Program PWSCF v.5.4.0 starts on 22Mar2017 at 0:23: 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 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 I.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 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 18 10 3 1062 460 70 Max 19 11 5 1070 485 81 Sum 1307 765 225 76785 34027 5437 bravais-lattice index = 14 lattice parameter (alat) = 6.6575 a.u. unit-cell volume = 780.8742 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 3 number of electrons = 40.00 number of Kohn-Sham states= 48 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 6.657505 celldm(2)= 1.153846 celldm(3)= 2.293500 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 1.153846 0.000000 ) a(3) = ( 0.000000 0.000000 2.293500 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.866667 -0.000000 ) b(3) = ( 0.000000 0.000000 0.436015 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Cl read from file: /users/gautes/Pseudo/Cl.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 689bc0dc0caaad1d61892f37b0005eca Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1157 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. # 3 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 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 O 6.00 15.99940 O( 1.00) Cl 7.00 35.45300 Cl( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [1,0,0] cryst. s( 2) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) 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 ) ( 0.0000000 ) 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 [1,0,0] cryst. s( 4) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 4) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 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 [1,0,0] -C2 -2 180 deg rotation - cart. axis [1,0,0] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [1,0,0] -s_h -4 inv. 180 deg rotation - cart. axis [1,0,0] E Cartesian axes number of k points= 40 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.1453383), wk = 0.0158730 k( 3) = ( 0.0000000 0.1444444 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1444444 0.1453383), wk = 0.0158730 k( 5) = ( 0.0000000 0.2888889 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.2888889 0.1453383), wk = 0.0158730 k( 7) = ( 0.0000000 -0.4333333 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.4333333 0.1453383), wk = 0.0158730 k( 9) = ( 0.1428571 -0.0000000 -0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 -0.0000000 0.1453383), wk = 0.0317460 k( 11) = ( 0.1428571 0.1444444 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1444444 0.1453383), wk = 0.0317460 k( 13) = ( 0.1428571 0.2888889 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.2888889 0.1453383), wk = 0.0317460 k( 15) = ( 0.1428571 -0.4333333 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.4333333 0.1453383), wk = 0.0317460 k( 17) = ( 0.2857143 -0.0000000 -0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 -0.0000000 0.1453383), wk = 0.0317460 k( 19) = ( 0.2857143 0.1444444 -0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1444444 0.1453383), wk = 0.0317460 k( 21) = ( 0.2857143 0.2888889 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.2888889 0.1453383), wk = 0.0317460 k( 23) = ( 0.2857143 -0.4333333 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.4333333 0.1453383), wk = 0.0317460 k( 25) = ( 0.4285714 -0.0000000 -0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 -0.0000000 0.1453383), wk = 0.0317460 k( 27) = ( 0.4285714 0.1444444 -0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1444444 0.1453383), wk = 0.0317460 k( 29) = ( 0.4285714 0.2888889 -0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.2888889 0.1453383), wk = 0.0317460 k( 31) = ( 0.4285714 -0.4333333 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.4333333 0.1453383), wk = 0.0317460 k( 33) = ( 0.0000000 0.1444444 -0.1453383), wk = 0.0158730 k( 34) = ( 0.0000000 0.2888889 -0.1453383), wk = 0.0158730 k( 35) = ( -0.1428571 0.1444444 -0.1453383), wk = 0.0317460 k( 36) = ( -0.1428571 0.2888889 -0.1453383), wk = 0.0317460 k( 37) = ( -0.2857143 0.1444444 -0.1453383), wk = 0.0317460 k( 38) = ( -0.2857143 0.2888889 -0.1453383), wk = 0.0317460 k( 39) = ( -0.4285714 0.1444444 -0.1453383), wk = 0.0317460 k( 40) = ( -0.4285714 0.2888889 -0.1453383), wk = 0.0317460 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0079365 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0158730 k( 3) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0158730 k( 4) = ( 0.0000000 0.1666667 0.3333333), wk = 0.0158730 k( 5) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0158730 k( 6) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0158730 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0079365 k( 8) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0158730 k( 9) = ( 0.1428571 0.0000000 0.0000000), wk = 0.0158730 k( 10) = ( 0.1428571 0.0000000 0.3333333), wk = 0.0317460 k( 11) = ( 0.1428571 0.1666667 -0.0000000), wk = 0.0317460 k( 12) = ( 0.1428571 0.1666667 0.3333333), wk = 0.0317460 k( 13) = ( 0.1428571 0.3333333 -0.0000000), wk = 0.0317460 k( 14) = ( 0.1428571 0.3333333 0.3333333), wk = 0.0317460 k( 15) = ( 0.1428571 -0.5000000 0.0000000), wk = 0.0158730 k( 16) = ( 0.1428571 -0.5000000 0.3333333), wk = 0.0317460 k( 17) = ( 0.2857143 0.0000000 0.0000000), wk = 0.0158730 k( 18) = ( 0.2857143 0.0000000 0.3333333), wk = 0.0317460 k( 19) = ( 0.2857143 0.1666667 0.0000000), wk = 0.0317460 k( 20) = ( 0.2857143 0.1666667 0.3333333), wk = 0.0317460 k( 21) = ( 0.2857143 0.3333333 -0.0000000), wk = 0.0317460 k( 22) = ( 0.2857143 0.3333333 0.3333333), wk = 0.0317460 k( 23) = ( 0.2857143 -0.5000000 0.0000000), wk = 0.0158730 k( 24) = ( 0.2857143 -0.5000000 0.3333333), wk = 0.0317460 k( 25) = ( 0.4285714 0.0000000 0.0000000), wk = 0.0158730 k( 26) = ( 0.4285714 0.0000000 0.3333333), wk = 0.0317460 k( 27) = ( 0.4285714 0.1666667 0.0000000), wk = 0.0317460 k( 28) = ( 0.4285714 0.1666667 0.3333333), wk = 0.0317460 k( 29) = ( 0.4285714 0.3333333 0.0000000), wk = 0.0317460 k( 30) = ( 0.4285714 0.3333333 0.3333333), wk = 0.0317460 k( 31) = ( 0.4285714 -0.5000000 0.0000000), wk = 0.0158730 k( 32) = ( 0.4285714 -0.5000000 0.3333333), wk = 0.0317460 k( 33) = ( 0.0000000 0.1666667 -0.3333333), wk = 0.0158730 k( 34) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0158730 k( 35) = ( -0.1428571 0.1666667 -0.3333333), wk = 0.0317460 k( 36) = ( -0.1428571 0.3333333 -0.3333333), wk = 0.0317460 k( 37) = ( -0.2857143 0.1666667 -0.3333333), wk = 0.0317460 k( 38) = ( -0.2857143 0.3333333 -0.3333333), wk = 0.0317460 k( 39) = ( -0.4285714 0.1666667 -0.3333333), wk = 0.0317460 k( 40) = ( -0.4285714 0.3333333 -0.3333333), wk = 0.0317460 Dense grid: 76785 G-vectors FFT dimensions: ( 40, 45, 90) Smooth grid: 34027 G-vectors FFT dimensions: ( 30, 36, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.09 Mb ( 126, 48) NL pseudopotentials 0.16 Mb ( 63, 164) Each V/rho on FFT grid 0.05 Mb ( 3600) Each G-vector array 0.01 Mb ( 1065) G-vector shells 0.00 Mb ( 542) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.37 Mb ( 126, 192) Each subspace H/S matrix 0.02 Mb ( 32, 32) Each matrix 0.24 Mb ( 164, 2, 48) Arrays for rho mixing 0.44 Mb ( 3600, 8) Initial potential from superposition of free atoms starting charge 39.99983, renormalised to 40.00000 Starting wfc are 48 randomized atomic wfcs total cpu time spent up to now is 4.8 secs per-process dynamical memory: 8.5 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 total cpu time spent up to now is 11.2 secs total energy = -199.43501275 Ry Harris-Foulkes estimate = -200.26895800 Ry estimated scf accuracy < 1.06504885 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 20.4 secs total energy = -199.63433172 Ry Harris-Foulkes estimate = -200.60138149 Ry estimated scf accuracy < 2.23967630 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.8 total cpu time spent up to now is 28.5 secs total energy = -199.98476874 Ry Harris-Foulkes estimate = -200.14397127 Ry estimated scf accuracy < 0.64380080 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.61E-03, avg # of iterations = 1.5 total cpu time spent up to now is 34.1 secs total energy = -200.06983764 Ry Harris-Foulkes estimate = -200.07070346 Ry estimated scf accuracy < 0.00289409 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.24E-06, avg # of iterations = 4.1 total cpu time spent up to now is 44.9 secs total energy = -200.07417285 Ry Harris-Foulkes estimate = -200.07462532 Ry estimated scf accuracy < 0.00165427 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.14E-06, avg # of iterations = 2.0 total cpu time spent up to now is 52.0 secs total energy = -200.07434515 Ry Harris-Foulkes estimate = -200.07436195 Ry estimated scf accuracy < 0.00008145 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-07, avg # of iterations = 3.0 total cpu time spent up to now is 59.9 secs total energy = -200.07437044 Ry Harris-Foulkes estimate = -200.07437204 Ry estimated scf accuracy < 0.00000380 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.49E-09, avg # of iterations = 2.8 total cpu time spent up to now is 67.1 secs total energy = -200.07437116 Ry Harris-Foulkes estimate = -200.07437119 Ry estimated scf accuracy < 0.00000018 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-10, avg # of iterations = 3.4 total cpu time spent up to now is 76.2 secs total energy = -200.07437126 Ry Harris-Foulkes estimate = -200.07437128 Ry estimated scf accuracy < 0.00000006 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 2.6 total cpu time spent up to now is 82.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 4239 PWs) bands (ev): -15.8626 -15.8626 -12.6957 -12.6957 -9.8690 -9.8690 -9.2354 -9.2354 -6.2277 -6.2277 -3.8477 -3.8477 -3.2698 -3.2698 -1.8590 -1.8590 0.4559 0.4559 1.2978 1.2978 1.4591 1.4591 2.7327 2.7327 2.9135 2.9135 3.0299 3.0299 3.2796 3.2796 3.4403 3.4403 3.7768 3.7768 4.0163 4.0163 6.6360 6.6360 6.7218 6.7218 7.9038 7.9038 8.3230 8.3230 9.6940 9.6940 10.2447 10.2447 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 k = 0.0000 0.0000 0.1453 ( 4257 PWs) bands (ev): -15.8623 -15.8623 -12.6957 -12.6957 -9.9531 -9.9531 -9.0967 -9.0967 -6.3570 -6.3570 -3.7423 -3.7423 -3.2691 -3.2691 -1.8579 -1.8579 0.4493 0.4493 1.2855 1.2855 1.4593 1.4593 2.3033 2.3033 3.0295 3.0295 3.1620 3.1620 3.4007 3.4007 3.6102 3.6102 3.6835 3.6835 4.1497 4.1497 6.2134 6.2134 7.0082 7.0082 7.7531 7.7531 8.2053 8.2053 9.8138 9.8138 10.3433 10.3433 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 k = 0.0000 0.1444-0.0000 ( 4251 PWs) bands (ev): -15.6884 -15.6884 -12.9281 -12.9281 -9.8649 -9.8649 -9.2474 -9.2474 -6.3941 -6.3941 -4.3824 -4.3824 -2.6566 -2.6566 -1.6867 -1.6867 0.4463 0.4463 1.0206 1.0206 1.8258 1.8258 2.5629 2.5629 2.8977 2.8977 3.2538 3.2538 3.3398 3.3398 3.4490 3.4490 3.6762 3.6762 4.1805 4.1805 6.1443 6.1443 6.7672 6.7672 8.0559 8.0559 8.5954 8.5954 9.4939 9.4939 9.9379 9.9379 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 0.5825 0.5825 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444 0.1453 ( 4258 PWs) bands (ev): -15.6881 -15.6881 -12.9282 -12.9282 -9.9364 -9.9364 -9.1307 -9.1307 -6.5026 -6.5026 -4.2990 -4.2990 -2.6592 -2.6592 -1.6856 -1.6856 0.4478 0.4478 1.0133 1.0133 1.8598 1.8598 2.2225 2.2225 3.1521 3.1521 3.1997 3.1997 3.3616 3.3616 3.5719 3.5719 3.7204 3.7204 4.1438 4.1438 6.1426 6.1426 6.7366 6.7366 7.9317 7.9317 8.4996 8.4996 9.5878 9.5878 10.0383 10.0383 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889-0.0000 ( 4251 PWs) bands (ev): -15.1862 -15.1862 -13.5837 -13.5837 -9.7445 -9.7445 -9.3187 -9.3187 -6.4670 -6.4670 -5.3765 -5.3765 -1.4659 -1.4659 -1.1618 -1.1618 0.2943 0.2943 0.7766 0.7766 1.1323 1.1323 2.0691 2.0691 3.2951 3.2951 3.3195 3.3195 3.3621 3.3621 3.4605 3.4605 4.2953 4.2953 4.7291 4.7291 6.0525 6.0525 6.9184 6.9184 8.2393 8.2393 8.5650 8.5650 8.9504 8.9504 9.4046 9.4046 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889 0.1453 ( 4245 PWs) bands (ev): -15.1859 -15.1859 -13.5837 -13.5837 -9.7887 -9.7887 -9.2579 -9.2579 -6.5253 -6.5253 -5.3267 -5.3267 -1.4562 -1.4562 -1.1583 -1.1583 0.2885 0.2885 0.7195 0.7195 1.2548 1.2548 1.8302 1.8302 3.2517 3.2517 3.2956 3.2956 3.5169 3.5169 3.5904 3.5904 4.1953 4.1953 4.7704 4.7704 6.1883 6.1883 6.8647 6.8647 8.1520 8.1520 8.5239 8.5239 8.9422 8.9422 9.4659 9.4659 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4333 0.0000 ( 4252 PWs) bands (ev): -14.4295 -14.4295 -14.4295 -14.4295 -9.5051 -9.5051 -9.5051 -9.5051 -6.1421 -6.1421 -6.1421 -6.1421 -0.5345 -0.5345 -0.5345 -0.5345 -0.0893 -0.0893 -0.0893 -0.0893 1.4085 1.4085 1.4085 1.4085 3.2727 3.2727 3.2727 3.2727 3.4325 3.4325 3.4325 3.4325 4.8514 4.8514 4.8514 4.8514 7.1130 7.1130 7.1130 7.1130 8.0006 8.0006 8.0006 8.0006 8.8747 8.8747 8.8747 8.8747 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 0.9878 0.9878 0.9878 0.9878 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.4333 0.1453 ( 4258 PWs) bands (ev): -14.4294 -14.4294 -14.4294 -14.4294 -9.5066 -9.5066 -9.5066 -9.5066 -6.1384 -6.1384 -6.1384 -6.1384 -0.5318 -0.5318 -0.5318 -0.5318 -0.0418 -0.0418 -0.0418 -0.0418 1.2727 1.2727 1.2727 1.2727 3.3330 3.3330 3.3330 3.3330 3.4353 3.4353 3.4353 3.4353 4.9079 4.9079 4.9079 4.9079 7.1772 7.1772 7.1772 7.1772 7.9071 7.9071 7.9071 7.9071 8.8719 8.8719 8.8719 8.8719 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 k = 0.1429-0.0000-0.0000 ( 4245 PWs) bands (ev): -15.7001 -15.7001 -12.7897 -12.7897 -9.7125 -9.7125 -9.1181 -9.1181 -6.4627 -6.4627 -4.2769 -4.2769 -3.1088 -3.1088 -1.9774 -1.9774 0.2430 0.2430 0.6909 0.6909 1.0220 1.0220 2.0448 2.0448 2.9282 2.9282 3.5052 3.5052 3.6480 3.6480 3.8350 3.8350 3.8634 3.8634 4.0603 4.0603 6.9493 6.9493 7.4937 7.4937 7.7983 7.7983 8.2800 8.2800 9.7641 9.7641 10.2383 10.2383 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 k = 0.1429-0.0000 0.1453 ( 4253 PWs) bands (ev): -15.6998 -15.6998 -12.7897 -12.7897 -9.7941 -9.7941 -8.9861 -8.9861 -6.5606 -6.5606 -4.2202 -4.2202 -3.1087 -3.1087 -2.0065 -2.0065 0.2513 0.2513 0.7562 0.7562 1.0552 1.0552 2.1328 2.1328 2.8566 2.8566 3.1301 3.1301 3.6517 3.6517 3.7495 3.7495 4.0296 4.0296 4.2041 4.2041 6.9303 6.9303 7.5332 7.5332 7.8983 7.8983 8.2936 8.2936 9.6966 9.6966 10.1865 10.1865 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 k = 0.1429 0.1444-0.0000 ( 4245 PWs) bands (ev): -15.5299 -15.5299 -12.9752 -12.9752 -9.7259 -9.7259 -9.1309 -9.1309 -6.6609 -6.6609 -4.8068 -4.8068 -2.6165 -2.6165 -1.6299 -1.6299 0.1247 0.1247 0.5141 0.5141 1.7029 1.7029 1.9578 1.9578 2.8509 2.8509 3.4193 3.4193 3.4521 3.4521 3.6568 3.6568 3.9737 3.9737 4.3126 4.3126 6.7382 6.7382 7.1988 7.1988 7.9183 7.9183 8.7399 8.7399 9.4684 9.4684 10.0427 10.0427 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 k = 0.1429 0.1444 0.1453 ( 4253 PWs) bands (ev): -15.5297 -15.5297 -12.9753 -12.9753 -9.7941 -9.7941 -9.0200 -9.0200 -6.7449 -6.7449 -4.7577 -4.7577 -2.6256 -2.6256 -1.6464 -1.6464 0.1124 0.1124 0.6186 0.6186 1.7015 1.7015 2.0060 2.0060 2.7851 2.7851 2.9045 2.9045 3.6969 3.6969 3.9131 3.9131 3.9898 3.9898 4.2429 4.2429 6.6928 6.6928 7.2029 7.2029 8.0959 8.0959 8.6993 8.6993 9.4075 9.4075 10.0133 10.0133 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 0.0683 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2889-0.0000 ( 4252 PWs) bands (ev): -15.0422 -15.0422 -13.5385 -13.5385 -9.6388 -9.6388 -9.2066 -9.2066 -6.7940 -6.7940 -5.7874 -5.7874 -1.8726 -1.8726 -0.5420 -0.5420 -0.2524 -0.2524 0.4910 0.4910 1.5441 1.5441 1.9200 1.9200 2.7161 2.7161 3.2156 3.2156 3.3588 3.3588 3.4359 3.4359 4.6191 4.6191 4.9083 4.9083 6.4336 6.4336 7.3829 7.3829 8.2254 8.2254 8.5646 8.5646 9.0287 9.0287 9.6335 9.6335 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2889 0.1453 ( 4249 PWs) bands (ev): -15.0420 -15.0420 -13.5385 -13.5385 -9.6795 -9.6795 -9.1494 -9.1494 -6.8406 -6.8406 -5.7535 -5.7535 -1.8741 -1.8741 -0.5441 -0.5441 -0.1935 -0.1935 0.4612 0.4612 1.5249 1.5249 1.9256 1.9256 2.5521 2.5521 2.7862 2.7862 3.6778 3.6778 3.8240 3.8240 4.6239 4.6239 4.8504 4.8504 6.3771 6.3771 7.3925 7.3925 8.1833 8.1833 8.5919 8.5919 9.0050 9.0050 9.6559 9.6559 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4333 0.0000 ( 4252 PWs) bands (ev): -14.3233 -14.3233 -14.3137 -14.3137 -9.4056 -9.4056 -9.4018 -9.4018 -6.5292 -6.5292 -6.5139 -6.5139 -1.1658 -1.1658 -1.0055 -1.0055 0.6741 0.6741 0.7882 0.7882 1.0084 1.0084 1.1031 1.1031 2.9618 2.9618 3.0206 3.0206 3.3238 3.3238 3.3295 3.3295 5.1116 5.1116 5.1595 5.1595 7.1364 7.1364 7.3083 7.3083 8.1943 8.1943 8.2092 8.2092 8.9460 8.9460 9.1673 9.1673 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429-0.4333 0.1453 ( 4244 PWs) bands (ev): -14.3232 -14.3232 -14.3136 -14.3136 -9.4069 -9.4069 -9.4031 -9.4031 -6.5271 -6.5271 -6.5117 -6.5117 -1.1380 -1.1380 -0.9761 -0.9761 0.6720 0.6720 0.7658 0.7658 0.9684 0.9684 1.0808 1.0808 2.6597 2.6597 2.6816 2.6816 3.7081 3.7081 3.7361 3.7361 5.1363 5.1363 5.1843 5.1843 7.0341 7.0341 7.1945 7.1945 8.1741 8.1741 8.1834 8.1834 9.0077 9.0077 9.2151 9.2151 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 0.0002 0.0002 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000-0.0000 ( 4276 PWs) bands (ev): -15.2343 -15.2343 -13.1340 -13.1340 -9.2476 -9.2476 -8.8112 -8.8112 -6.9348 -6.9348 -5.3772 -5.3772 -2.6458 -2.6458 -2.0254 -2.0254 -0.4268 -0.4268 -0.2013 -0.2013 0.4978 0.4978 0.9764 0.9764 2.7222 2.7222 3.5217 3.5217 4.0654 4.0654 4.1940 4.1940 4.5711 4.5711 4.6696 4.6696 7.2783 7.2783 7.9908 7.9908 8.3468 8.3468 8.7334 8.7334 9.6189 9.6189 10.4661 10.4661 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 0.9940 0.9940 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.0000 0.1453 ( 4250 PWs) bands (ev): -15.2341 -15.2341 -13.1340 -13.1340 -9.3220 -9.3220 -8.7038 -8.7038 -6.9722 -6.9722 -5.3768 -5.3768 -2.6469 -2.6469 -2.0518 -2.0518 -0.3883 -0.3883 -0.2006 -0.2006 0.5115 0.5115 0.9978 0.9978 2.8350 2.8350 3.3230 3.3230 3.9533 3.9533 4.3176 4.3176 4.4150 4.4150 4.7437 4.7437 7.4258 7.4258 8.1865 8.1865 8.3736 8.3736 8.7567 8.7567 9.5835 9.5835 10.2149 10.2149 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1444-0.0000 ( 4262 PWs) bands (ev): -15.0789 -15.0789 -13.2021 -13.2021 -9.2998 -9.2998 -8.8236 -8.8236 -7.2044 -7.2044 -5.8791 -5.8791 -2.4745 -2.4745 -1.3067 -1.3067 -0.7450 -0.7450 0.1858 0.1858 0.8001 0.8001 1.0379 1.0379 2.7007 2.7007 3.4482 3.4482 3.8912 3.8912 3.9689 3.9689 4.6348 4.6348 4.6841 4.6841 7.0569 7.0569 7.7349 7.7349 8.5075 8.5075 8.9208 8.9208 9.3934 9.3934 10.5116 10.5116 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.1444 0.1453 ( 4247 PWs) bands (ev): -15.0787 -15.0787 -13.2020 -13.2020 -9.3589 -9.3589 -8.7338 -8.7338 -7.2421 -7.2421 -5.8737 -5.8737 -2.4790 -2.4790 -1.3277 -1.3277 -0.7376 -0.7376 0.2215 0.2215 0.8204 0.8204 1.0477 1.0477 2.7679 2.7679 3.1452 3.1452 3.8987 3.8987 4.1554 4.1554 4.4663 4.4663 4.8225 4.8225 7.0422 7.0422 7.7957 7.7957 8.6497 8.6497 8.9809 8.9809 9.3710 9.3710 10.2863 10.2863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2889-0.0000 ( 4234 PWs) bands (ev): -14.6439 -14.6439 -13.4920 -13.4920 -9.3303 -9.3303 -8.9086 -8.9086 -7.4875 -7.4875 -6.7943 -6.7943 -2.0115 -2.0115 -0.6261 -0.6261 -0.4066 -0.4066 0.1870 0.1870 0.5968 0.5968 2.2076 2.2076 2.5661 2.5661 3.2312 3.2312 3.5413 3.5413 3.5692 3.5692 4.8476 4.8476 4.9067 4.9067 6.4841 6.4841 7.8202 7.8202 8.2194 8.2194 9.0339 9.0339 9.5211 9.5211 10.3589 10.3589 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.2889 0.1453 ( 4239 PWs) bands (ev): -14.6437 -14.6437 -13.4920 -13.4920 -9.3608 -9.3608 -8.8634 -8.8634 -7.5138 -7.5138 -6.7832 -6.7832 -2.0068 -2.0068 -0.5853 -0.5853 -0.4211 -0.4211 0.1630 0.1630 0.6206 0.6206 2.1820 2.1820 2.5179 2.5179 2.8121 2.8121 3.7917 3.7917 3.8934 3.8934 4.7728 4.7728 4.9985 4.9985 6.3297 6.3297 7.7997 7.7997 8.2127 8.2127 9.1320 9.1320 9.5589 9.5589 10.2136 10.2136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4333 0.0000 ( 4258 PWs) bands (ev): -14.0483 -14.0483 -14.0345 -14.0345 -9.1403 -9.1403 -9.1367 -9.1367 -7.4017 -7.4017 -7.3761 -7.3761 -1.4020 -1.4020 -1.2034 -1.2034 -0.1522 -0.1522 0.0809 0.0809 1.7320 1.7320 1.7459 1.7459 2.8586 2.8586 2.8989 2.8989 3.3858 3.3858 3.3892 3.3892 5.0869 5.0869 5.1299 5.1299 6.7551 6.7551 6.8263 6.8263 8.7098 8.7098 9.0468 9.0468 9.6500 9.6500 10.0818 10.0818 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857-0.4333 0.1453 ( 4224 PWs) bands (ev): -14.0482 -14.0482 -14.0344 -14.0344 -9.1412 -9.1412 -9.1376 -9.1376 -7.4012 -7.4012 -7.3756 -7.3756 -1.3816 -1.3816 -1.1800 -1.1800 -0.1513 -0.1513 0.0860 0.0860 1.6817 1.6817 1.7017 1.7017 2.6083 2.6083 2.6317 2.6317 3.7558 3.7558 3.7659 3.7659 5.0721 5.0721 5.1159 5.1159 6.6363 6.6363 6.7236 6.7236 8.7549 8.7549 9.0534 9.0534 9.6198 9.6198 10.0373 10.0373 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000-0.0000 ( 4274 PWs) bands (ev): -14.5400 -14.5400 -13.7674 -13.7674 -8.6169 -8.6169 -8.4843 -8.4843 -7.1917 -7.1917 -6.5995 -6.5995 -1.9966 -1.9966 -1.8021 -1.8021 -1.3387 -1.3387 -1.0209 -1.0209 0.3674 0.3674 0.4166 0.4166 2.8245 2.8245 3.2382 3.2382 4.2737 4.2737 4.3219 4.3219 4.7210 4.7210 4.7689 4.7689 8.1044 8.1044 8.5676 8.5676 8.9051 8.9051 9.0651 9.0651 9.4166 9.4166 10.0984 10.0984 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 0.0377 0.0377 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.0000 0.1453 ( 4255 PWs) bands (ev): -14.5398 -14.5398 -13.7673 -13.7673 -8.6657 -8.6657 -8.4374 -8.4374 -7.1809 -7.1809 -6.6060 -6.6060 -1.9874 -1.9874 -1.7771 -1.7771 -1.2903 -1.2903 -1.0179 -1.0179 0.2002 0.2002 0.3091 0.3091 3.0988 3.0988 3.3673 3.3673 4.2223 4.2223 4.3692 4.3692 4.5143 4.5143 4.8185 4.8185 8.0406 8.0406 8.4540 8.4540 8.8294 8.8294 9.1755 9.1755 9.4797 9.4797 10.2203 10.2203 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 0.8106 0.8106 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1444-0.0000 ( 4263 PWs) bands (ev): -14.4187 -14.4187 -13.7175 -13.7175 -8.6445 -8.6445 -8.4782 -8.4782 -7.5816 -7.5816 -7.0789 -7.0789 -2.2152 -2.2152 -1.6402 -1.6402 -0.6855 -0.6855 0.0014 0.0014 0.2053 0.2053 0.3499 0.3499 2.8469 2.8469 3.2335 3.2335 4.0172 4.0172 4.0426 4.0426 4.7458 4.7458 4.8262 4.8262 7.5529 7.5529 8.2153 8.2153 8.7595 8.7595 9.2261 9.2261 9.6994 9.6994 10.3718 10.3718 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.1444 0.1453 ( 4257 PWs) bands (ev): -14.4186 -14.4186 -13.7175 -13.7175 -8.6851 -8.6851 -8.4374 -8.4374 -7.5754 -7.5754 -7.0848 -7.0848 -2.1851 -2.1851 -1.6068 -1.6068 -0.6928 -0.6928 -0.0609 -0.0609 0.1361 0.1361 0.2968 0.2968 3.0564 3.0564 3.2908 3.2908 4.0449 4.0449 4.1442 4.1442 4.5068 4.5068 4.7811 4.7811 7.6335 7.6335 8.2465 8.2465 8.6447 8.6447 9.1398 9.1398 9.8228 9.8228 10.3725 10.3725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2889-0.0000 ( 4240 PWs) bands (ev): -14.1082 -14.1082 -13.6572 -13.6572 -8.7891 -8.7891 -8.5240 -8.5240 -8.0808 -8.0808 -7.9081 -7.9081 -1.8931 -1.8931 -1.4121 -1.4121 -0.4647 -0.4647 -0.2018 -0.2018 1.0556 1.0556 1.7415 1.7415 2.8526 2.8526 3.1632 3.1632 3.6121 3.6121 3.6560 3.6560 4.7979 4.7979 4.8635 4.8635 6.5858 6.5858 7.1690 7.1690 9.1051 9.1051 9.5721 9.5721 9.9968 9.9968 10.5332 10.5332 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286 0.2889 0.1453 ( 4246 PWs) bands (ev): -14.1081 -14.1081 -13.6571 -13.6571 -8.8057 -8.8057 -8.5016 -8.5016 -8.0846 -8.0846 -7.9109 -7.9109 -1.8659 -1.8659 -1.3906 -1.3906 -0.4954 -0.4954 -0.2485 -0.2485 1.0442 1.0442 1.7316 1.7316 2.9226 2.9226 3.0961 3.0961 3.7536 3.7536 3.8110 3.8110 4.5563 4.5563 4.7206 4.7206 6.6861 6.6861 7.2879 7.2879 9.0272 9.0272 9.4909 9.4909 10.0378 10.0378 10.4263 10.4263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4333 0.0000 ( 4218 PWs) bands (ev): -13.7855 -13.7855 -13.7785 -13.7785 -8.8017 -8.8017 -8.7984 -8.7984 -8.1997 -8.1997 -8.1817 -8.1817 -1.3547 -1.3547 -1.1601 -1.1601 -0.9060 -0.9060 -0.6982 -0.6982 2.3524 2.3524 2.3681 2.3681 2.8569 2.8569 2.8656 2.8656 3.4556 3.4556 3.4557 3.4557 4.9042 4.9042 4.9229 4.9229 6.2538 6.2538 6.2726 6.2726 9.4825 9.4825 9.7976 9.7976 10.0974 10.0974 10.4432 10.4432 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4286-0.4333 0.1453 ( 4246 PWs) bands (ev): -13.7855 -13.7855 -13.7784 -13.7784 -8.8019 -8.8019 -8.7987 -8.7987 -8.2000 -8.2000 -8.1820 -8.1820 -1.3517 -1.3517 -1.1625 -1.1625 -0.8922 -0.8922 -0.6894 -0.6894 2.3399 2.3399 2.3599 2.3599 2.7493 2.7493 2.7577 2.7577 3.6496 3.6496 3.6543 3.6543 4.7330 4.7330 4.7514 4.7514 6.3480 6.3480 6.3727 6.3727 9.4489 9.4489 9.7032 9.7032 10.0626 10.0626 10.3546 10.3546 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1444-0.1453 ( 4258 PWs) bands (ev): -15.6881 -15.6881 -12.9282 -12.9282 -9.9364 -9.9364 -9.1307 -9.1307 -6.5026 -6.5026 -4.2990 -4.2990 -2.6592 -2.6592 -1.6856 -1.6856 0.4478 0.4478 1.0133 1.0133 1.8598 1.8598 2.2225 2.2225 3.1521 3.1521 3.1997 3.1997 3.3616 3.3616 3.5719 3.5719 3.7204 3.7204 4.1438 4.1438 6.1425 6.1425 6.7366 6.7366 7.9317 7.9317 8.4996 8.4996 9.5878 9.5878 10.0383 10.0383 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2889-0.1453 ( 4245 PWs) bands (ev): -15.1859 -15.1859 -13.5837 -13.5837 -9.7887 -9.7887 -9.2580 -9.2580 -6.5253 -6.5253 -5.3267 -5.3267 -1.4562 -1.4562 -1.1583 -1.1583 0.2885 0.2885 0.7195 0.7195 1.2548 1.2548 1.8302 1.8302 3.2517 3.2517 3.2956 3.2956 3.5169 3.5169 3.5904 3.5904 4.1953 4.1953 4.7704 4.7704 6.1883 6.1883 6.8647 6.8647 8.1520 8.1520 8.5239 8.5239 8.9422 8.9422 9.4659 9.4659 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 0.0012 0.0012 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.1444-0.1453 ( 4253 PWs) bands (ev): -15.5297 -15.5297 -12.9753 -12.9753 -9.7941 -9.7941 -9.0200 -9.0200 -6.7449 -6.7449 -4.7577 -4.7577 -2.6256 -2.6256 -1.6464 -1.6464 0.1124 0.1124 0.6186 0.6186 1.7015 1.7015 2.0060 2.0060 2.7851 2.7851 2.9045 2.9045 3.6969 3.6969 3.9131 3.9131 3.9898 3.9898 4.2429 4.2429 6.6928 6.6928 7.2029 7.2029 8.0959 8.0959 8.6993 8.6993 9.4075 9.4075 10.0133 10.0133 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 0.0683 0.0683 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.1429 0.2889-0.1453 ( 4249 PWs) bands (ev): -15.0420 -15.0420 -13.5385 -13.5385 -9.6795 -9.6795 -9.1494 -9.1494 -6.8406 -6.8406 -5.7535 -5.7535 -1.8741 -1.8741 -0.5441 -0.5441 -0.1935 -0.1935 0.4612 0.4612 1.5249 1.5249 1.9256 1.9256 2.5521 2.5521 2.7862 2.7862 3.6778 3.6778 3.8240 3.8240 4.6239 4.6239 4.8504 4.8504 6.3771 6.3771 7.3925 7.3925 8.1833 8.1833 8.5919 8.5919 9.0050 9.0050 9.6560 9.6560 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.1444-0.1453 ( 4247 PWs) bands (ev): -15.0787 -15.0787 -13.2020 -13.2020 -9.3589 -9.3589 -8.7338 -8.7338 -7.2421 -7.2421 -5.8737 -5.8737 -2.4790 -2.4790 -1.3277 -1.3277 -0.7376 -0.7376 0.2215 0.2215 0.8204 0.8204 1.0477 1.0477 2.7679 2.7679 3.1452 3.1452 3.8987 3.8987 4.1554 4.1554 4.4663 4.4663 4.8225 4.8225 7.0422 7.0422 7.7957 7.7957 8.6497 8.6497 8.9809 8.9809 9.3710 9.3710 10.2863 10.2863 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.2857 0.2889-0.1453 ( 4239 PWs) bands (ev): -14.6437 -14.6437 -13.4920 -13.4920 -9.3608 -9.3608 -8.8634 -8.8634 -7.5138 -7.5138 -6.7832 -6.7832 -2.0068 -2.0068 -0.5853 -0.5853 -0.4211 -0.4211 0.1630 0.1630 0.6206 0.6206 2.1820 2.1820 2.5179 2.5179 2.8121 2.8121 3.7917 3.7917 3.8934 3.8934 4.7728 4.7728 4.9985 4.9985 6.3297 6.3297 7.7997 7.7997 8.2127 8.2127 9.1320 9.1320 9.5589 9.5589 10.2136 10.2136 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.1444-0.1453 ( 4257 PWs) bands (ev): -14.4186 -14.4186 -13.7175 -13.7175 -8.6851 -8.6851 -8.4374 -8.4374 -7.5754 -7.5754 -7.0848 -7.0848 -2.1851 -2.1851 -1.6068 -1.6068 -0.6928 -0.6928 -0.0609 -0.0609 0.1361 0.1361 0.2968 0.2968 3.0564 3.0564 3.2908 3.2908 4.0449 4.0449 4.1442 4.1442 4.5068 4.5068 4.7811 4.7811 7.6335 7.6335 8.2465 8.2465 8.6447 8.6447 9.1398 9.1398 9.8228 9.8228 10.3725 10.3725 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k =-0.4286 0.2889-0.1453 ( 4246 PWs) bands (ev): -14.1081 -14.1081 -13.6571 -13.6571 -8.8057 -8.8057 -8.5016 -8.5016 -8.0846 -8.0846 -7.9109 -7.9109 -1.8659 -1.8659 -1.3906 -1.3906 -0.4954 -0.4954 -0.2485 -0.2485 1.0442 1.0442 1.7316 1.7316 2.9226 2.9226 3.0961 3.0961 3.7536 3.7536 3.8110 3.8110 4.5563 4.5563 4.7206 4.7206 6.6861 6.6861 7.2879 7.2879 9.0272 9.0272 9.4909 9.4909 10.0378 10.0378 10.4263 10.4263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.0604 ev ! total energy = -200.07437127 Ry Harris-Foulkes estimate = -200.07437127 Ry estimated scf accuracy < 2.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -80.22598654 Ry hartree contribution = 62.74537698 Ry xc contribution = -68.66630034 Ry ewald contribution = -113.92736781 Ry smearing contrib. (-TS) = -0.00009356 Ry convergence has been achieved in 10 iterations Writing output data file IClO.save init_run : 4.44s CPU 2.40s WALL ( 1 calls) electrons : 145.92s CPU 77.89s WALL ( 1 calls) Called by init_run: wfcinit : 3.52s CPU 1.87s WALL ( 1 calls) potinit : 0.15s CPU 0.08s WALL ( 1 calls) Called by electrons: c_bands : 121.71s CPU 64.97s WALL ( 10 calls) sum_band : 21.34s CPU 11.40s WALL ( 10 calls) v_of_rho : 0.13s CPU 0.07s WALL ( 11 calls) v_h : 0.02s CPU 0.01s WALL ( 11 calls) v_xc : 0.12s CPU 0.06s WALL ( 11 calls) newd : 2.57s CPU 1.32s WALL ( 11 calls) mix_rho : 0.08s CPU 0.06s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.10s WALL ( 840 calls) cegterg : 119.52s CPU 63.82s WALL ( 400 calls) Called by sum_band: sum_band:bec : 5.79s CPU 2.93s WALL ( 400 calls) addusdens : 0.68s CPU 0.38s WALL ( 10 calls) Called by *egterg: h_psi : 72.24s CPU 39.70s WALL ( 1582 calls) s_psi : 3.78s CPU 1.94s WALL ( 1582 calls) g_psi : 0.06s CPU 0.03s WALL ( 1142 calls) cdiaghg : 37.90s CPU 19.39s WALL ( 1542 calls) cegterg:over : 3.42s CPU 1.74s WALL ( 1142 calls) cegterg:upda : 1.88s CPU 0.99s WALL ( 1142 calls) cegterg:last : 0.88s CPU 0.45s WALL ( 404 calls) cdiaghg:chol : 1.54s CPU 0.82s WALL ( 1542 calls) cdiaghg:inve : 0.47s CPU 0.26s WALL ( 1542 calls) cdiaghg:para : 2.03s CPU 1.00s WALL ( 3084 calls) Called by h_psi: h_psi:vloc : 63.11s CPU 34.93s WALL ( 1582 calls) h_psi:vnl : 9.06s CPU 4.74s WALL ( 1582 calls) add_vuspsi : 5.41s CPU 2.79s WALL ( 1582 calls) General routines calbec : 4.78s CPU 2.57s WALL ( 1982 calls) fft : 0.44s CPU 0.23s WALL ( 325 calls) ffts : 0.07s CPU 0.04s WALL ( 84 calls) fftw : 74.36s CPU 40.97s WALL ( 253560 calls) interpolate : 0.14s CPU 0.07s WALL ( 84 calls) Parallel routines fft_scatter : 54.61s CPU 29.75s WALL ( 253969 calls) PWSCF : 2m35.86s CPU 1m26.81s WALL This run was terminated on: 0:24:30 22Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=