Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 9:28:56 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 72 processors 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 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: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 53 53 15 2092 2069 315 Max 54 54 16 2094 2090 319 Sum 3835 3819 1097 150661 149909 22831 bravais-lattice index = 14 lattice parameter (alat) = 12.6342 a.u. unit-cell volume = 1552.4528 (a.u.)^3 number of atoms/cell = 9 number of atomic types = 3 number of electrons = 60.00 number of Kohn-Sham states= 72 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 12.634172 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.333333 celldm(5)= -0.333333 celldm(6)= -0.333333 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.333333 0.942809 0.000000 ) a(3) = ( -0.333333 -0.471405 0.816497 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.353553 0.612372 ) b(2) = ( 0.000000 1.060660 0.612372 ) b(3) = ( 0.000000 0.000000 1.224745 ) PseudoPot. # 1 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. # 2 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Cl 7.00 35.45300 Cl( 1.00) Ti 12.00 47.86700 Ti( 1.00) N 5.00 14.00670 N( 1.00) 4 Sym. Ops., with inversion, found s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 1 1 1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 0 1 0 ) ( -1 -1 -1 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 0.2449490), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4898979), wk = 0.0160000 k( 4) = ( 0.0000000 0.2121320 0.1224745), wk = 0.0320000 k( 5) = ( 0.0000000 0.2121320 0.3674235), wk = 0.0320000 k( 6) = ( 0.0000000 0.2121320 0.6123724), wk = 0.0160000 k( 7) = ( 0.0000000 0.4242641 0.2449490), wk = 0.0320000 k( 8) = ( 0.0000000 0.4242641 0.4898979), wk = 0.0320000 k( 9) = ( 0.0000000 0.4242641 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0707107 0.1224745), wk = 0.0320000 k( 11) = ( 0.2000000 0.0707107 0.3674235), wk = 0.0320000 k( 12) = ( 0.2000000 0.0707107 0.6123724), wk = 0.0160000 k( 13) = ( 0.2000000 0.2828427 0.2449490), wk = 0.0320000 k( 14) = ( 0.2000000 0.2828427 0.4898979), wk = 0.0320000 k( 15) = ( 0.2000000 0.2828427 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4949747 0.3674235), wk = 0.0320000 k( 17) = ( 0.2000000 0.4949747 0.6123724), wk = 0.0160000 k( 18) = ( 0.2000000 0.4949747 -0.1224745), wk = 0.0320000 k( 19) = ( 0.2000000 -0.3535534 -0.1224745), wk = 0.0320000 k( 20) = ( 0.2000000 -0.3535534 0.3674235), wk = 0.0320000 k( 21) = ( 0.2000000 -0.3535534 -0.6123724), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1414214 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1414214 0.2449490), wk = 0.0320000 k( 24) = ( 0.2000000 -0.1414214 0.4898979), wk = 0.0320000 k( 25) = ( 0.4000000 0.1414214 0.2449490), wk = 0.0320000 k( 26) = ( 0.4000000 0.1414214 0.4898979), wk = 0.0320000 k( 27) = ( 0.4000000 0.1414214 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3535534 0.3674235), wk = 0.0320000 k( 29) = ( 0.4000000 0.3535534 0.6123724), wk = 0.0160000 k( 30) = ( 0.4000000 0.3535534 -0.1224745), wk = 0.0320000 k( 31) = ( 0.4000000 0.5656854 0.4898979), wk = 0.0320000 k( 32) = ( 0.4000000 0.5656854 0.9797959), wk = 0.0320000 k( 33) = ( 0.4000000 0.5656854 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2828427 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2828427 0.2449490), wk = 0.0320000 k( 36) = ( 0.4000000 -0.2828427 0.4898979), wk = 0.0320000 k( 37) = ( 0.4000000 -0.0707107 0.1224745), wk = 0.0320000 k( 38) = ( 0.4000000 -0.0707107 0.3674235), wk = 0.0320000 k( 39) = ( 0.4000000 -0.0707107 0.6123724), 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: 150661 G-vectors FFT dimensions: ( 75, 75, 75) Smooth grid: 149909 G-vectors FFT dimensions: ( 72, 72, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.59 Mb ( 538, 72) NL pseudopotentials 0.93 Mb ( 269, 226) Each V/rho on FFT grid 0.17 Mb ( 11250) Each G-vector array 0.02 Mb ( 2094) G-vector shells 0.00 Mb ( 525) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.36 Mb ( 538, 288) Each subspace H/S matrix 0.04 Mb ( 48, 48) Each matrix 0.50 Mb ( 226, 2, 72) Arrays for rho mixing 1.37 Mb ( 11250, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 59.88801, renormalised to 60.00000 Starting wfc are 64 randomized atomic wfcs + 8 random wfc total cpu time spent up to now is 7.9 secs per-process dynamical memory: 67.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 26.5 secs total energy = -333.05752048 Ry Harris-Foulkes estimate = -333.87771728 Ry estimated scf accuracy < 1.03926583 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 6.3 total cpu time spent up to now is 48.3 secs total energy = -330.81283849 Ry Harris-Foulkes estimate = -338.70070341 Ry estimated scf accuracy < 54.06507442 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.73E-03, avg # of iterations = 4.4 total cpu time spent up to now is 67.3 secs total energy = -333.68754786 Ry Harris-Foulkes estimate = -333.80315840 Ry estimated scf accuracy < 0.54721922 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.12E-04, avg # of iterations = 2.7 total cpu time spent up to now is 78.6 secs total energy = -333.71952979 Ry Harris-Foulkes estimate = -333.75311840 Ry estimated scf accuracy < 0.21083269 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 3.8 total cpu time spent up to now is 90.7 secs total energy = -333.71052639 Ry Harris-Foulkes estimate = -333.74187478 Ry estimated scf accuracy < 0.41022443 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.1 total cpu time spent up to now is 100.6 secs total energy = -333.69712634 Ry Harris-Foulkes estimate = -333.75807407 Ry estimated scf accuracy < 1.97466844 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 110.6 secs total energy = -333.72411275 Ry Harris-Foulkes estimate = -333.72793545 Ry estimated scf accuracy < 0.03817016 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 3.4 total cpu time spent up to now is 122.4 secs total energy = -333.72507071 Ry Harris-Foulkes estimate = -333.72678104 Ry estimated scf accuracy < 0.01140132 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-05, avg # of iterations = 4.9 total cpu time spent up to now is 136.2 secs total energy = -333.72679982 Ry Harris-Foulkes estimate = -333.72691574 Ry estimated scf accuracy < 0.00079143 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 6.2 total cpu time spent up to now is 154.8 secs total energy = -333.72710795 Ry Harris-Foulkes estimate = -333.72734758 Ry estimated scf accuracy < 0.00179455 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.32E-06, avg # of iterations = 4.2 total cpu time spent up to now is 168.0 secs total energy = -333.72720348 Ry Harris-Foulkes estimate = -333.72723086 Ry estimated scf accuracy < 0.00015187 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.53E-07, avg # of iterations = 2.4 total cpu time spent up to now is 179.0 secs total energy = -333.72721989 Ry Harris-Foulkes estimate = -333.72722033 Ry estimated scf accuracy < 0.00000431 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.19E-09, avg # of iterations = 5.8 total cpu time spent up to now is 196.4 secs total energy = -333.72722271 Ry Harris-Foulkes estimate = -333.72722321 Ry estimated scf accuracy < 0.00000167 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.78E-09, avg # of iterations = 4.0 total cpu time spent up to now is 209.2 secs total energy = -333.72722294 Ry Harris-Foulkes estimate = -333.72722298 Ry estimated scf accuracy < 0.00000038 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-10, avg # of iterations = 4.4 total cpu time spent up to now is 221.6 secs total energy = -333.72722296 Ry Harris-Foulkes estimate = -333.72722298 Ry estimated scf accuracy < 0.00000009 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 4.0 total cpu time spent up to now is 234.1 secs total energy = -333.72722296 Ry Harris-Foulkes estimate = -333.72722298 Ry estimated scf accuracy < 0.00000044 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.0 total cpu time spent up to now is 244.0 secs total energy = -333.72722297 Ry Harris-Foulkes estimate = -333.72722298 Ry estimated scf accuracy < 0.00000026 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-10, avg # of iterations = 1.1 total cpu time spent up to now is 254.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 18749 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0410 -15.0410 -14.3075 -14.3075 -12.7997 -12.7997 -12.6355 -12.6355 -11.4096 -11.4096 -11.3438 -11.3438 -11.3436 -11.3436 -11.1790 -11.1790 -4.6659 -4.6659 -3.4764 -3.4764 -3.4240 -3.4240 -2.9362 -2.9362 -2.8689 -2.8689 -2.3313 -2.3313 -1.7589 -1.7589 -1.0685 -1.0685 -1.0038 -1.0038 -0.8453 -0.8453 -0.7982 -0.7982 -0.4637 -0.4637 -0.3333 -0.3333 0.1682 0.1682 0.4226 0.4226 0.4301 0.4301 0.4392 0.4392 0.4455 0.4455 0.5462 0.5462 0.5660 0.5660 0.7224 0.7224 0.7424 0.7424 0.8487 0.8487 0.8737 0.8737 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0101 0.0101 0.0058 0.0058 0.0030 0.0030 0.0019 0.0019 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2449 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0351 -15.0351 -14.3087 -14.3087 -12.7943 -12.7943 -12.6372 -12.6372 -11.4416 -11.4416 -11.3451 -11.3451 -11.3449 -11.3449 -11.1741 -11.1741 -4.6441 -4.6441 -3.4286 -3.4286 -3.3575 -3.3575 -2.8792 -2.8792 -2.7722 -2.7722 -2.3170 -2.3170 -1.6634 -1.6634 -1.1429 -1.1429 -1.0084 -1.0084 -0.9301 -0.9301 -0.7734 -0.7734 -0.3567 -0.3567 -0.3356 -0.3356 -0.0051 -0.0051 0.3282 0.3282 0.3833 0.3833 0.3969 0.3969 0.4318 0.4318 0.4763 0.4763 0.5330 0.5330 0.5963 0.5963 0.7018 0.7018 0.7417 0.7417 0.8899 0.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9130 0.9130 0.1542 0.1542 0.0628 0.0628 0.0051 0.0051 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4899 ( 18742 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0255 -15.0255 -14.3106 -14.3106 -12.7856 -12.7856 -12.6400 -12.6400 -11.4861 -11.4861 -11.3508 -11.3508 -11.3472 -11.3472 -11.1699 -11.1699 -4.6099 -4.6099 -3.3647 -3.3647 -3.2168 -3.2168 -2.8054 -2.8054 -2.5496 -2.5496 -2.2951 -2.2951 -1.4664 -1.4664 -1.3148 -1.3148 -1.1121 -1.1121 -0.9830 -0.9830 -0.6759 -0.6759 -0.3583 -0.3583 -0.2012 -0.2012 -0.1478 -0.1478 0.1045 0.1045 0.1663 0.1663 0.2060 0.2060 0.3162 0.3162 0.3827 0.3827 0.4412 0.4412 0.4584 0.4584 0.6643 0.6643 0.8168 0.8168 0.8705 0.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9620 0.9620 0.1605 0.1605 0.0026 0.0026 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.1225 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0024 -15.0024 -14.3579 -14.3579 -12.7810 -12.7810 -12.6477 -12.6477 -11.4176 -11.4176 -11.3541 -11.3541 -11.3463 -11.3463 -11.1720 -11.1720 -4.5431 -4.5431 -3.4058 -3.4058 -3.3480 -3.3480 -2.9102 -2.9102 -2.8385 -2.8385 -2.5499 -2.5499 -1.6299 -1.6299 -1.0977 -1.0977 -0.9976 -0.9976 -0.8215 -0.8215 -0.7494 -0.7494 -0.5079 -0.5079 -0.1996 -0.1996 -0.0138 -0.0138 0.2132 0.2132 0.3665 0.3665 0.3931 0.3931 0.4107 0.4107 0.5543 0.5543 0.5652 0.5652 0.6213 0.6213 0.7447 0.7447 0.8015 0.8015 0.8314 0.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3855 0.3855 0.0814 0.0814 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.3674 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9941 -14.9941 -14.3599 -14.3599 -12.7727 -12.7727 -12.6520 -12.6520 -11.4549 -11.4549 -11.3577 -11.3577 -11.3487 -11.3487 -11.1669 -11.1669 -4.5147 -4.5147 -3.3471 -3.3471 -3.2552 -3.2552 -2.8308 -2.8308 -2.6917 -2.6917 -2.5177 -2.5177 -1.4823 -1.4823 -1.2037 -1.2037 -0.9923 -0.9923 -0.9606 -0.9606 -0.7280 -0.7280 -0.4723 -0.4723 -0.2336 -0.2336 -0.0912 -0.0912 0.0926 0.0926 0.2501 0.2501 0.2887 0.2887 0.3780 0.3780 0.4739 0.4739 0.5172 0.5172 0.5499 0.5499 0.6238 0.6238 0.7644 0.7644 0.8273 0.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9948 0.9948 0.2122 0.2122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2121 0.6124 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9889 -14.9889 -14.3611 -14.3611 -12.7676 -12.7676 -12.6546 -12.6546 -11.4764 -11.4764 -11.3563 -11.3563 -11.3542 -11.3542 -11.1650 -11.1650 -4.4973 -4.4973 -3.3130 -3.3130 -3.1887 -3.1887 -2.7879 -2.7879 -2.5683 -2.5683 -2.5035 -2.5035 -1.3145 -1.3145 -1.3028 -1.3028 -1.1257 -1.1257 -0.9412 -0.9412 -0.7381 -0.7381 -0.5015 -0.5015 -0.1846 -0.1846 -0.1087 -0.1087 0.0424 0.0424 0.1392 0.1392 0.2102 0.2102 0.3117 0.3117 0.3469 0.3469 0.4570 0.4570 0.5414 0.5414 0.5970 0.5970 0.7829 0.7829 0.8066 0.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.7256 0.7256 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.2449 ( 18742 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9243 -14.9243 -14.4543 -14.4543 -12.7357 -12.7357 -12.6842 -12.6842 -11.4249 -11.4249 -11.3693 -11.3693 -11.3550 -11.3550 -11.1624 -11.1624 -4.2908 -4.2908 -3.2925 -3.2925 -3.2206 -3.2206 -2.9935 -2.9935 -2.8429 -2.8429 -2.6818 -2.6818 -1.3654 -1.3654 -1.2020 -1.2020 -0.9105 -0.9105 -0.8571 -0.8571 -0.7031 -0.7031 -0.6307 -0.6307 -0.3155 -0.3155 -0.1928 -0.1928 0.1377 0.1377 0.2894 0.2894 0.3408 0.3408 0.3588 0.3588 0.3664 0.3664 0.5547 0.5547 0.6653 0.6653 0.6745 0.6745 0.7367 0.7367 0.8210 0.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.8060 0.8060 0.5248 0.5248 0.3869 0.3869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243 0.4899 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9204 -14.9204 -14.4556 -14.4556 -12.7278 -12.7278 -12.6910 -12.6910 -11.4397 -11.4397 -11.3664 -11.3664 -11.3590 -11.3590 -11.1606 -11.1606 -4.2789 -4.2789 -3.2655 -3.2655 -3.1957 -3.1957 -2.9785 -2.9785 -2.7741 -2.7741 -2.6537 -2.6537 -1.2625 -1.2625 -1.1895 -1.1895 -0.9808 -0.9808 -0.8646 -0.8646 -0.7898 -0.7898 -0.6944 -0.6944 -0.2694 -0.2694 -0.1935 -0.1935 0.1376 0.1376 0.2228 0.2228 0.3087 0.3087 0.3198 0.3198 0.3483 0.3483 0.5485 0.5485 0.5823 0.5823 0.6508 0.6508 0.7134 0.7134 0.7944 0.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.9509 0.9509 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4243-0.0000 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9267 -14.9267 -14.4534 -14.4534 -12.7404 -12.7404 -12.6800 -12.6800 -11.4195 -11.4195 -11.3609 -11.3609 -11.3586 -11.3586 -11.1639 -11.1639 -4.2975 -4.2975 -3.3024 -3.3024 -3.2427 -3.2427 -2.9826 -2.9826 -2.8532 -2.8532 -2.7698 -2.7698 -1.3886 -1.3886 -1.0622 -1.0622 -1.0062 -1.0062 -0.8585 -0.8585 -0.7108 -0.7108 -0.6512 -0.6512 -0.2451 -0.2451 -0.0070 -0.0070 0.0748 0.0748 0.2534 0.2534 0.2991 0.2991 0.3723 0.3723 0.3775 0.3775 0.5859 0.5859 0.6339 0.6339 0.7306 0.7306 0.7455 0.7455 0.7888 0.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9889 0.9889 0.2901 0.2901 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.1225 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0024 -15.0024 -14.3579 -14.3579 -12.7810 -12.7810 -12.6477 -12.6477 -11.4176 -11.4176 -11.3541 -11.3541 -11.3463 -11.3463 -11.1720 -11.1720 -4.5431 -4.5431 -3.4058 -3.4058 -3.3480 -3.3480 -2.9102 -2.9102 -2.8385 -2.8385 -2.5499 -2.5499 -1.6299 -1.6299 -1.0977 -1.0977 -0.9976 -0.9976 -0.8215 -0.8215 -0.7494 -0.7494 -0.5079 -0.5079 -0.1996 -0.1996 -0.0138 -0.0138 0.2132 0.2132 0.3665 0.3665 0.3931 0.3931 0.4107 0.4107 0.5543 0.5543 0.5652 0.5652 0.6213 0.6213 0.7447 0.7447 0.8015 0.8015 0.8314 0.8314 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.3855 0.3855 0.0814 0.0814 0.0237 0.0237 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.0707 0.3674 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9941 -14.9941 -14.3599 -14.3599 -12.7727 -12.7727 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0.6124 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9889 -14.9889 -14.3611 -14.3611 -12.7676 -12.7676 -12.6546 -12.6546 -11.4764 -11.4764 -11.3563 -11.3563 -11.3542 -11.3542 -11.1650 -11.1650 -4.4973 -4.4973 -3.3130 -3.3130 -3.1887 -3.1887 -2.7879 -2.7879 -2.5683 -2.5683 -2.5035 -2.5035 -1.3145 -1.3145 -1.3028 -1.3028 -1.1257 -1.1257 -0.9412 -0.9412 -0.7381 -0.7381 -0.5015 -0.5015 -0.1846 -0.1846 -0.1087 -0.1087 0.0424 0.0424 0.1392 0.1392 0.2102 0.2102 0.3117 0.3117 0.3469 0.3469 0.4570 0.4570 0.5414 0.5414 0.5970 0.5970 0.7829 0.7829 0.8066 0.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.7256 0.7256 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.2449 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9267 -14.9267 -14.4534 -14.4534 -12.7404 -12.7404 -12.6800 -12.6800 -11.4195 -11.4195 -11.3609 -11.3609 -11.3586 -11.3586 -11.1639 -11.1639 -4.2975 -4.2975 -3.3024 -3.3024 -3.2427 -3.2427 -2.9826 -2.9826 -2.8532 -2.8532 -2.7698 -2.7698 -1.3886 -1.3886 -1.0622 -1.0622 -1.0062 -1.0062 -0.8585 -0.8585 -0.7108 -0.7108 -0.6512 -0.6512 -0.2451 -0.2451 -0.0070 -0.0070 0.0748 0.0748 0.2534 0.2534 0.2991 0.2991 0.3723 0.3723 0.3775 0.3775 0.5859 0.5859 0.6340 0.6340 0.7306 0.7306 0.7455 0.7455 0.7888 0.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9889 0.9889 0.2901 0.2901 0.2185 0.2185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828 0.4899 ( 18786 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9221 -14.9221 -14.4533 -14.4533 -12.7368 -12.7368 -12.6902 -12.6902 -11.4437 -11.4437 -11.3505 -11.3505 -11.3498 -11.3498 -11.1690 -11.1690 -4.2854 -4.2854 -3.2616 -3.2616 -3.1907 -3.1907 -2.9474 -2.9474 -2.7802 -2.7802 -2.6663 -2.6663 -1.2903 -1.2903 -1.1527 -1.1527 -1.1016 -1.1016 -0.9385 -0.9385 -0.8351 -0.8351 -0.7376 -0.7376 -0.2280 -0.2280 -0.0495 -0.0495 0.0666 0.0666 0.2057 0.2057 0.2382 0.2382 0.3979 0.3979 0.4538 0.4538 0.5210 0.5210 0.6091 0.6091 0.6782 0.6782 0.7148 0.7148 0.7673 0.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0586 0.0586 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.2828-0.0000 ( 18745 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9296 -14.9296 -14.4533 -14.4533 -12.7427 -12.7427 -12.6736 -12.6736 -11.4000 -11.4000 -11.3679 -11.3679 -11.3677 -11.3677 -11.1613 -11.1613 -4.3042 -4.3042 -3.3280 -3.3280 -3.2712 -3.2712 -2.9761 -2.9761 -2.8982 -2.8982 -2.8616 -2.8616 -1.4357 -1.4357 -1.0124 -1.0124 -0.9555 -0.9555 -0.7088 -0.7088 -0.6987 -0.6987 -0.6615 -0.6615 -0.0257 -0.0257 0.0309 0.0309 0.0363 0.0363 0.0903 0.0903 0.3235 0.3235 0.3338 0.3338 0.3931 0.3931 0.6045 0.6045 0.6095 0.6095 0.7215 0.7215 0.7884 0.7884 0.8019 0.8019 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9369 0.9369 0.8739 0.8739 0.0815 0.0815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.3674 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9204 -14.9204 -14.4556 -14.4556 -12.7278 -12.7278 -12.6910 -12.6910 -11.4397 -11.4397 -11.3664 -11.3664 -11.3590 -11.3590 -11.1606 -11.1606 -4.2789 -4.2789 -3.2655 -3.2655 -3.1957 -3.1957 -2.9785 -2.9785 -2.7741 -2.7741 -2.6537 -2.6537 -1.2625 -1.2625 -1.1895 -1.1895 -0.9808 -0.9808 -0.8646 -0.8646 -0.7898 -0.7898 -0.6944 -0.6944 -0.2694 -0.2694 -0.1935 -0.1935 0.1376 0.1376 0.2228 0.2228 0.3087 0.3087 0.3198 0.3198 0.3483 0.3483 0.5485 0.5485 0.5823 0.5823 0.6508 0.6508 0.7134 0.7134 0.7944 0.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.9509 0.9509 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950 0.6124 ( 18786 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9221 -14.9221 -14.4533 -14.4533 -12.7368 -12.7368 -12.6902 -12.6902 -11.4437 -11.4437 -11.3505 -11.3505 -11.3498 -11.3498 -11.1690 -11.1690 -4.2854 -4.2854 -3.2616 -3.2616 -3.1906 -3.1906 -2.9474 -2.9474 -2.7802 -2.7802 -2.6663 -2.6663 -1.2903 -1.2903 -1.1527 -1.1527 -1.1016 -1.1016 -0.9385 -0.9385 -0.8351 -0.8351 -0.7376 -0.7376 -0.2280 -0.2280 -0.0495 -0.0495 0.0666 0.0666 0.2057 0.2057 0.2382 0.2382 0.3979 0.3979 0.4538 0.4538 0.5210 0.5210 0.6091 0.6091 0.6782 0.6782 0.7148 0.7148 0.7673 0.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0586 0.0586 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4950-0.1225 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9178 -14.9178 -14.4592 -14.4592 -12.7127 -12.7127 -12.6925 -12.6925 -11.4338 -11.4338 -11.3850 -11.3850 -11.3787 -11.3787 -11.1492 -11.1492 -4.2678 -4.2678 -3.2681 -3.2681 -3.2058 -3.2058 -2.9686 -2.9686 -2.7908 -2.7908 -2.7019 -2.7019 -1.1522 -1.1522 -1.0507 -1.0507 -0.8771 -0.8771 -0.8266 -0.8266 -0.7523 -0.7523 -0.6922 -0.6922 -0.2193 -0.2193 -0.1461 -0.1461 0.0580 0.0580 0.1653 0.1653 0.1940 0.1940 0.2497 0.2497 0.3031 0.3031 0.4936 0.4936 0.5675 0.5675 0.6503 0.6503 0.6711 0.6711 0.7469 0.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9851 0.9851 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.1225 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9941 -14.9941 -14.3599 -14.3599 -12.7727 -12.7727 -12.6520 -12.6520 -11.4549 -11.4549 -11.3577 -11.3577 -11.3487 -11.3487 -11.1669 -11.1669 -4.5147 -4.5147 -3.3471 -3.3471 -3.2552 -3.2552 -2.8308 -2.8308 -2.6917 -2.6917 -2.5177 -2.5177 -1.4823 -1.4823 -1.2037 -1.2037 -0.9923 -0.9923 -0.9606 -0.9606 -0.7280 -0.7280 -0.4723 -0.4723 -0.2336 -0.2336 -0.0912 -0.0912 0.0926 0.0926 0.2501 0.2501 0.2887 0.2887 0.3780 0.3780 0.4739 0.4739 0.5172 0.5172 0.5499 0.5499 0.6238 0.6238 0.7644 0.7644 0.8273 0.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9948 0.9948 0.2122 0.2122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536 0.3674 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9872 -14.9872 -14.3636 -14.3636 -12.7570 -12.7570 -12.6525 -12.6525 -11.4696 -11.4696 -11.3835 -11.3835 -11.3681 -11.3681 -11.1508 -11.1508 -4.4891 -4.4891 -3.3040 -3.3040 -3.2228 -3.2228 -2.7488 -2.7488 -2.6656 -2.6656 -2.4726 -2.4726 -1.3579 -1.3579 -1.1761 -1.1761 -0.8881 -0.8881 -0.8481 -0.8481 -0.7254 -0.7254 -0.4687 -0.4687 -0.2700 -0.2700 -0.2612 -0.2612 0.0724 0.0724 0.2048 0.2048 0.2386 0.2386 0.3043 0.3043 0.3132 0.3132 0.4324 0.4324 0.4744 0.4744 0.6065 0.6065 0.6171 0.6171 0.7925 0.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9838 0.9838 0.9693 0.9693 0.0049 0.0049 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.3536-0.6124 ( 18783 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9830 -14.9830 -14.3658 -14.3658 -12.7470 -12.7470 -12.6529 -12.6529 -11.4816 -11.4816 -11.3880 -11.3880 -11.3867 -11.3867 -11.1430 -11.1430 -4.4735 -4.4735 -3.2768 -3.2768 -3.2018 -3.2018 -2.7215 -2.7215 -2.5969 -2.5969 -2.4795 -2.4795 -1.2001 -1.2001 -1.0813 -1.0813 -0.9540 -0.9540 -0.8209 -0.8209 -0.7194 -0.7194 -0.4901 -0.4901 -0.2260 -0.2260 -0.1959 -0.1959 -0.0254 -0.0254 0.0561 0.0561 0.1030 0.1030 0.2402 0.2402 0.2709 0.2709 0.3788 0.3788 0.4693 0.4693 0.5349 0.5349 0.6195 0.6195 0.7519 0.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.2026 0.2026 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.0000 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0351 -15.0351 -14.3087 -14.3087 -12.7943 -12.7943 -12.6372 -12.6372 -11.4416 -11.4416 -11.3451 -11.3451 -11.3449 -11.3449 -11.1741 -11.1741 -4.6441 -4.6441 -3.4286 -3.4286 -3.3575 -3.3575 -2.8792 -2.8792 -2.7722 -2.7722 -2.3170 -2.3170 -1.6634 -1.6634 -1.1429 -1.1429 -1.0084 -1.0084 -0.9301 -0.9301 -0.7734 -0.7734 -0.3567 -0.3567 -0.3356 -0.3356 -0.0051 -0.0051 0.3282 0.3282 0.3833 0.3833 0.3969 0.3969 0.4318 0.4318 0.4763 0.4763 0.5330 0.5330 0.5963 0.5963 0.7018 0.7018 0.7417 0.7417 0.8899 0.8899 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9131 0.9131 0.1542 0.1542 0.0628 0.0628 0.0051 0.0051 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.2449 ( 18745 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0298 -15.0298 -14.3104 -14.3104 -12.7863 -12.7863 -12.6378 -12.6378 -11.4603 -11.4603 -11.3650 -11.3650 -11.3477 -11.3477 -11.1643 -11.1643 -4.6238 -4.6238 -3.3887 -3.3887 -3.3091 -3.3091 -2.8064 -2.8064 -2.7177 -2.7177 -2.3035 -2.3035 -1.5768 -1.5768 -1.1971 -1.1971 -0.9314 -0.9314 -0.9182 -0.9182 -0.7807 -0.7807 -0.3279 -0.3279 -0.3098 -0.3098 -0.0973 -0.0973 0.1384 0.1384 0.3405 0.3405 0.3535 0.3535 0.4074 0.4074 0.4247 0.4247 0.5320 0.5320 0.5934 0.5934 0.6066 0.6066 0.6314 0.6314 0.8273 0.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.8086 0.8086 0.6204 0.6204 0.0301 0.0301 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000-0.1414 0.4899 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0212 -15.0212 -14.3131 -14.3131 -12.7729 -12.7729 -12.6387 -12.6387 -11.4939 -11.4939 -11.3756 -11.3756 -11.3661 -11.3661 -11.1531 -11.1531 -4.5919 -4.5919 -3.3284 -3.3284 -3.2169 -3.2169 -2.7338 -2.7338 -2.5567 -2.5567 -2.2818 -2.2818 -1.3930 -1.3930 -1.2174 -1.2174 -0.9900 -0.9900 -0.9307 -0.9307 -0.6639 -0.6639 -0.3149 -0.3149 -0.2550 -0.2550 -0.1581 -0.1581 -0.0441 -0.0441 0.1246 0.1246 0.1588 0.1588 0.3081 0.3081 0.3290 0.3290 0.3719 0.3719 0.5064 0.5064 0.5289 0.5289 0.6473 0.6473 0.8071 0.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.9078 0.9078 0.2971 0.2971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.2449 ( 18742 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9243 -14.9243 -14.4543 -14.4543 -12.7357 -12.7357 -12.6842 -12.6842 -11.4249 -11.4249 -11.3693 -11.3693 -11.3550 -11.3550 -11.1624 -11.1624 -4.2908 -4.2908 -3.2925 -3.2925 -3.2206 -3.2206 -2.9935 -2.9935 -2.8429 -2.8429 -2.6818 -2.6818 -1.3654 -1.3654 -1.2020 -1.2020 -0.9105 -0.9105 -0.8571 -0.8571 -0.7031 -0.7031 -0.6307 -0.6307 -0.3155 -0.3155 -0.1928 -0.1928 0.1377 0.1377 0.2894 0.2894 0.3408 0.3408 0.3588 0.3588 0.3664 0.3664 0.5547 0.5547 0.6653 0.6653 0.6745 0.6745 0.7367 0.7367 0.8210 0.8210 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9945 0.9945 0.8060 0.8060 0.5248 0.5248 0.3869 0.3869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414 0.4899 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9204 -14.9204 -14.4556 -14.4556 -12.7278 -12.7278 -12.6910 -12.6910 -11.4397 -11.4397 -11.3664 -11.3664 -11.3590 -11.3590 -11.1606 -11.1606 -4.2789 -4.2789 -3.2655 -3.2655 -3.1957 -3.1957 -2.9785 -2.9785 -2.7741 -2.7741 -2.6537 -2.6537 -1.2625 -1.2625 -1.1895 -1.1895 -0.9808 -0.9808 -0.8646 -0.8646 -0.7898 -0.7898 -0.6944 -0.6944 -0.2694 -0.2694 -0.1935 -0.1935 0.1376 0.1376 0.2228 0.2228 0.3087 0.3087 0.3198 0.3198 0.3483 0.3483 0.5485 0.5485 0.5823 0.5823 0.6508 0.6508 0.7134 0.7134 0.7944 0.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.9509 0.9509 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.1414-0.0000 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9267 -14.9267 -14.4534 -14.4534 -12.7404 -12.7404 -12.6800 -12.6800 -11.4195 -11.4195 -11.3609 -11.3609 -11.3586 -11.3586 -11.1639 -11.1639 -4.2975 -4.2975 -3.3024 -3.3024 -3.2427 -3.2427 -2.9826 -2.9826 -2.8532 -2.8532 -2.7698 -2.7698 -1.3886 -1.3886 -1.0622 -1.0622 -1.0062 -1.0062 -0.8585 -0.8585 -0.7108 -0.7108 -0.6512 -0.6512 -0.2451 -0.2451 -0.0070 -0.0070 0.0748 0.0748 0.2534 0.2534 0.2991 0.2991 0.3723 0.3723 0.3775 0.3775 0.5859 0.5859 0.6339 0.6339 0.7306 0.7306 0.7455 0.7455 0.7888 0.7888 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9996 0.9996 0.9889 0.9889 0.2901 0.2901 0.2184 0.2184 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.3674 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9204 -14.9204 -14.4556 -14.4556 -12.7278 -12.7278 -12.6910 -12.6910 -11.4397 -11.4397 -11.3664 -11.3664 -11.3590 -11.3590 -11.1606 -11.1606 -4.2789 -4.2789 -3.2655 -3.2655 -3.1957 -3.1957 -2.9785 -2.9785 -2.7741 -2.7741 -2.6537 -2.6537 -1.2625 -1.2625 -1.1895 -1.1895 -0.9808 -0.9808 -0.8646 -0.8646 -0.7898 -0.7898 -0.6944 -0.6944 -0.2694 -0.2694 -0.1935 -0.1935 0.1376 0.1376 0.2228 0.2228 0.3087 0.3087 0.3198 0.3198 0.3483 0.3483 0.5485 0.5485 0.5823 0.5823 0.6508 0.6508 0.7134 0.7134 0.7944 0.7944 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9777 0.9777 0.9509 0.9509 0.7055 0.7055 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536 0.6124 ( 18786 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9221 -14.9221 -14.4533 -14.4533 -12.7368 -12.7368 -12.6902 -12.6902 -11.4437 -11.4437 -11.3505 -11.3505 -11.3498 -11.3498 -11.1690 -11.1690 -4.2854 -4.2854 -3.2616 -3.2616 -3.1906 -3.1906 -2.9474 -2.9474 -2.7802 -2.7802 -2.6663 -2.6663 -1.2903 -1.2903 -1.1527 -1.1527 -1.1016 -1.1016 -0.9385 -0.9385 -0.8351 -0.8351 -0.7376 -0.7376 -0.2280 -0.2280 -0.0495 -0.0495 0.0666 0.0666 0.2057 0.2057 0.2382 0.2382 0.3979 0.3979 0.4538 0.4538 0.5210 0.5210 0.6091 0.6091 0.6782 0.6782 0.7148 0.7148 0.7673 0.7673 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.0586 0.0586 0.0010 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.3536-0.1225 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9178 -14.9178 -14.4592 -14.4592 -12.7127 -12.7127 -12.6925 -12.6925 -11.4338 -11.4338 -11.3850 -11.3850 -11.3787 -11.3787 -11.1492 -11.1492 -4.2678 -4.2678 -3.2681 -3.2681 -3.2058 -3.2058 -2.9686 -2.9686 -2.7908 -2.7908 -2.7019 -2.7019 -1.1522 -1.1522 -1.0507 -1.0507 -0.8771 -0.8771 -0.8266 -0.8266 -0.7523 -0.7523 -0.6922 -0.6922 -0.2193 -0.2193 -0.1461 -0.1461 0.0580 0.0580 0.1653 0.1653 0.1940 0.1940 0.2497 0.2497 0.3031 0.3031 0.4936 0.4936 0.5675 0.5675 0.6503 0.6503 0.6711 0.6711 0.7469 0.7469 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9851 0.9851 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.4899 ( 18767 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9889 -14.9889 -14.3611 -14.3611 -12.7676 -12.7676 -12.6546 -12.6546 -11.4764 -11.4764 -11.3563 -11.3563 -11.3543 -11.3543 -11.1650 -11.1650 -4.4973 -4.4973 -3.3130 -3.3130 -3.1887 -3.1887 -2.7879 -2.7879 -2.5683 -2.5683 -2.5035 -2.5035 -1.3145 -1.3145 -1.3028 -1.3028 -1.1257 -1.1257 -0.9412 -0.9412 -0.7381 -0.7381 -0.5015 -0.5015 -0.1846 -0.1846 -0.1087 -0.1087 0.0424 0.0424 0.1392 0.1392 0.2102 0.2102 0.3117 0.3117 0.3469 0.3469 0.4570 0.4570 0.5414 0.5414 0.5970 0.5970 0.7829 0.7829 0.8066 0.8066 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9724 0.9724 0.7257 0.7257 0.0008 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657 0.9798 ( 18783 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9830 -14.9830 -14.3658 -14.3658 -12.7470 -12.7470 -12.6529 -12.6529 -11.4816 -11.4816 -11.3880 -11.3880 -11.3867 -11.3867 -11.1430 -11.1430 -4.4735 -4.4735 -3.2768 -3.2768 -3.2018 -3.2018 -2.7215 -2.7215 -2.5969 -2.5969 -2.4795 -2.4795 -1.2001 -1.2001 -1.0813 -1.0813 -0.9540 -0.9540 -0.8209 -0.8209 -0.7194 -0.7194 -0.4901 -0.4901 -0.2260 -0.2260 -0.1959 -0.1959 -0.0253 -0.0253 0.0561 0.0561 0.1030 0.1030 0.2402 0.2402 0.2709 0.2709 0.3788 0.3788 0.4693 0.4693 0.5349 0.5349 0.6195 0.6195 0.7519 0.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.2026 0.2026 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000 0.5657-0.0000 ( 18780 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9793 -14.9793 -14.3687 -14.3687 -12.7339 -12.7339 -12.6519 -12.6519 -11.4848 -11.4848 -11.4060 -11.4060 -11.4058 -11.4058 -11.1324 -11.1324 -4.4590 -4.4590 -3.2624 -3.2624 -3.1999 -3.1999 -2.6729 -2.6729 -2.5923 -2.5923 -2.4988 -2.4988 -1.1007 -1.1007 -0.8377 -0.8377 -0.7854 -0.7854 -0.7114 -0.7114 -0.7076 -0.7076 -0.6593 -0.6593 -0.1861 -0.1861 -0.1530 -0.1530 -0.1527 -0.1527 -0.0142 -0.0142 -0.0031 -0.0031 0.1236 0.1236 0.1434 0.1434 0.3276 0.3276 0.3312 0.3312 0.6087 0.6087 0.6180 0.6180 0.6883 0.6883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9164 0.9164 0.8933 0.8933 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.0000 ( 18742 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0255 -15.0255 -14.3106 -14.3106 -12.7856 -12.7856 -12.6400 -12.6400 -11.4861 -11.4861 -11.3508 -11.3508 -11.3472 -11.3472 -11.1699 -11.1699 -4.6099 -4.6099 -3.3647 -3.3647 -3.2167 -3.2167 -2.8054 -2.8054 -2.5496 -2.5496 -2.2951 -2.2951 -1.4664 -1.4664 -1.3148 -1.3148 -1.1121 -1.1121 -0.9830 -0.9830 -0.6759 -0.6759 -0.3583 -0.3583 -0.2012 -0.2012 -0.1478 -0.1478 0.1045 0.1045 0.1663 0.1663 0.2060 0.2060 0.3162 0.3162 0.3827 0.3827 0.4412 0.4412 0.4584 0.4584 0.6643 0.6643 0.8168 0.8168 0.8705 0.8705 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9620 0.9620 0.1605 0.1605 0.0026 0.0026 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.2449 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0212 -15.0212 -14.3131 -14.3131 -12.7729 -12.7729 -12.6387 -12.6387 -11.4939 -11.4939 -11.3756 -11.3756 -11.3661 -11.3661 -11.1531 -11.1531 -4.5919 -4.5919 -3.3284 -3.3284 -3.2169 -3.2169 -2.7338 -2.7338 -2.5567 -2.5567 -2.2818 -2.2818 -1.3930 -1.3930 -1.2174 -1.2174 -0.9900 -0.9900 -0.9307 -0.9307 -0.6639 -0.6639 -0.3149 -0.3149 -0.2550 -0.2550 -0.1581 -0.1581 -0.0441 -0.0441 0.1246 0.1246 0.1588 0.1588 0.3081 0.3081 0.3290 0.3290 0.3719 0.3719 0.5064 0.5064 0.5289 0.5289 0.6473 0.6473 0.8071 0.8071 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9787 0.9787 0.9078 0.9078 0.2971 0.2971 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.2828 0.4899 ( 18780 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -15.0142 -15.0142 -14.3172 -14.3172 -12.7517 -12.7517 -12.6365 -12.6365 -11.5084 -11.5084 -11.4051 -11.4051 -11.3986 -11.3986 -11.1333 -11.1333 -4.5637 -4.5637 -3.2749 -3.2749 -3.2080 -3.2080 -2.6261 -2.6261 -2.5450 -2.5450 -2.2597 -2.2597 -1.2475 -1.2475 -1.0032 -1.0032 -0.8210 -0.8210 -0.7248 -0.7248 -0.6251 -0.6251 -0.4059 -0.4059 -0.2401 -0.2401 -0.2179 -0.2179 -0.1166 -0.1166 -0.0653 -0.0653 0.0643 0.0643 0.1061 0.1061 0.1746 0.1746 0.2328 0.2328 0.3077 0.3077 0.5505 0.5505 0.6013 0.6013 0.7272 0.7272 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9792 0.9792 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.1225 ( 18743 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9941 -14.9941 -14.3599 -14.3599 -12.7727 -12.7727 -12.6520 -12.6520 -11.4549 -11.4549 -11.3577 -11.3577 -11.3487 -11.3487 -11.1669 -11.1669 -4.5147 -4.5147 -3.3471 -3.3471 -3.2552 -3.2552 -2.8308 -2.8308 -2.6917 -2.6917 -2.5177 -2.5177 -1.4823 -1.4823 -1.2037 -1.2037 -0.9923 -0.9923 -0.9606 -0.9606 -0.7280 -0.7280 -0.4723 -0.4723 -0.2336 -0.2336 -0.0912 -0.0912 0.0926 0.0926 0.2501 0.2501 0.2887 0.2887 0.3780 0.3780 0.4739 0.4739 0.5172 0.5172 0.5499 0.5499 0.6238 0.6238 0.7644 0.7644 0.8273 0.8273 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9997 0.9997 0.9948 0.9948 0.2122 0.2122 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.3674 ( 18759 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9872 -14.9872 -14.3636 -14.3636 -12.7570 -12.7570 -12.6525 -12.6525 -11.4696 -11.4696 -11.3835 -11.3835 -11.3681 -11.3681 -11.1508 -11.1508 -4.4891 -4.4891 -3.3040 -3.3040 -3.2228 -3.2228 -2.7488 -2.7488 -2.6656 -2.6656 -2.4726 -2.4726 -1.3579 -1.3579 -1.1761 -1.1761 -0.8881 -0.8881 -0.8481 -0.8481 -0.7254 -0.7254 -0.4687 -0.4687 -0.2700 -0.2700 -0.2612 -0.2612 0.0724 0.0724 0.2048 0.2048 0.2386 0.2386 0.3043 0.3043 0.3132 0.3132 0.4324 0.4324 0.4744 0.4744 0.6065 0.6065 0.6171 0.6171 0.7925 0.7925 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9838 0.9838 0.9693 0.9693 0.0049 0.0049 0.0002 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.4000-0.0707 0.6124 ( 18783 PWs) bands (ev): -57.5747 -57.5747 -34.2930 -34.2930 -33.6608 -33.6608 -33.6153 -33.6153 -14.9830 -14.9830 -14.3658 -14.3658 -12.7470 -12.7470 -12.6529 -12.6529 -11.4816 -11.4816 -11.3880 -11.3880 -11.3867 -11.3867 -11.1430 -11.1430 -4.4735 -4.4735 -3.2768 -3.2768 -3.2018 -3.2018 -2.7215 -2.7215 -2.5969 -2.5969 -2.4795 -2.4795 -1.2001 -1.2001 -1.0813 -1.0813 -0.9540 -0.9540 -0.8209 -0.8209 -0.7194 -0.7194 -0.4901 -0.4901 -0.2260 -0.2260 -0.1959 -0.1959 -0.0254 -0.0254 0.0561 0.0561 0.1030 0.1030 0.2402 0.2402 0.2709 0.2709 0.3788 0.3788 0.4693 0.4693 0.5349 0.5349 0.6195 0.6195 0.7519 0.7519 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9986 0.9986 0.2026 0.2026 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 0.3601 ev ! total energy = -333.72722297 Ry Harris-Foulkes estimate = -333.72722298 Ry estimated scf accuracy < 3.0E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -140.79223904 Ry hartree contribution = 86.19699109 Ry xc contribution = -77.59016407 Ry ewald contribution = -201.54029806 Ry smearing contrib. (-TS) = -0.00151290 Ry convergence has been achieved in 18 iterations Writing output data file TixNClx4.save init_run : 4.05s CPU 4.21s WALL ( 1 calls) electrons : 244.10s CPU 246.63s WALL ( 1 calls) Called by init_run: wfcinit : 3.50s CPU 3.59s WALL ( 1 calls) potinit : 0.04s CPU 0.04s WALL ( 1 calls) Called by electrons: c_bands : 210.87s CPU 213.02s WALL ( 18 calls) sum_band : 31.46s CPU 31.81s WALL ( 18 calls) v_of_rho : 0.18s CPU 0.19s WALL ( 19 calls) v_h : 0.01s CPU 0.02s WALL ( 19 calls) v_xc : 0.17s CPU 0.18s WALL ( 19 calls) newd : 1.30s CPU 1.35s WALL ( 19 calls) mix_rho : 0.18s CPU 0.17s WALL ( 18 calls) Called by c_bands: init_us_2 : 0.79s CPU 0.85s WALL ( 1443 calls) cegterg : 200.01s CPU 201.86s WALL ( 702 calls) Called by sum_band: sum_band:bec : 3.46s CPU 3.44s WALL ( 702 calls) addusdens : 0.57s CPU 0.58s WALL ( 18 calls) Called by *egterg: h_psi : 132.56s CPU 134.28s WALL ( 3266 calls) s_psi : 6.99s CPU 6.99s WALL ( 3266 calls) g_psi : 0.26s CPU 0.27s WALL ( 2525 calls) cdiaghg : 39.58s CPU 39.71s WALL ( 3227 calls) cegterg:over : 7.61s CPU 7.68s WALL ( 2525 calls) cegterg:upda : 6.85s CPU 6.84s WALL ( 2525 calls) cegterg:last : 2.58s CPU 2.53s WALL ( 740 calls) cdiaghg:chol : 1.73s CPU 1.82s WALL ( 3227 calls) cdiaghg:inve : 1.17s CPU 1.14s WALL ( 3227 calls) cdiaghg:para : 2.09s CPU 2.23s WALL ( 6454 calls) Called by h_psi: h_psi:vloc : 115.10s CPU 116.86s WALL ( 3266 calls) h_psi:vnl : 17.12s CPU 17.05s WALL ( 3266 calls) add_vuspsi : 8.64s CPU 8.63s WALL ( 3266 calls) General routines calbec : 11.55s CPU 11.52s WALL ( 3968 calls) fft : 0.46s CPU 0.46s WALL ( 573 calls) ffts : 0.09s CPU 0.07s WALL ( 148 calls) fftw : 130.70s CPU 132.78s WALL ( 623264 calls) interpolate : 0.19s CPU 0.19s WALL ( 148 calls) Parallel routines fft_scatter : 77.26s CPU 78.65s WALL ( 623985 calls) PWSCF : 4m18.40s CPU 4m25.80s WALL This run was terminated on: 9:33:22 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=