Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21:11:41 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 69 69 20 2338 2338 368 Max 70 70 21 2341 2341 371 Sum 2497 2497 723 84199 84199 13297 bravais-lattice index = 14 lattice parameter (alat) = 10.4603 a.u. unit-cell volume = 870.7404 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 10.460292 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.276183 celldm(5)= -0.276183 celldm(6)= -0.447633 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.447633 0.894217 0.000000 ) a(3) = ( -0.276183 -0.447109 0.850774 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.500587 0.587700 ) b(2) = ( 0.000000 1.118296 0.587700 ) b(3) = ( 0.000000 0.000000 1.175400 ) PseudoPot. # 1 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 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 1243 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 atomic species valence mass pseudopotential Sb 5.00 121.76000 Sb( 1.00) Ti 12.00 47.86700 Ti( 1.00) 4 Sym. Ops., with inversion, found ( 2 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 ) ( 0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 -0.0000000 ) f =( 0.2761834 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.4471086 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 0.0000000 0.0000000 ) f =( 0.2761834 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.4471086 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 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 C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 39 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2350800), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4701600), wk = 0.0160000 k( 4) = ( 0.0000000 0.2236593 0.1175400), wk = 0.0320000 k( 5) = ( 0.0000000 0.2236593 0.3526200), wk = 0.0320000 k( 6) = ( 0.0000000 0.2236593 0.5877000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4473186 0.2350800), wk = 0.0320000 k( 8) = ( 0.0000000 0.4473186 0.4701600), wk = 0.0320000 k( 9) = ( 0.0000000 0.4473186 0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.1001173 0.1175400), wk = 0.0320000 k( 11) = ( 0.2000000 0.1001173 0.3526200), wk = 0.0320000 k( 12) = ( 0.2000000 0.1001173 0.5877000), wk = 0.0160000 k( 13) = ( 0.2000000 0.3237766 0.2350800), wk = 0.0320000 k( 14) = ( 0.2000000 0.3237766 0.4701600), wk = 0.0320000 k( 15) = ( 0.2000000 0.3237766 0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5474359 0.3526200), wk = 0.0320000 k( 17) = ( 0.2000000 0.5474359 0.5877000), wk = 0.0160000 k( 18) = ( 0.2000000 0.5474359 -0.1175400), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3472013 -0.1175400), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3472013 0.3526200), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3472013 -0.5877000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1235420 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1235420 0.2350800), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1235420 0.4701600), wk = 0.0320000 k( 25) = ( 0.4000000 0.2002347 0.2350800), wk = 0.0320000 k( 26) = ( 0.4000000 0.2002347 0.4701600), wk = 0.0320000 k( 27) = ( 0.4000000 0.2002347 0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.4238940 0.3526200), wk = 0.0320000 k( 29) = ( 0.4000000 0.4238940 0.5877000), wk = 0.0160000 k( 30) = ( 0.4000000 0.4238940 -0.1175400), wk = 0.0320000 k( 31) = ( 0.4000000 0.6475533 0.4701600), wk = 0.0320000 k( 32) = ( 0.4000000 0.6475533 0.9403201), wk = 0.0320000 k( 33) = ( 0.4000000 0.6475533 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2470839 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2470839 0.2350800), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2470839 0.4701600), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0234246 0.1175400), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0234246 0.3526200), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0234246 0.5877000), wk = 0.0160000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0320000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0320000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0320000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0320000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0320000 k( 11) = ( 0.2000000 0.0000000 0.2000000), wk = 0.0320000 k( 12) = ( 0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0320000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0320000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0320000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0320000 k( 19) = ( 0.2000000 -0.4000000 -0.0000000), wk = 0.0320000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0320000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0320000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0320000 k( 25) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0320000 k( 26) = ( 0.4000000 0.0000000 0.2000000), wk = 0.0320000 k( 27) = ( 0.4000000 0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 0.0000000), wk = 0.0320000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0320000 k( 31) = ( 0.4000000 0.4000000 0.0000000), wk = 0.0320000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0320000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 -0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0320000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0320000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0320000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0320000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 Dense grid: 84199 G-vectors FFT dimensions: ( 60, 60, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.48 Mb ( 600, 52) NL pseudopotentials 0.93 Mb ( 300, 204) Each V/rho on FFT grid 0.11 Mb ( 7200) Each G-vector array 0.02 Mb ( 2341) G-vector shells 0.01 Mb ( 1038) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.90 Mb ( 600, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.32 Mb ( 204, 2, 52) Arrays for rho mixing 0.88 Mb ( 7200, 8) Initial potential from superposition of free atoms starting charge 43.77379, renormalised to 44.00000 Starting wfc are 32 randomized atomic wfcs + 20 random wfc total cpu time spent up to now is 3.6 secs per-process dynamical memory: 44.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 9.6 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.94E-04, avg # of iterations = 7.0 total cpu time spent up to now is 34.1 secs total energy = -310.48296956 Ry Harris-Foulkes estimate = -310.62660908 Ry estimated scf accuracy < 0.21383692 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 4.5 total cpu time spent up to now is 45.7 secs total energy = -310.36082736 Ry Harris-Foulkes estimate = -310.74787939 Ry estimated scf accuracy < 1.23800598 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.86E-04, avg # of iterations = 4.9 total cpu time spent up to now is 57.1 secs total energy = -310.56145779 Ry Harris-Foulkes estimate = -310.58345056 Ry estimated scf accuracy < 0.08140919 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.85E-04, avg # of iterations = 3.2 total cpu time spent up to now is 64.9 secs total energy = -310.57190619 Ry Harris-Foulkes estimate = -310.57221393 Ry estimated scf accuracy < 0.00091231 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 2.07E-06, avg # of iterations = 7.7 total cpu time spent up to now is 78.9 secs total energy = -310.57309333 Ry Harris-Foulkes estimate = -310.57340585 Ry estimated scf accuracy < 0.00108711 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.07E-06, avg # of iterations = 6.0 total cpu time spent up to now is 88.3 secs total energy = -310.57324894 Ry Harris-Foulkes estimate = -310.57325560 Ry estimated scf accuracy < 0.00001899 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 4.32E-08, avg # of iterations = 5.2 total cpu time spent up to now is 99.0 secs total energy = -310.57325799 Ry Harris-Foulkes estimate = -310.57325785 Ry estimated scf accuracy < 0.00000055 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-09, avg # of iterations = 4.7 total cpu time spent up to now is 109.1 secs total energy = -310.57325832 Ry Harris-Foulkes estimate = -310.57325825 Ry estimated scf accuracy < 0.00000011 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-10, avg # of iterations = 4.1 total cpu time spent up to now is 118.7 secs total energy = -310.57325840 Ry Harris-Foulkes estimate = -310.57325839 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-11, avg # of iterations = 3.7 total cpu time spent up to now is 128.1 secs total energy = -310.57325842 Ry Harris-Foulkes estimate = -310.57325842 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-11, avg # of iterations = 3.5 total cpu time spent up to now is 136.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 10503 PWs) bands (ev): -46.4271 -46.4271 -46.3860 -46.3860 -23.1676 -23.1676 -23.0972 -23.0972 -22.5486 -22.5486 -22.5151 -22.5151 -22.4727 -22.4727 -22.3014 -22.3014 -2.0938 -2.0938 1.9030 1.9030 2.8595 2.8595 2.8617 2.8617 5.8147 5.8147 6.4238 6.4238 6.6780 6.6780 6.8687 6.8687 7.1193 7.1193 7.6718 7.6718 7.6787 7.6787 8.1882 8.1882 9.0577 9.0577 9.7849 9.7849 11.0090 11.0090 11.4469 11.4469 12.0696 12.0696 12.1171 12.1171 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2351 ( 10513 PWs) bands (ev): -46.4271 -46.4271 -46.3861 -46.3861 -23.1674 -23.1674 -23.0977 -23.0977 -22.5485 -22.5485 -22.5159 -22.5159 -22.4721 -22.4721 -22.3014 -22.3014 -1.8403 -1.8403 1.6201 1.6201 2.1812 2.1812 2.8942 2.8942 6.0049 6.0049 6.3603 6.3603 6.4735 6.4735 6.7372 6.7372 7.2659 7.2659 8.0858 8.0858 8.5522 8.5522 8.6375 8.6375 8.8417 8.8417 9.5352 9.5352 11.3211 11.3211 11.7773 11.7773 12.0263 12.0263 12.1551 12.1553 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4702 ( 10536 PWs) bands (ev): -46.4271 -46.4271 -46.3861 -46.3861 -23.1670 -23.1670 -23.0986 -23.0986 -22.5483 -22.5483 -22.5171 -22.5171 -22.4712 -22.4712 -22.3014 -22.3014 -1.1872 -1.1872 0.6421 0.6421 1.5678 1.5678 2.9494 2.9494 5.9305 5.9305 6.5215 6.5215 6.8205 6.8205 6.9354 6.9354 7.6723 7.6723 8.0741 8.0741 8.2699 8.2699 8.6210 8.6210 9.7805 9.7805 9.8859 9.8859 11.2008 11.2008 11.3297 11.3297 11.7379 11.7379 12.3883 12.3884 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.1175 ( 10511 PWs) bands (ev): -46.4233 -46.4233 -46.3900 -46.3900 -23.1568 -23.1568 -23.1006 -23.1006 -22.5298 -22.5298 -22.5112 -22.5112 -22.4768 -22.4768 -22.3292 -22.3292 -1.7921 -1.7921 1.5473 1.5473 2.4119 2.4119 2.5880 2.5880 5.5447 5.5447 5.7402 5.7402 6.6447 6.6447 7.5909 7.5909 7.7886 7.7886 8.0346 8.0346 8.4091 8.4091 8.8396 8.8396 9.0044 9.0044 9.8184 9.8184 11.4165 11.4165 11.4371 11.4371 11.8017 11.8017 11.8873 11.8873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.3526 ( 10517 PWs) bands (ev): -46.4232 -46.4232 -46.3900 -46.3900 -23.1564 -23.1564 -23.1014 -23.1014 -22.5296 -22.5296 -22.5124 -22.5124 -22.4759 -22.4759 -22.3292 -22.3292 -1.3131 -1.3131 1.1338 1.1338 1.4931 1.4931 2.5618 2.5618 5.6025 5.6025 6.3929 6.3929 6.4516 6.4516 7.7523 7.7523 7.9954 7.9954 8.0832 8.0832 8.3218 8.3218 9.1929 9.1929 9.6541 9.6541 9.8540 9.8540 11.0541 11.0541 11.6045 11.6045 11.9821 11.9821 12.1177 12.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2237 0.5877 ( 10532 PWs) bands (ev): -46.4232 -46.4232 -46.3901 -46.3901 -23.1562 -23.1562 -23.1019 -23.1019 -22.5295 -22.5295 -22.5131 -22.5131 -22.4753 -22.4753 -22.3292 -22.3292 -0.7668 -0.7668 0.5652 0.5652 1.0067 1.0067 2.5636 2.5636 5.8552 5.8552 6.2759 6.2759 7.1162 7.1162 7.8072 7.8072 8.0190 8.0190 8.1960 8.1960 8.3947 8.3947 8.7196 8.7196 9.4721 9.4721 10.2113 10.2113 10.8192 10.8192 11.4650 11.4650 11.7524 11.7524 12.1826 12.1826 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4473 0.2351 ( 10508 PWs) bands (ev): -46.4130 -46.4130 -46.4003 -46.4003 -23.1332 -23.1332 -23.1122 -23.1122 -22.5008 -22.5008 -22.4876 -22.4876 -22.4754 -22.4754 -22.3983 -22.3983 -0.9251 -0.9251 0.3563 0.3563 2.0663 2.0663 2.1867 2.1867 5.2271 5.2271 5.2714 5.2714 7.3176 7.3176 8.0043 8.0043 8.1487 8.1487 8.9131 8.9131 9.2023 9.2023 9.4298 9.4298 9.6888 9.6888 10.1781 10.1781 11.0375 11.0375 11.3212 11.3212 11.5936 11.5936 11.6328 11.6328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4473 0.4702 ( 10532 PWs) bands (ev): -46.4130 -46.4130 -46.4004 -46.4004 -23.1327 -23.1327 -23.1129 -23.1129 -22.5019 -22.5019 -22.4867 -22.4867 -22.4752 -22.4752 -22.3984 -22.3984 -0.3262 -0.3262 -0.0531 -0.0531 1.3949 1.3949 2.1587 2.1587 5.2519 5.2519 6.2256 6.2256 7.2243 7.2243 7.6748 7.6748 8.1786 8.1786 8.6706 8.6706 9.2074 9.2074 9.5158 9.5158 9.8012 9.8012 10.1130 10.1130 10.7988 10.7988 11.2165 11.2165 11.9115 11.9115 12.0672 12.0672 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4473 0.0000 ( 10520 PWs) bands (ev): -46.4131 -46.4131 -46.4003 -46.4003 -23.1335 -23.1335 -23.1118 -23.1118 -22.5001 -22.5001 -22.4883 -22.4883 -22.4754 -22.4754 -22.3982 -22.3982 -1.1626 -1.1626 0.7886 0.7886 1.9480 1.9480 2.1195 2.1195 5.2209 5.2209 6.3865 6.3865 6.4454 6.4454 7.2149 7.2149 8.6815 8.6815 8.9733 8.9733 9.1036 9.1036 9.3807 9.3807 9.4299 9.4299 10.1467 10.1467 10.9001 10.9001 11.0687 11.0687 11.7051 11.7051 11.8168 11.8168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1001 0.1175 ( 10511 PWs) bands (ev): -46.4233 -46.4233 -46.3900 -46.3900 -23.1568 -23.1568 -23.1006 -23.1006 -22.5298 -22.5298 -22.5112 -22.5112 -22.4768 -22.4768 -22.3292 -22.3292 -1.7921 -1.7921 1.5473 1.5473 2.4119 2.4119 2.5880 2.5880 5.5447 5.5447 5.7402 5.7402 6.6447 6.6447 7.5909 7.5909 7.7886 7.7886 8.0346 8.0346 8.4091 8.4091 8.8396 8.8396 9.0044 9.0044 9.8184 9.8184 11.4165 11.4165 11.4371 11.4371 11.8017 11.8017 11.8873 11.8873 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1001 0.3526 ( 10517 PWs) bands (ev): -46.4232 -46.4232 -46.3900 -46.3900 -23.1564 -23.1564 -23.1014 -23.1014 -22.5296 -22.5296 -22.5124 -22.5124 -22.4759 -22.4759 -22.3292 -22.3292 -1.3131 -1.3131 1.1338 1.1338 1.4931 1.4931 2.5618 2.5618 5.6025 5.6025 6.3929 6.3929 6.4516 6.4516 7.7523 7.7523 7.9954 7.9954 8.0832 8.0832 8.3218 8.3218 9.1929 9.1929 9.6541 9.6541 9.8540 9.8540 11.0541 11.0541 11.6045 11.6045 11.9821 11.9821 12.1177 12.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.1001 0.5877 ( 10532 PWs) bands (ev): -46.4232 -46.4232 -46.3901 -46.3901 -23.1562 -23.1562 -23.1019 -23.1019 -22.5295 -22.5295 -22.5131 -22.5131 -22.4753 -22.4753 -22.3292 -22.3292 -0.7668 -0.7668 0.5652 0.5652 1.0067 1.0067 2.5636 2.5636 5.8552 5.8552 6.2759 6.2759 7.1162 7.1162 7.8072 7.8072 8.0190 8.0190 8.1960 8.1960 8.3947 8.3947 8.7196 8.7196 9.4721 9.4721 10.2113 10.2113 10.8192 10.8192 11.4650 11.4650 11.7524 11.7524 12.1826 12.1826 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3238 0.2351 ( 10520 PWs) bands (ev): -46.4131 -46.4131 -46.4003 -46.4003 -23.1335 -23.1335 -23.1118 -23.1118 -22.5001 -22.5001 -22.4883 -22.4883 -22.4754 -22.4754 -22.3982 -22.3982 -1.1626 -1.1626 0.7886 0.7886 1.9480 1.9480 2.1195 2.1195 5.2209 5.2209 6.3865 6.3865 6.4454 6.4454 7.2149 7.2149 8.6815 8.6815 8.9733 8.9733 9.1036 9.1036 9.3807 9.3807 9.4299 9.4299 10.1467 10.1467 10.9001 10.9001 11.0687 11.0687 11.7051 11.7051 11.8168 11.8168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3238 0.4702 ( 10508 PWs) bands (ev): -46.4130 -46.4130 -46.4003 -46.4003 -23.1330 -23.1330 -23.1125 -23.1125 -22.5012 -22.5012 -22.4874 -22.4874 -22.4752 -22.4752 -22.3983 -22.3983 -0.5583 -0.5583 0.3724 0.3724 1.2532 1.2532 1.7707 1.7707 6.4478 6.4478 6.6252 6.6252 6.8605 6.8605 8.0074 8.0074 8.2532 8.2532 8.4639 8.4639 8.7195 8.7195 9.0792 9.0792 9.2603 9.2603 10.0502 10.0502 10.7369 10.7369 10.8360 10.8360 12.1855 12.1855 12.2811 12.2811 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 0.2421 0.2421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3238 0.0000 ( 10520 PWs) bands (ev): -46.4131 -46.4131 -46.4002 -46.4002 -23.1339 -23.1339 -23.1114 -23.1114 -22.4994 -22.4994 -22.4888 -22.4888 -22.4755 -22.4755 -22.3982 -22.3982 -1.4028 -1.4028 1.2637 1.2637 2.0649 2.0649 2.0722 2.0722 5.3028 5.3028 6.4352 6.4352 6.4997 6.4997 6.6275 6.6275 7.6884 7.6884 9.3023 9.3023 9.3605 9.3605 9.5249 9.5249 9.6160 9.6160 9.7850 9.7850 11.1575 11.1575 11.2180 11.2180 11.4902 11.4902 11.5423 11.5423 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5474 0.3526 ( 10532 PWs) bands (ev): -46.4130 -46.4130 -46.4004 -46.4004 -23.1327 -23.1327 -23.1129 -23.1129 -22.5019 -22.5019 -22.4867 -22.4867 -22.4752 -22.4752 -22.3984 -22.3984 -0.3262 -0.3262 -0.0531 -0.0531 1.3949 1.3949 2.1587 2.1587 5.2519 5.2519 6.2256 6.2256 7.2243 7.2243 7.6748 7.6748 8.1786 8.1786 8.6706 8.6706 9.2074 9.2074 9.5158 9.5158 9.8012 9.8012 10.1130 10.1130 10.7988 10.7988 11.2165 11.2165 11.9115 11.9115 12.0672 12.0672 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5474 0.5877 ( 10508 PWs) bands (ev): -46.4130 -46.4130 -46.4003 -46.4003 -23.1330 -23.1330 -23.1125 -23.1125 -22.5012 -22.5012 -22.4874 -22.4874 -22.4752 -22.4752 -22.3983 -22.3983 -0.5583 -0.5583 0.3724 0.3724 1.2532 1.2532 1.7707 1.7707 6.4478 6.4478 6.6252 6.6252 6.8605 6.8605 8.0074 8.0074 8.2532 8.2532 8.4639 8.4639 8.7195 8.7195 9.0792 9.0792 9.2603 9.2603 10.0502 10.0502 10.7369 10.7369 10.8360 10.8360 12.1855 12.1855 12.2811 12.2811 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 0.2421 0.2421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5474-0.1175 ( 10523 PWs) bands (ev): -46.4129 -46.4129 -46.4005 -46.4005 -23.1322 -23.1322 -23.1135 -23.1135 -22.5029 -22.5029 -22.4856 -22.4856 -22.4751 -22.4751 -22.3984 -22.3984 -0.4675 -0.4675 0.2810 0.2810 1.5978 1.5978 1.8140 1.8140 5.4023 5.4023 6.0463 6.0463 6.4402 6.4402 7.4482 7.4482 7.6155 7.6155 8.7421 8.7421 9.6319 9.6319 10.1738 10.1738 10.2278 10.2278 10.5362 10.5362 10.9247 10.9247 11.2025 11.2025 11.4651 11.4651 11.6568 11.6568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472-0.1175 ( 10517 PWs) bands (ev): -46.4232 -46.4232 -46.3900 -46.3900 -23.1564 -23.1564 -23.1014 -23.1014 -22.5296 -22.5296 -22.5124 -22.5124 -22.4759 -22.4759 -22.3292 -22.3292 -1.3131 -1.3131 1.1338 1.1338 1.4931 1.4931 2.5617 2.5617 5.6025 5.6025 6.3929 6.3929 6.4516 6.4516 7.7523 7.7523 7.9954 7.9954 8.0832 8.0832 8.3218 8.3218 9.1929 9.1929 9.6541 9.6541 9.8540 9.8540 11.0541 11.0541 11.6045 11.6045 11.9821 11.9821 12.1177 12.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472 0.3526 ( 10526 PWs) bands (ev): -46.4232 -46.4232 -46.3901 -46.3901 -23.1560 -23.1560 -23.1021 -23.1021 -22.5294 -22.5294 -22.5135 -22.5135 -22.4750 -22.4750 -22.3292 -22.3292 -0.8453 -0.8453 0.7724 0.7724 1.5298 1.5298 2.0206 2.0206 5.3623 5.3623 5.8855 5.8855 6.5922 6.5922 6.8051 6.8051 8.5192 8.5192 8.5903 8.5903 9.3874 9.3874 9.6814 9.6814 10.0046 10.0046 10.1222 10.1222 11.1381 11.1381 11.5984 11.5984 11.6634 11.6634 11.9998 11.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3472-0.5877 ( 10551 PWs) bands (ev): -46.4232 -46.4232 -46.3902 -46.3902 -23.1557 -23.1557 -23.1026 -23.1026 -22.5293 -22.5293 -22.5142 -22.5142 -22.4744 -22.4744 -22.3293 -22.3293 -0.3023 -0.3023 0.6050 0.6050 0.8894 0.8894 2.0004 2.0004 5.6148 5.6148 5.7285 5.7285 5.9071 5.9071 7.4565 7.4565 8.1543 8.1543 8.9056 8.9056 9.6329 9.6329 9.7993 9.7993 10.0819 10.0819 10.3753 10.3753 10.8377 10.8377 11.3880 11.3880 11.8731 11.8731 11.9988 11.9988 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.0000 ( 10513 PWs) bands (ev): -46.4271 -46.4271 -46.3861 -46.3861 -23.1674 -23.1674 -23.0977 -23.0977 -22.5485 -22.5485 -22.5159 -22.5159 -22.4721 -22.4721 -22.3014 -22.3014 -1.8403 -1.8403 1.6201 1.6201 2.1812 2.1812 2.8942 2.8942 6.0049 6.0049 6.3603 6.3603 6.4735 6.4735 6.7372 6.7372 7.2659 7.2659 8.0858 8.0858 8.5522 8.5522 8.6375 8.6375 8.8417 8.8417 9.5352 9.5352 11.3211 11.3211 11.7773 11.7773 12.0263 12.0263 12.1551 12.1552 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.2351 ( 10514 PWs) bands (ev): -46.4271 -46.4271 -46.3861 -46.3861 -23.1671 -23.1671 -23.0982 -23.0982 -22.5483 -22.5483 -22.5166 -22.5166 -22.4716 -22.4716 -22.3014 -22.3014 -1.5906 -1.5906 1.4659 1.4659 2.0502 2.0502 2.4643 2.4643 5.4842 5.4842 5.7289 5.7289 6.7163 6.7163 7.7938 7.7938 8.0141 8.0141 8.1076 8.1076 8.2615 8.2615 8.6998 8.6998 8.9976 8.9976 9.8040 9.8040 11.6981 11.6981 11.7907 11.7907 11.8548 11.8548 12.1294 12.1298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1235 0.4702 ( 10532 PWs) bands (ev): -46.4271 -46.4271 -46.3862 -46.3862 -23.1668 -23.1668 -23.0990 -23.0990 -22.5481 -22.5481 -22.5178 -22.5178 -22.4707 -22.4707 -22.3014 -22.3014 -0.9463 -0.9463 0.8171 0.8171 1.3701 1.3701 2.4833 2.4833 5.1991 5.1991 5.8026 5.8026 6.6208 6.6208 7.5743 7.5743 7.8233 7.8233 8.6398 8.6398 8.8556 8.8556 9.4707 9.4707 9.8507 9.8507 9.9789 9.9789 11.1106 11.1106 11.3281 11.3281 11.8131 11.8131 12.0735 12.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2002 0.2351 ( 10508 PWs) bands (ev): -46.4130 -46.4130 -46.4003 -46.4003 -23.1332 -23.1332 -23.1122 -23.1122 -22.5008 -22.5008 -22.4876 -22.4876 -22.4754 -22.4754 -22.3983 -22.3983 -0.9252 -0.9252 0.3563 0.3563 2.0663 2.0663 2.1867 2.1867 5.2271 5.2271 5.2714 5.2714 7.3176 7.3176 8.0043 8.0043 8.1487 8.1487 8.9131 8.9131 9.2023 9.2023 9.4298 9.4298 9.6888 9.6888 10.1781 10.1781 11.0375 11.0375 11.3212 11.3212 11.5936 11.5936 11.6328 11.6328 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2002 0.4702 ( 10532 PWs) bands (ev): -46.4130 -46.4130 -46.4004 -46.4004 -23.1327 -23.1327 -23.1129 -23.1129 -22.5019 -22.5019 -22.4867 -22.4867 -22.4752 -22.4752 -22.3984 -22.3984 -0.3262 -0.3262 -0.0531 -0.0531 1.3949 1.3949 2.1587 2.1587 5.2519 5.2519 6.2256 6.2256 7.2243 7.2243 7.6748 7.6748 8.1786 8.1786 8.6706 8.6706 9.2074 9.2074 9.5158 9.5158 9.8012 9.8012 10.1130 10.1130 10.7988 10.7988 11.2165 11.2165 11.9115 11.9115 12.0671 12.0672 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.2002 0.0000 ( 10520 PWs) bands (ev): -46.4131 -46.4131 -46.4003 -46.4003 -23.1335 -23.1335 -23.1118 -23.1118 -22.5001 -22.5001 -22.4883 -22.4883 -22.4754 -22.4754 -22.3982 -22.3982 -1.1626 -1.1626 0.7886 0.7886 1.9480 1.9480 2.1195 2.1195 5.2209 5.2209 6.3865 6.3865 6.4454 6.4454 7.2149 7.2149 8.6815 8.6815 8.9733 8.9733 9.1036 9.1036 9.3807 9.3807 9.4299 9.4299 10.1467 10.1467 10.9001 10.9001 11.0687 11.0687 11.7051 11.7051 11.8168 11.8168 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4239 0.3526 ( 10532 PWs) bands (ev): -46.4130 -46.4130 -46.4004 -46.4004 -23.1327 -23.1327 -23.1129 -23.1129 -22.5019 -22.5019 -22.4867 -22.4867 -22.4752 -22.4752 -22.3984 -22.3984 -0.3262 -0.3262 -0.0531 -0.0531 1.3949 1.3949 2.1587 2.1587 5.2519 5.2519 6.2256 6.2256 7.2243 7.2243 7.6748 7.6748 8.1786 8.1786 8.6706 8.6706 9.2074 9.2074 9.5158 9.5158 9.8012 9.8012 10.1130 10.1130 10.7988 10.7988 11.2165 11.2165 11.9115 11.9115 12.0672 12.0672 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 0.0034 0.0034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4239 0.5877 ( 10508 PWs) bands (ev): -46.4130 -46.4130 -46.4003 -46.4003 -23.1330 -23.1330 -23.1125 -23.1125 -22.5012 -22.5012 -22.4874 -22.4874 -22.4752 -22.4752 -22.3983 -22.3983 -0.5583 -0.5583 0.3724 0.3724 1.2532 1.2532 1.7707 1.7707 6.4478 6.4478 6.6252 6.6252 6.8605 6.8605 8.0074 8.0074 8.2532 8.2532 8.4639 8.4639 8.7195 8.7195 9.0792 9.0792 9.2603 9.2603 10.0502 10.0502 10.7369 10.7369 10.8360 10.8360 12.1855 12.1855 12.2811 12.2811 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 0.2421 0.2421 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.4239-0.1175 ( 10523 PWs) bands (ev): -46.4129 -46.4129 -46.4005 -46.4005 -23.1322 -23.1322 -23.1135 -23.1135 -22.5029 -22.5029 -22.4856 -22.4856 -22.4751 -22.4751 -22.3984 -22.3984 -0.4675 -0.4675 0.2810 0.2810 1.5978 1.5978 1.8140 1.8140 5.4023 5.4023 6.0463 6.0463 6.4402 6.4402 7.4482 7.4482 7.6155 7.6155 8.7421 8.7421 9.6319 9.6319 10.1738 10.1738 10.2278 10.2278 10.5362 10.5362 10.9247 10.9247 11.2025 11.2025 11.4651 11.4651 11.6568 11.6568 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6476 0.4702 ( 10532 PWs) bands (ev): -46.4232 -46.4232 -46.3901 -46.3901 -23.1562 -23.1562 -23.1019 -23.1019 -22.5295 -22.5295 -22.5131 -22.5131 -22.4753 -22.4753 -22.3292 -22.3292 -0.7668 -0.7668 0.5652 0.5652 1.0067 1.0067 2.5636 2.5636 5.8552 5.8552 6.2759 6.2759 7.1162 7.1162 7.8072 7.8072 8.0190 8.0190 8.1960 8.1960 8.3947 8.3947 8.7196 8.7196 9.4721 9.4721 10.2113 10.2113 10.8192 10.8192 11.4650 11.4650 11.7524 11.7524 12.1826 12.1827 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 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6476 0.9403 ( 10551 PWs) bands (ev): -46.4232 -46.4232 -46.3902 -46.3902 -23.1557 -23.1557 -23.1026 -23.1026 -22.5293 -22.5293 -22.5142 -22.5142 -22.4744 -22.4744 -22.3293 -22.3293 -0.3023 -0.3023 0.6050 0.6050 0.8894 0.8894 2.0004 2.0004 5.6148 5.6148 5.7285 5.7285 5.9071 5.9071 7.4565 7.4565 8.1543 8.1543 8.9056 8.9056 9.6329 9.6329 9.7993 9.7993 10.0819 10.0819 10.3753 10.3753 10.8377 10.8377 11.3880 11.3880 11.8731 11.8731 11.9988 11.9988 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.6476-0.0000 ( 10532 PWs) bands (ev): -46.4231 -46.4231 -46.3902 -46.3902 -23.1555 -23.1555 -23.1031 -23.1031 -22.5292 -22.5292 -22.5149 -22.5149 -22.4738 -22.4738 -22.3293 -22.3293 0.3077 0.3077 0.4246 0.4246 1.1325 1.1325 1.1471 1.1471 5.0718 5.0718 5.4309 5.4309 6.9626 6.9626 7.2093 7.2093 7.3204 7.3204 9.3546 9.3546 9.8821 9.8821 10.1954 10.1954 10.3103 10.3103 10.8982 10.8982 10.9182 10.9182 11.1067 11.1067 11.4782 11.4782 12.0184 12.0188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2471 0.0000 ( 10536 PWs) bands (ev): -46.4271 -46.4271 -46.3861 -46.3861 -23.1670 -23.1670 -23.0986 -23.0986 -22.5483 -22.5483 -22.5171 -22.5171 -22.4712 -22.4712 -22.3014 -22.3014 -1.1872 -1.1872 0.6421 0.6421 1.5678 1.5678 2.9494 2.9494 5.9305 5.9305 6.5215 6.5215 6.8205 6.8205 6.9354 6.9354 7.6723 7.6723 8.0741 8.0741 8.2699 8.2699 8.6210 8.6210 9.7805 9.7805 9.8859 9.8859 11.2009 11.2009 11.3297 11.3297 11.7379 11.7379 12.3883 12.3883 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2471 0.2351 ( 10532 PWs) bands (ev): -46.4271 -46.4271 -46.3862 -46.3862 -23.1668 -23.1668 -23.0990 -23.0990 -22.5481 -22.5481 -22.5178 -22.5178 -22.4707 -22.4707 -22.3014 -22.3014 -0.9463 -0.9463 0.8171 0.8171 1.3701 1.3701 2.4832 2.4832 5.1991 5.1991 5.8026 5.8026 6.6208 6.6208 7.5743 7.5743 7.8233 7.8233 8.6398 8.6398 8.8556 8.8556 9.4707 9.4707 9.8507 9.8507 9.9789 9.9789 11.1106 11.1106 11.3281 11.3281 11.8131 11.8131 12.0735 12.0736 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2471 0.4702 ( 10528 PWs) bands (ev): -46.4271 -46.4271 -46.3863 -46.3863 -23.1664 -23.1664 -23.0998 -23.0998 -22.5478 -22.5478 -22.5190 -22.5190 -22.4698 -22.4698 -22.3015 -22.3015 -0.3061 -0.3061 1.0255 1.0255 1.1977 1.1977 1.3935 1.3935 4.6433 4.6433 5.2202 5.2202 6.7629 6.7629 7.3682 7.3682 8.5298 8.5298 8.9486 8.9486 9.4628 9.4628 10.0155 10.0155 10.1037 10.1037 10.4229 10.4229 11.2197 11.2197 11.3540 11.3540 11.6653 11.6653 12.3878 12.3878 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0234 0.1175 ( 10517 PWs) bands (ev): -46.4232 -46.4232 -46.3900 -46.3900 -23.1564 -23.1564 -23.1014 -23.1014 -22.5296 -22.5296 -22.5124 -22.5124 -22.4759 -22.4759 -22.3292 -22.3292 -1.3131 -1.3131 1.1338 1.1338 1.4931 1.4931 2.5618 2.5618 5.6025 5.6025 6.3929 6.3929 6.4516 6.4516 7.7523 7.7523 7.9954 7.9954 8.0832 8.0832 8.3218 8.3218 9.1929 9.1929 9.6541 9.6541 9.8540 9.8540 11.0541 11.0541 11.6045 11.6045 11.9821 11.9821 12.1177 12.1177 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0234 0.3526 ( 10526 PWs) bands (ev): -46.4232 -46.4232 -46.3901 -46.3901 -23.1560 -23.1560 -23.1021 -23.1021 -22.5294 -22.5294 -22.5135 -22.5135 -22.4750 -22.4750 -22.3292 -22.3292 -0.8453 -0.8453 0.7724 0.7724 1.5298 1.5298 2.0206 2.0206 5.3623 5.3623 5.8855 5.8855 6.5922 6.5922 6.8051 6.8051 8.5192 8.5192 8.5903 8.5903 9.3874 9.3874 9.6814 9.6814 10.0046 10.0046 10.1222 10.1222 11.1381 11.1381 11.5984 11.5984 11.6634 11.6634 11.9998 11.9998 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0234 0.5877 ( 10551 PWs) bands (ev): -46.4232 -46.4232 -46.3902 -46.3902 -23.1557 -23.1557 -23.1026 -23.1026 -22.5293 -22.5293 -22.5142 -22.5142 -22.4744 -22.4744 -22.3293 -22.3293 -0.3023 -0.3023 0.6050 0.6050 0.8894 0.8894 2.0004 2.0004 5.6148 5.6148 5.7285 5.7285 5.9071 5.9071 7.4565 7.4565 8.1543 8.1543 8.9056 8.9056 9.6329 9.6329 9.7993 9.7993 10.0819 10.0819 10.3753 10.3753 10.8377 10.8377 11.3880 11.3880 11.8731 11.8731 11.9988 11.9988 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 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 10.7213 ev ! total energy = -310.57325842 Ry Harris-Foulkes estimate = -310.57325842 Ry estimated scf accuracy < 8.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -122.43227560 Ry hartree contribution = 78.09630510 Ry xc contribution = -78.05184195 Ry ewald contribution = -188.18536808 Ry smearing contrib. (-TS) = -0.00007790 Ry convergence has been achieved in 11 iterations Writing output data file TiSb2.save init_run : 2.33s CPU 2.45s WALL ( 1 calls) electrons : 132.09s CPU 133.29s WALL ( 1 calls) Called by init_run: wfcinit : 2.14s CPU 2.20s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 117.09s CPU 118.12s WALL ( 12 calls) sum_band : 14.01s CPU 14.14s WALL ( 12 calls) v_of_rho : 0.06s CPU 0.06s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.05s CPU 0.05s WALL ( 12 calls) newd : 0.93s CPU 0.96s WALL ( 12 calls) mix_rho : 0.04s CPU 0.05s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.56s CPU 0.56s WALL ( 975 calls) cegterg : 109.03s CPU 109.86s WALL ( 468 calls) Called by sum_band: sum_band:bec : 2.03s CPU 2.04s WALL ( 468 calls) addusdens : 0.38s CPU 0.40s WALL ( 12 calls) Called by *egterg: h_psi : 73.77s CPU 74.42s WALL ( 3013 calls) s_psi : 4.11s CPU 4.15s WALL ( 3013 calls) g_psi : 0.20s CPU 0.21s WALL ( 2506 calls) cdiaghg : 18.88s CPU 19.13s WALL ( 2935 calls) cegterg:over : 4.32s CPU 4.29s WALL ( 2506 calls) cegterg:upda : 4.89s CPU 4.84s WALL ( 2506 calls) cegterg:last : 1.50s CPU 1.49s WALL ( 553 calls) cdiaghg:chol : 1.08s CPU 1.14s WALL ( 2935 calls) cdiaghg:inve : 0.72s CPU 0.71s WALL ( 2935 calls) cdiaghg:para : 1.18s CPU 1.14s WALL ( 5870 calls) Called by h_psi: h_psi:vloc : 63.23s CPU 63.76s WALL ( 3013 calls) h_psi:vnl : 10.27s CPU 10.35s WALL ( 3013 calls) add_vuspsi : 5.37s CPU 5.39s WALL ( 3013 calls) General routines calbec : 6.23s CPU 6.31s WALL ( 3481 calls) fft : 0.07s CPU 0.08s WALL ( 230 calls) fftw : 68.66s CPU 69.54s WALL ( 376524 calls) Parallel routines fft_scatter : 22.52s CPU 23.32s WALL ( 376754 calls) PWSCF : 2m18.68s CPU 2m21.65s WALL This run was terminated on: 21:14: 3 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=