1175 14.4991 14.5883 15.2980 15.4118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.1750 ( 4257 PWs) bands (ev): -44.8726 -44.8726 -21.5747 -21.5747 -20.9271 -20.9271 -20.9164 -20.9164 2.8679 2.8679 6.6442 6.6442 6.7951 6.8999 7.5295 7.5295 7.9434 7.9434 8.5916 8.7971 9.0106 9.0106 11.6963 11.6963 11.8123 11.8692 13.8634 13.9043 13.9043 13.9636 14.0701 14.0701 15.3304 15.3304 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 4259 PWs) bands (ev): -44.8727 -44.8724 -21.5757 -21.5737 -20.9266 -20.9255 -20.9177 -20.9174 2.7985 2.8189 6.4757 6.5328 6.9678 7.0756 7.5911 7.6292 8.0477 8.2016 8.6272 8.8216 9.1995 9.2759 11.3271 11.4037 11.6122 11.6621 13.6728 13.7370 13.7796 13.8079 14.3096 14.3874 15.1929 15.3703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1750 ( 4246 PWs) bands (ev): -44.8725 -44.8722 -21.5760 -21.5739 -20.9265 -20.9246 -20.9199 -20.9187 2.9285 2.9493 6.2527 6.3007 7.2253 7.3272 7.7530 7.8914 8.1871 8.4007 8.7986 8.8284 9.4760 9.5066 10.8568 11.0425 11.3279 11.3401 13.4039 13.4317 13.5797 13.6178 14.4322 14.4728 14.4864 14.6339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3499 ( 4264 PWs) bands (ev): -44.8721 -44.8721 -21.5753 -21.5753 -20.9267 -20.9267 -20.9196 -20.9196 3.1529 3.1529 6.2671 6.2671 7.4646 7.4646 7.8910 7.8910 8.3677 8.3677 8.8262 8.8262 9.2281 9.2281 10.9787 10.9787 11.2878 11.2878 13.0736 13.0736 13.3852 13.3852 14.2783 14.2783 14.2999 14.3002 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.6999 ( 4252 PWs) bands (ev): -44.8722 -44.8719 -21.5766 -21.5741 -20.9281 -20.9253 -20.9211 -20.9192 3.2482 3.2772 6.3939 6.4999 7.5024 7.5400 7.6309 7.9899 8.1011 8.3530 8.6030 8.9558 9.1304 9.1712 10.5634 10.8122 11.1471 11.2070 13.3506 13.3818 13.3935 13.4447 13.9991 14.0891 14.1565 14.2231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.5249 ( 4260 PWs) bands (ev): -44.8724 -44.8719 -21.5770 -21.5733 -20.9279 -20.9249 -20.9206 -20.9189 3.1862 3.2291 6.5489 6.7101 7.1611 7.1971 7.6484 7.7609 7.8160 8.1769 8.6707 9.0132 9.1945 9.2678 10.4250 10.6327 11.3006 11.3741 13.4258 13.5023 13.9101 13.9321 13.9684 14.1217 14.4428 14.5171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.3499 ( 4273 PWs) bands (ev): -44.8726 -44.8723 -21.5762 -21.5736 -20.9277 -20.9266 -20.9176 -20.9174 3.0312 3.0603 6.6183 6.6777 6.8923 6.9334 7.5901 7.5943 7.7623 8.0003 8.7955 8.8445 8.8778 9.0903 11.2557 11.2886 11.6271 11.6665 13.6128 13.6345 13.9441 13.9618 14.0134 14.0522 15.2078 15.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.1750 ( 4245 PWs) bands (ev): -44.8732 -44.8730 -21.5746 -21.5736 -20.9229 -20.9223 -20.9179 -20.9176 2.1709 2.1776 6.4874 6.5156 7.0154 7.1440 7.5890 7.6117 8.3131 8.3380 8.4287 8.7302 10.2381 10.2928 11.4540 11.5318 11.7178 11.7901 13.6594 13.7420 13.9182 13.9370 14.6126 14.6648 15.5881 15.7389 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 4273 PWs) bands (ev): -44.8734 -44.8732 -21.5743 -21.5734 -20.9218 -20.9215 -20.9175 -20.9174 1.9717 1.9779 6.6572 6.7702 6.8155 7.0614 7.4819 7.5981 8.2651 8.3526 8.3694 8.7097 10.5022 10.6241 11.3411 11.4356 11.9674 12.0278 13.7367 13.8487 13.9678 14.0945 14.7115 14.7801 15.7728 15.7831 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3499 ( 4247 PWs) bands (ev): -44.8728 -44.8725 -21.5757 -21.5735 -20.9254 -20.9240 -20.9188 -20.9182 2.6540 2.6747 6.3844 6.4195 7.0309 7.2157 7.6082 7.7229 8.2092 8.3191 8.6254 8.8347 9.7806 9.8294 10.8323 10.9276 11.5503 11.6501 13.5100 13.5546 13.8463 13.9558 14.6617 14.7288 14.9152 15.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.6999 ( 4271 PWs) bands (ev): -44.8725 -44.8721 -21.5768 -21.5733 -20.9275 -20.9252 -20.9194 -20.9188 3.0860 3.1258 6.5771 6.6607 6.9304 7.1873 7.5377 7.7741 7.8981 8.2263 8.7782 8.8369 9.1724 9.3750 10.5587 10.6850 11.4262 11.5358 13.4992 13.5389 13.7877 13.9034 14.1558 14.2650 14.6260 14.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.2333 ( 4259 PWs) bands (ev): -44.8727 -44.8724 -21.5757 -21.5737 -20.9266 -20.9255 -20.9177 -20.9174 2.7985 2.8189 6.4757 6.5328 6.9678 7.0756 7.5911 7.6292 8.0477 8.2016 8.6272 8.8216 9.1995 9.2759 11.3271 11.4037 11.6122 11.6621 13.6728 13.7370 13.7796 13.8079 14.3096 14.3874 15.1929 15.3703 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0583 ( 4257 PWs) bands (ev): -44.8729 -44.8726 -21.5755 -21.5735 -20.9255 -20.9248 -20.9175 -20.9175 2.5979 2.6167 6.5994 6.6503 6.8258 7.0275 7.4887 7.6053 8.1563 8.2050 8.5713 8.8605 9.5089 9.5654 11.1686 11.1748 11.7352 11.8167 13.5847 13.6387 14.0000 14.1175 14.4991 14.5883 15.2980 15.4118 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1166 ( 4247 PWs) bands (ev): -44.8728 -44.8725 -21.5757 -21.5735 -20.9254 -20.9240 -20.9188 -20.9182 2.6540 2.6747 6.3844 6.4195 7.0309 7.2157 7.6082 7.7229 8.2092 8.3191 8.6254 8.8347 9.7806 9.8294 10.8323 10.9276 11.5503 11.6501 13.5100 13.5546 13.8463 13.9558 14.6617 14.7288 14.9152 15.0105 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.2916 ( 4246 PWs) bands (ev): -44.8725 -44.8722 -21.5760 -21.5739 -20.9265 -20.9246 -20.9199 -20.9187 2.9285 2.9493 6.2527 6.3007 7.2253 7.3272 7.7530 7.8914 8.1871 8.4007 8.7986 8.8284 9.4760 9.5066 10.8568 11.0425 11.3279 11.3401 13.4039 13.4317 13.5797 13.6178 14.4322 14.4728 14.4864 14.6339 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.7582 ( 4252 PWs) bands (ev): -44.8723 -44.8719 -21.5769 -21.5736 -20.9278 -20.9245 -20.9212 -20.9194 3.1904 3.2268 6.4202 6.5394 7.2225 7.4045 7.7094 7.8249 8.1671 8.4919 8.7450 8.9442 9.0763 9.3520 10.2747 10.4916 11.2829 11.4351 13.4279 13.4436 13.5070 13.6014 14.0591 14.2202 14.2369 14.2531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.5832 ( 4250 PWs) bands (ev): -44.8724 -44.8718 -21.5773 -21.5732 -20.9280 -20.9239 -20.9217 -20.9199 3.2499 3.2984 6.6607 6.9122 7.0671 7.2501 7.4585 7.6762 8.2262 8.3177 8.6405 8.9672 9.3745 9.4304 9.7750 10.0742 11.3435 11.4868 13.4927 13.5644 13.8001 13.9258 13.9497 14.0613 14.0827 14.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.4082 ( 4271 PWs) bands (ev): -44.8725 -44.8721 -21.5768 -21.5733 -20.9275 -20.9252 -20.9194 -20.9188 3.0860 3.1258 6.5771 6.6607 6.9304 7.1873 7.5377 7.7741 7.8981 8.2263 8.7782 8.8369 9.1724 9.3750 10.5587 10.6850 11.4262 11.5358 13.4992 13.5389 13.7877 13.9034 14.1558 14.2650 14.6260 14.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.1166 ( 4273 PWs) bands (ev): -44.8726 -44.8723 -21.5762 -21.5736 -20.9277 -20.9266 -20.9176 -20.9174 3.0312 3.0603 6.6183 6.6777 6.8923 6.9334 7.5901 7.5943 7.7623 8.0003 8.7955 8.8445 8.8778 9.0903 11.2557 11.2886 11.6271 11.6665 13.6128 13.6345 13.9441 13.9618 14.0134 14.0522 15.2078 15.3995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.4666 ( 4271 PWs) bands (ev): -44.8725 -44.8721 -21.5768 -21.5733 -20.9275 -20.9252 -20.9194 -20.9188 3.0860 3.1258 6.5771 6.6607 6.9304 7.1873 7.5377 7.7741 7.8981 8.2263 8.7782 8.8369 9.1724 9.3750 10.5587 10.6850 11.4262 11.5358 13.4992 13.5389 13.7877 13.9034 14.1558 14.2650 14.6260 14.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774 0.6415 ( 4252 PWs) bands (ev): -44.8723 -44.8719 -21.5769 -21.5736 -20.9278 -20.9245 -20.9212 -20.9194 3.1904 3.2268 6.4202 6.5394 7.2225 7.4045 7.7094 7.8249 8.1671 8.4919 8.7450 8.9442 9.0763 9.3520 10.2747 10.4916 11.2829 11.4351 13.4279 13.4436 13.5070 13.6014 14.0591 14.2202 14.2369 14.2531 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.5774-0.4082 ( 4252 PWs) bands (ev): -44.8722 -44.8719 -21.5766 -21.5741 -20.9281 -20.9253 -20.9211 -20.9192 3.2482 3.2772 6.3939 6.4999 7.5024 7.5400 7.6309 7.9899 8.1011 8.3530 8.6030 8.9558 9.1304 9.1712 10.5634 10.8122 11.1471 11.2070 13.3506 13.3818 13.3935 13.4447 13.9991 14.0891 14.1565 14.2231 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.0583 ( 4260 PWs) bands (ev): -44.8724 -44.8719 -21.5770 -21.5733 -20.9279 -20.9249 -20.9206 -20.9189 3.1862 3.2291 6.5489 6.7101 7.1611 7.1971 7.6484 7.7609 7.8160 8.1769 8.6707 9.0132 9.1945 9.2678 10.4250 10.6327 11.3006 11.3741 13.4258 13.5023 13.9101 13.9321 13.9684 14.1217 14.4428 14.5171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.2333 ( 4271 PWs) bands (ev): -44.8725 -44.8721 -21.5768 -21.5733 -20.9275 -20.9252 -20.9194 -20.9188 3.0860 3.1258 6.5771 6.6607 6.9304 7.1873 7.5377 7.7741 7.8981 8.2263 8.7782 8.8369 9.1724 9.3750 10.5587 10.6850 11.4262 11.5358 13.4992 13.5389 13.7877 13.9034 14.1558 14.2650 14.6260 14.7904 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598 0.4082 ( 4251 PWs) bands (ev): -44.8726 -44.8721 -21.5768 -21.5731 -20.9271 -20.9250 -20.9194 -20.9187 3.0319 3.0732 6.7189 6.7682 6.9120 6.9984 7.5778 7.5822 7.8374 8.1212 8.7645 8.9622 9.3492 9.5970 10.4188 10.4667 11.4490 11.5493 13.4033 13.4397 14.0783 14.1562 14.3020 14.4382 14.4828 14.6124 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.6598-0.2916 ( 4250 PWs) bands (ev): -44.8724 -44.8718 -21.5773 -21.5732 -20.9280 -20.9239 -20.9217 -20.9199 3.2499 3.2984 6.6607 6.9122 7.0671 7.2501 7.4585 7.6762 8.2262 8.3177 8.6405 8.9672 9.3745 9.4304 9.7750 10.0742 11.3435 11.4868 13.4927 13.5644 13.8001 13.9258 13.9497 14.0613 14.0827 14.1225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 12.6047 ev ! total energy = -192.52890991 Ry Harris-Foulkes estimate = -192.52890992 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -49.68035173 Ry hartree contribution = 40.41478634 Ry xc contribution = -44.76565023 Ry ewald contribution = -138.49769429 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file TiGePt.save init_run : 3.26s CPU 1.72s WALL ( 1 calls) electrons : 122.54s CPU 63.68s WALL ( 1 calls) Called by init_run: wfcinit : 2.50s CPU 1.29s WALL ( 1 calls) potinit : 0.08s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 105.32s CPU 54.56s WALL ( 12 calls) sum_band : 15.22s CPU 7.99s WALL ( 12 calls) v_of_rho : 0.12s CPU 0.07s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.11s CPU 0.06s WALL ( 13 calls) newd : 1.84s CPU 1.04s WALL ( 13 calls) mix_rho : 0.08s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.35s CPU 0.16s WALL ( 1100 calls) cegterg : 102.45s CPU 53.07s WALL ( 528 calls) Called by sum_band: sum_band:bec : 1.91s CPU 1.00s WALL ( 528 calls) addusdens : 0.63s CPU 0.39s WALL ( 12 calls) Called by *egterg: h_psi : 69.57s CPU 36.27s WALL ( 2566 calls) s_psi : 1.73s CPU 0.84s WALL ( 2566 calls) g_psi : 0.09s CPU 0.05s WALL ( 1994 calls) cdiaghg : 26.21s CPU 13.42s WALL ( 2522 calls) cegterg:over : 2.27s CPU 1.19s WALL ( 1994 calls) cegterg:upda : 2.04s CPU 1.04s WALL ( 1994 calls) cegterg:last : 0.89s CPU 0.44s WALL ( 574 calls) cdiaghg:chol : 1.36s CPU 0.73s WALL ( 2522 calls) cdiaghg:inve : 0.37s CPU 0.22s WALL ( 2522 calls) cdiaghg:para : 1.73s CPU 0.82s WALL ( 5044 calls) Called by h_psi: h_psi:vloc : 64.28s CPU 33.50s WALL ( 2566 calls) h_psi:vnl : 5.22s CPU 2.71s WALL ( 2566 calls) add_vuspsi : 3.04s CPU 1.53s WALL ( 2566 calls) General routines calbec : 2.84s CPU 1.50s WALL ( 3094 calls) fft : 0.37s CPU 0.19s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 71.64s CPU 37.39s WALL ( 238224 calls) interpolate : 0.11s CPU 0.07s WALL ( 100 calls) Parallel routines fft_scatter : 25.10s CPU 13.30s WALL ( 238711 calls) PWSCF : 2m 8.92s CPU 1m 9.30s WALL This run was terminated on: 4: 1:12 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=