Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 2:20:10 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 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 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 55 55 14 7252 7252 976 Max 56 56 15 7265 7265 990 Sum 3971 3971 1041 522625 522625 70827 bravais-lattice index = 14 lattice parameter (alat) = 15.7660 a.u. unit-cell volume = 10940.6839 (a.u.)^3 number of atoms/cell = 20 number of atomic types = 2 number of electrons = 128.00 number of Kohn-Sham states= 154 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 200.0000 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)= 15.765984 celldm(2)= 1.000599 celldm(3)= 2.790363 celldm(4)= -0.008727 celldm(5)= -0.010297 celldm(6)= -0.000698 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.000699 1.000599 0.000000 ) a(3) = ( -0.028733 -0.024370 2.790109 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000698 0.010304 ) b(2) = ( 0.000000 0.999401 0.008729 ) b(3) = ( 0.000000 0.000000 0.358409 ) PseudoPot. # 1 for Zr read from file: /users/gautes/Pseudo/Zr.rel-pbe-n-nc.UPF MD5 check sum: 453101d5cee66cf3691e2371f73c5d7d Pseudo is Norm-conserving + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1225 points, 4 beta functions with: l(1) = 1 l(2) = 1 l(3) = 2 l(4) = 2 PseudoPot. # 2 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 Zr 4.00 91.22400 Zr( 1.00) I 7.00 126.90450 I( 1.00) 2 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 14 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1194697), wk = 0.0740741 k( 3) = ( 0.0000000 0.3331338 0.0029098), wk = 0.0740741 k( 4) = ( 0.0000000 0.3331338 0.1223794), wk = 0.0740741 k( 5) = ( 0.0000000 0.3331338 -0.1165599), wk = 0.0740741 k( 6) = ( 0.3333333 0.0002327 0.0034348), wk = 0.0740741 k( 7) = ( 0.3333333 0.0002327 0.1229044), wk = 0.0740741 k( 8) = ( 0.3333333 0.0002327 -0.1160349), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333665 0.0063445), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333665 0.1258142), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333665 -0.1131251), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3329011 0.0005250), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3329011 0.1199947), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3329011 -0.1189447), wk = 0.0740741 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0740741 k( 5) = ( 0.0000000 0.3333333 -0.3333333), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0740741 k( 7) = ( 0.3333333 -0.0000000 0.3333333), wk = 0.0740741 k( 8) = ( 0.3333333 -0.0000000 -0.3333333), wk = 0.0740741 k( 9) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 0.3333333 0.3333333), wk = 0.0740741 k( 11) = ( 0.3333333 0.3333333 -0.3333333), wk = 0.0740741 k( 12) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 13) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.0740741 k( 14) = ( 0.3333333 -0.3333333 -0.3333333), wk = 0.0740741 Dense grid: 522625 G-vectors FFT dimensions: ( 72, 72, 200) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.34 Mb ( 1848, 154) NL pseudopotentials 8.57 Mb ( 924, 608) Each V/rho on FFT grid 0.24 Mb ( 15552) Each G-vector array 0.06 Mb ( 7263) G-vector shells 0.05 Mb ( 7164) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 17.37 Mb ( 1848, 616) Each subspace H/S matrix 0.16 Mb ( 102, 102) Each matrix 2.86 Mb ( 608, 2, 154) Arrays for rho mixing 1.90 Mb ( 15552, 8) Initial potential from superposition of free atoms Check: negative starting charge= -0.000508 starting charge 127.99008, renormalised to 128.00000 negative rho (up, down): 5.079E-04 0.000E+00 Starting wfc are 200 randomized atomic wfcs total cpu time spent up to now is 14.9 secs per-process dynamical memory: 118.8 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.62E-04, avg # of iterations = 2.0 negative rho (up, down): 4.056E-04 0.000E+00 total cpu time spent up to now is 78.2 secs total energy = -574.30582306 Ry Harris-Foulkes estimate = -574.66397159 Ry estimated scf accuracy < 0.54838400 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 4.0 negative rho (up, down): 3.904E-04 0.000E+00 total cpu time spent up to now is 127.4 secs total energy = -573.11276996 Ry Harris-Foulkes estimate = -575.12690757 Ry estimated scf accuracy < 10.38891145 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.28E-04, avg # of iterations = 5.0 negative rho (up, down): 3.767E-04 0.000E+00 total cpu time spent up to now is 169.6 secs total energy = -574.50646159 Ry Harris-Foulkes estimate = -574.60387643 Ry estimated scf accuracy < 0.44045156 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.44E-04, avg # of iterations = 1.8 negative rho (up, down): 3.738E-04 0.000E+00 total cpu time spent up to now is 197.2 secs total energy = -574.51898849 Ry Harris-Foulkes estimate = -574.56385350 Ry estimated scf accuracy < 0.22272562 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.74E-04, avg # of iterations = 1.0 negative rho (up, down): 3.750E-04 0.000E+00 total cpu time spent up to now is 224.2 secs total energy = -574.52452817 Ry Harris-Foulkes estimate = -574.53840627 Ry estimated scf accuracy < 0.09626752 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.52E-05, avg # of iterations = 1.0 negative rho (up, down): 3.773E-04 0.000E+00 total cpu time spent up to now is 251.2 secs total energy = -574.52147470 Ry Harris-Foulkes estimate = -574.52881530 Ry estimated scf accuracy < 0.04652906 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.64E-05, avg # of iterations = 3.1 negative rho (up, down): 3.783E-04 0.000E+00 total cpu time spent up to now is 282.0 secs total energy = -574.52627975 Ry Harris-Foulkes estimate = -574.52709501 Ry estimated scf accuracy < 0.00770810 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.02E-06, avg # of iterations = 7.4 negative rho (up, down): 3.789E-04 0.000E+00 total cpu time spent up to now is 322.4 secs total energy = -574.52644941 Ry Harris-Foulkes estimate = -574.52717686 Ry estimated scf accuracy < 0.00357494 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.79E-06, avg # of iterations = 6.2 negative rho (up, down): 3.796E-04 0.000E+00 total cpu time spent up to now is 355.7 secs total energy = -574.52655707 Ry Harris-Foulkes estimate = -574.52671941 Ry estimated scf accuracy < 0.00097479 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.62E-07, avg # of iterations = 3.9 negative rho (up, down): 3.799E-04 0.000E+00 total cpu time spent up to now is 387.1 secs total energy = -574.52658265 Ry Harris-Foulkes estimate = -574.52663748 Ry estimated scf accuracy < 0.00027467 Ry iteration # 11 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 3.7 negative rho (up, down): 3.799E-04 0.000E+00 total cpu time spent up to now is 419.2 secs total energy = -574.52661218 Ry Harris-Foulkes estimate = -574.52662600 Ry estimated scf accuracy < 0.00005924 Ry iteration # 12 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.63E-08, avg # of iterations = 3.4 negative rho (up, down): 3.798E-04 0.000E+00 total cpu time spent up to now is 452.8 secs total energy = -574.52662086 Ry Harris-Foulkes estimate = -574.52662313 Ry estimated scf accuracy < 0.00000629 Ry iteration # 13 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.91E-09, avg # of iterations = 4.8 negative rho (up, down): 3.798E-04 0.000E+00 total cpu time spent up to now is 494.9 secs total energy = -574.52662307 Ry Harris-Foulkes estimate = -574.52662344 Ry estimated scf accuracy < 0.00000099 Ry iteration # 14 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.72E-10, avg # of iterations = 2.0 negative rho (up, down): 3.797E-04 0.000E+00 total cpu time spent up to now is 528.9 secs total energy = -574.52662327 Ry Harris-Foulkes estimate = -574.52662330 Ry estimated scf accuracy < 0.00000010 Ry iteration # 15 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.96E-11, avg # of iterations = 2.3 negative rho (up, down): 3.797E-04 0.000E+00 total cpu time spent up to now is 563.9 secs total energy = -574.52662329 Ry Harris-Foulkes estimate = -574.52662330 Ry estimated scf accuracy < 0.00000002 Ry iteration # 16 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.37E-11, avg # of iterations = 3.3 negative rho (up, down): 3.797E-04 0.000E+00 total cpu time spent up to now is 600.8 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 65319 PWs) bands (ev): -13.7885 -13.7885 -13.5480 -13.5480 -13.2691 -13.2691 -13.2492 -13.2492 -13.2420 -13.2420 -13.2004 -13.2004 -13.0168 -13.0168 -13.0057 -13.0057 -12.9234 -12.9234 -12.8619 -12.8619 -12.8485 -12.8485 -12.8422 -12.8422 -12.7657 -12.7657 -12.7636 -12.7636 -11.9681 -11.9681 -11.9664 -11.9664 -5.3005 -5.3005 -5.2204 -5.2204 -5.0334 -5.0334 -5.0226 -5.0226 -4.7294 -4.7294 -4.6871 -4.6871 -4.5621 -4.5621 -4.3878 -4.3878 -4.3848 -4.3848 -4.2980 -4.2980 -4.2278 -4.2278 -4.1283 -4.1283 -4.0872 -4.0872 -3.9344 -3.9344 -3.9143 -3.9143 -3.7349 -3.7349 -3.6747 -3.6747 -3.5431 -3.5431 -3.5388 -3.5388 -3.4184 -3.4184 -3.4013 -3.4013 -3.2255 -3.2255 -3.2172 -3.2172 -3.1449 -3.1449 -3.0074 -3.0074 -2.9954 -2.9954 -2.9359 -2.9359 -2.8195 -2.8195 -2.8060 -2.8060 -2.6752 -2.6752 -2.6502 -2.6502 -2.5608 -2.5608 -2.5204 -2.5204 -2.3910 -2.3910 -2.3866 -2.3866 -2.2966 -2.2966 -2.2443 -2.2443 -2.1202 -2.1202 -2.0159 -2.0159 -1.8622 -1.8622 -1.7652 -1.7652 -1.6855 -1.6855 -1.5552 -1.5552 -1.5115 -1.5115 -1.4698 -1.4698 -1.3426 -1.3426 -1.0337 -1.0337 -0.9990 -0.9990 0.0691 0.0691 0.1024 0.1024 0.3450 0.3450 0.3624 0.3624 0.4669 0.4669 0.4678 0.4678 0.5303 0.5303 0.5678 0.5678 0.6236 0.6236 0.6277 0.6277 0.7057 0.7057 0.7152 0.7152 0.9213 0.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1195 ( 65315 PWs) bands (ev): -13.7885 -13.7885 -13.5480 -13.5480 -13.2691 -13.2691 -13.2492 -13.2492 -13.2420 -13.2420 -13.2004 -13.2004 -13.0168 -13.0168 -13.0057 -13.0057 -12.9234 -12.9234 -12.8619 -12.8619 -12.8485 -12.8485 -12.8422 -12.8422 -12.7657 -12.7657 -12.7636 -12.7636 -11.9681 -11.9681 -11.9664 -11.9664 -5.3005 -5.3005 -5.2204 -5.2204 -5.0334 -5.0334 -5.0226 -5.0226 -4.7294 -4.7294 -4.6871 -4.6871 -4.5621 -4.5621 -4.3878 -4.3878 -4.3848 -4.3848 -4.2980 -4.2980 -4.2278 -4.2278 -4.1283 -4.1283 -4.0872 -4.0872 -3.9344 -3.9344 -3.9143 -3.9143 -3.7349 -3.7349 -3.6747 -3.6747 -3.5431 -3.5431 -3.5388 -3.5388 -3.4184 -3.4184 -3.4013 -3.4013 -3.2255 -3.2255 -3.2172 -3.2172 -3.1449 -3.1449 -3.0074 -3.0074 -2.9954 -2.9954 -2.9359 -2.9359 -2.8195 -2.8195 -2.8060 -2.8060 -2.6752 -2.6752 -2.6502 -2.6502 -2.5608 -2.5608 -2.5204 -2.5204 -2.3910 -2.3910 -2.3866 -2.3866 -2.2966 -2.2966 -2.2443 -2.2443 -2.1202 -2.1202 -2.0159 -2.0159 -1.8622 -1.8622 -1.7652 -1.7652 -1.6855 -1.6855 -1.5552 -1.5552 -1.5115 -1.5115 -1.4698 -1.4698 -1.3426 -1.3426 -1.0337 -1.0337 -0.9990 -0.9990 0.0691 0.0691 0.1024 0.1024 0.3450 0.3450 0.3624 0.3624 0.4669 0.4669 0.4677 0.4677 0.5303 0.5303 0.5678 0.5678 0.6236 0.6236 0.6277 0.6277 0.7057 0.7057 0.7152 0.7152 0.9213 0.9213 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3331 0.0029 ( 65322 PWs) bands (ev): -13.7259 -13.7259 -13.5530 -13.5530 -13.3247 -13.3247 -13.2735 -13.2735 -13.2313 -13.2313 -13.1919 -13.1919 -13.0274 -13.0274 -13.0168 -13.0168 -12.8981 -12.8981 -12.8524 -12.8524 -12.8494 -12.8494 -12.8366 -12.8366 -12.8031 -12.8031 -12.7541 -12.7541 -11.9744 -11.9744 -11.9728 -11.9728 -5.2264 -5.2264 -5.0848 -5.0848 -4.9551 -4.9551 -4.8791 -4.8791 -4.6977 -4.6977 -4.6085 -4.6085 -4.4700 -4.4700 -4.4060 -4.4060 -4.3523 -4.3523 -4.2972 -4.2972 -4.2161 -4.2161 -4.0950 -4.0950 -4.0580 -4.0580 -3.9464 -3.9464 -3.8653 -3.8653 -3.8200 -3.8200 -3.7153 -3.7153 -3.6579 -3.6579 -3.5572 -3.5572 -3.4820 -3.4820 -3.3985 -3.3985 -3.3105 -3.3105 -3.2321 -3.2321 -3.1613 -3.1613 -3.1057 -3.1057 -3.0237 -3.0237 -2.9304 -2.9304 -2.8160 -2.8160 -2.7408 -2.7408 -2.6871 -2.6871 -2.6264 -2.6264 -2.5585 -2.5585 -2.5181 -2.5181 -2.4063 -2.4063 -2.3622 -2.3622 -2.3154 -2.3154 -2.2136 -2.2136 -2.1501 -2.1501 -2.0673 -2.0673 -1.9453 -1.9453 -1.8795 -1.8795 -1.8003 -1.8003 -1.7241 -1.7241 -1.6601 -1.6601 -1.5524 -1.5524 -1.4946 -1.4946 -1.1860 -1.1860 -1.1547 -1.1547 0.0904 0.0904 0.1462 0.1462 0.3313 0.3313 0.4051 0.4051 0.4665 0.4665 0.4911 0.4911 0.5714 0.5714 0.5987 0.5987 0.6205 0.6205 0.6563 0.6563 0.7288 0.7288 0.7945 0.7945 0.9047 0.9047 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3331 0.1224 ( 65306 PWs) bands (ev): -13.7259 -13.7259 -13.5530 -13.5530 -13.3247 -13.3247 -13.2735 -13.2735 -13.2313 -13.2313 -13.1919 -13.1919 -13.0274 -13.0274 -13.0168 -13.0168 -12.8981 -12.8981 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0.5987 0.6205 0.6205 0.6563 0.6563 0.7288 0.7288 0.7945 0.7945 0.9048 0.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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-2.6264 -2.5585 -2.5585 -2.5181 -2.5181 -2.4063 -2.4063 -2.3622 -2.3622 -2.3154 -2.3154 -2.2136 -2.2136 -2.1501 -2.1501 -2.0673 -2.0673 -1.9453 -1.9453 -1.8795 -1.8795 -1.8003 -1.8003 -1.7241 -1.7241 -1.6601 -1.6601 -1.5524 -1.5524 -1.4946 -1.4946 -1.1860 -1.1860 -1.1547 -1.1547 0.0904 0.0904 0.1462 0.1462 0.3313 0.3313 0.4050 0.4050 0.4665 0.4665 0.4911 0.4911 0.5714 0.5714 0.5987 0.5987 0.6205 0.6205 0.6563 0.6563 0.7288 0.7288 0.7945 0.7945 0.9048 0.9048 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0002 0.0034 ( 65342 PWs) bands (ev): -13.7568 -13.7568 -13.5304 -13.5304 -13.2633 -13.2633 -13.2529 -13.2529 -13.2488 -13.2488 -13.2025 -13.2025 -13.0392 -13.0392 -12.9899 -12.9899 -12.9547 -12.9547 -12.9203 -12.9203 -12.8608 -12.8608 -12.7865 -12.7865 -12.7701 -12.7701 -12.7680 -12.7680 -11.9714 -11.9714 -11.9701 -11.9701 -5.2458 -5.2458 -5.1044 -5.1044 -4.9604 -4.9604 -4.9019 -4.9019 -4.7045 -4.7045 -4.6511 -4.6511 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1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.0002 0.1229 ( 65307 PWs) bands 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-1.5314 -1.5314 -1.4678 -1.4678 -1.1535 -1.1535 -1.1258 -1.1258 0.0515 0.0515 0.1386 0.1386 0.3295 0.3295 0.3519 0.3519 0.4335 0.4335 0.4924 0.4924 0.5549 0.5549 0.5920 0.5920 0.6498 0.6498 0.7060 0.7060 0.7356 0.7356 0.7679 0.7679 0.9338 0.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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-3.3918 -3.3918 -3.3423 -3.3423 -3.2770 -3.2770 -3.2118 -3.2118 -3.1049 -3.1049 -3.0156 -3.0156 -2.9497 -2.9497 -2.8748 -2.8748 -2.8010 -2.8010 -2.7371 -2.7371 -2.6483 -2.6483 -2.5993 -2.5993 -2.5117 -2.5117 -2.4004 -2.4004 -2.3406 -2.3406 -2.3007 -2.3007 -2.2174 -2.2174 -2.1481 -2.1481 -2.0603 -2.0603 -1.9304 -1.9304 -1.8876 -1.8876 -1.7761 -1.7761 -1.7329 -1.7329 -1.6602 -1.6602 -1.5314 -1.5314 -1.4678 -1.4678 -1.1535 -1.1535 -1.1258 -1.1258 0.0515 0.0515 0.1386 0.1386 0.3295 0.3295 0.3519 0.3519 0.4335 0.4335 0.4924 0.4924 0.5549 0.5549 0.5920 0.5920 0.6498 0.6498 0.7060 0.7060 0.7356 0.7356 0.7679 0.7679 0.9338 0.9338 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3334 0.0063 ( 65323 PWs) bands (ev): -13.6996 -13.6996 -13.5372 -13.5372 -13.3155 -13.3155 -13.2733 -13.2733 -13.2330 -13.2330 -13.1915 -13.1915 -13.0275 -13.0275 -12.9982 -12.9982 -12.9349 -12.9349 -12.9085 -12.9085 -12.8744 -12.8744 -12.8363 -12.8363 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0.8993 0.9401 0.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3334 0.1258 ( 65354 PWs) bands (ev): -13.6996 -13.6996 -13.5372 -13.5372 -13.3155 -13.3155 -13.2733 -13.2733 -13.2330 -13.2330 -13.1915 -13.1915 -13.0275 -13.0275 -12.9982 -12.9982 -12.9349 -12.9349 -12.9085 -12.9085 -12.8744 -12.8744 -12.8363 -12.8363 -12.7822 -12.7822 -12.7456 -12.7456 -11.9779 -11.9779 -11.9772 -11.9772 -5.1430 -5.1430 -4.9997 -4.9997 -4.8872 -4.8872 -4.8138 -4.8138 -4.6736 -4.6736 -4.5669 -4.5669 -4.4074 -4.4074 -4.3442 -4.3442 -4.2923 -4.2923 -4.2467 -4.2467 -4.1807 -4.1807 -4.0601 -4.0601 -4.0098 -4.0098 -3.9348 -3.9348 -3.8687 -3.8687 -3.7632 -3.7632 -3.7003 -3.7003 -3.5859 -3.5859 -3.5352 -3.5352 -3.4400 -3.4400 -3.3952 -3.3952 -3.2834 -3.2834 -3.2555 -3.2555 -3.1783 -3.1783 -3.1086 -3.1086 -3.0560 -3.0560 -2.9848 -2.9848 -2.8994 -2.8994 -2.8489 -2.8489 -2.7734 -2.7734 -2.6989 -2.6989 -2.6298 -2.6298 -2.5824 -2.5824 -2.5145 -2.5145 -2.3903 -2.3903 -2.3436 -2.3436 -2.2622 -2.2622 -2.1996 -2.1996 -2.1263 -2.1263 -2.0812 -2.0812 -2.0150 -2.0150 -1.9350 -1.9350 -1.8788 -1.8788 -1.7495 -1.7495 -1.5857 -1.5857 -1.5189 -1.5189 -1.3326 -1.3326 -1.2809 -1.2809 0.0435 0.0435 0.1489 0.1489 0.2843 0.2843 0.3919 0.3919 0.4410 0.4410 0.4992 0.4992 0.5622 0.5622 0.6190 0.6190 0.7914 0.7914 0.8120 0.8120 0.8361 0.8361 0.8993 0.8993 0.9401 0.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3334-0.1131 ( 65317 PWs) bands (ev): -13.6996 -13.6996 -13.5372 -13.5372 -13.3155 -13.3155 -13.2733 -13.2733 -13.2330 -13.2330 -13.1915 -13.1915 -13.0275 -13.0275 -12.9982 -12.9982 -12.9349 -12.9349 -12.9085 -12.9085 -12.8744 -12.8744 -12.8363 -12.8363 -12.7822 -12.7822 -12.7456 -12.7456 -11.9779 -11.9779 -11.9772 -11.9772 -5.1430 -5.1430 -4.9997 -4.9997 -4.8872 -4.8872 -4.8138 -4.8138 -4.6736 -4.6736 -4.5669 -4.5669 -4.4074 -4.4074 -4.3442 -4.3442 -4.2923 -4.2923 -4.2467 -4.2467 -4.1807 -4.1807 -4.0601 -4.0601 -4.0098 -4.0098 -3.9348 -3.9348 -3.8687 -3.8687 -3.7632 -3.7632 -3.7003 -3.7003 -3.5859 -3.5859 -3.5352 -3.5352 -3.4400 -3.4400 -3.3952 -3.3952 -3.2834 -3.2834 -3.2555 -3.2555 -3.1783 -3.1783 -3.1086 -3.1086 -3.0560 -3.0560 -2.9848 -2.9848 -2.8994 -2.8994 -2.8489 -2.8489 -2.7734 -2.7734 -2.6989 -2.6989 -2.6298 -2.6298 -2.5824 -2.5824 -2.5145 -2.5145 -2.3903 -2.3903 -2.3436 -2.3436 -2.2622 -2.2622 -2.1996 -2.1996 -2.1263 -2.1263 -2.0812 -2.0812 -2.0150 -2.0150 -1.9350 -1.9350 -1.8788 -1.8788 -1.7495 -1.7495 -1.5857 -1.5857 -1.5189 -1.5189 -1.3326 -1.3326 -1.2809 -1.2809 0.0435 0.0435 0.1489 0.1489 0.2843 0.2843 0.3919 0.3919 0.4410 0.4410 0.4992 0.4992 0.5622 0.5622 0.6190 0.6190 0.7914 0.7914 0.8120 0.8120 0.8361 0.8361 0.8993 0.8993 0.9401 0.9401 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329 0.0005 ( 65314 PWs) bands (ev): -13.7011 -13.7011 -13.5374 -13.5374 -13.3198 -13.3198 -13.2659 -13.2659 -13.2344 -13.2344 -13.1928 -13.1928 -13.0071 -13.0071 -12.9812 -12.9812 -12.9628 -12.9628 -12.9177 -12.9177 -12.8759 -12.8759 -12.8309 -12.8309 -12.7883 -12.7883 -12.7435 -12.7435 -11.9779 -11.9779 -11.9764 -11.9764 -5.1473 -5.1473 -4.9716 -4.9716 -4.9177 -4.9177 -4.8214 -4.8214 -4.6547 -4.6547 -4.5757 -4.5757 -4.4318 -4.4318 -4.3592 -4.3592 -4.2729 -4.2729 -4.2316 -4.2316 -4.1578 -4.1578 -4.0610 -4.0610 -3.9955 -3.9955 -3.9274 -3.9274 -3.8329 -3.8329 -3.7713 -3.7713 -3.7180 -3.7180 -3.6245 -3.6245 -3.5186 -3.5186 -3.4628 -3.4628 -3.3900 -3.3900 -3.3060 -3.3060 -3.2403 -3.2403 -3.1718 -3.1718 -3.0948 -3.0948 -3.0482 -3.0482 -3.0057 -3.0057 -2.9244 -2.9244 -2.8627 -2.8627 -2.7560 -2.7560 -2.6898 -2.6898 -2.6448 -2.6448 -2.5247 -2.5247 -2.4883 -2.4883 -2.4098 -2.4098 -2.3518 -2.3518 -2.2822 -2.2822 -2.2165 -2.2165 -2.1582 -2.1582 -2.0566 -2.0566 -2.0062 -2.0062 -1.9200 -1.9200 -1.8511 -1.8511 -1.7837 -1.7837 -1.6151 -1.6151 -1.5306 -1.5306 -1.3245 -1.3245 -1.2976 -1.2976 0.0425 0.0425 0.1393 0.1393 0.3210 0.3210 0.4031 0.4031 0.4699 0.4699 0.5039 0.5039 0.5798 0.5798 0.6204 0.6204 0.7727 0.7727 0.8045 0.8045 0.8248 0.8248 0.8882 0.8882 0.9713 0.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329 0.1200 ( 65324 PWs) bands (ev): -13.7011 -13.7011 -13.5374 -13.5374 -13.3198 -13.3198 -13.2659 -13.2659 -13.2344 -13.2344 -13.1928 -13.1928 -13.0071 -13.0071 -12.9812 -12.9812 -12.9628 -12.9628 -12.9177 -12.9177 -12.8759 -12.8759 -12.8309 -12.8309 -12.7883 -12.7883 -12.7435 -12.7435 -11.9779 -11.9779 -11.9764 -11.9764 -5.1473 -5.1473 -4.9716 -4.9716 -4.9177 -4.9177 -4.8214 -4.8214 -4.6547 -4.6547 -4.5757 -4.5757 -4.4318 -4.4318 -4.3592 -4.3592 -4.2729 -4.2729 -4.2316 -4.2316 -4.1578 -4.1578 -4.0610 -4.0610 -3.9955 -3.9955 -3.9274 -3.9274 -3.8329 -3.8329 -3.7713 -3.7713 -3.7180 -3.7180 -3.6245 -3.6245 -3.5186 -3.5186 -3.4628 -3.4628 -3.3900 -3.3900 -3.3060 -3.3060 -3.2403 -3.2403 -3.1718 -3.1718 -3.0948 -3.0948 -3.0482 -3.0482 -3.0057 -3.0057 -2.9244 -2.9244 -2.8627 -2.8627 -2.7560 -2.7560 -2.6898 -2.6898 -2.6448 -2.6448 -2.5247 -2.5247 -2.4883 -2.4883 -2.4098 -2.4098 -2.3518 -2.3518 -2.2822 -2.2822 -2.2165 -2.2165 -2.1582 -2.1582 -2.0566 -2.0566 -2.0062 -2.0062 -1.9200 -1.9200 -1.8511 -1.8511 -1.7837 -1.7837 -1.6151 -1.6151 -1.5306 -1.5306 -1.3245 -1.3245 -1.2976 -1.2976 0.0425 0.0425 0.1393 0.1393 0.3210 0.3210 0.4031 0.4031 0.4699 0.4699 0.5039 0.5039 0.5798 0.5798 0.6204 0.6204 0.7727 0.7727 0.8045 0.8045 0.8248 0.8248 0.8882 0.8882 0.9713 0.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.3329-0.1189 ( 65334 PWs) bands (ev): -13.7011 -13.7011 -13.5374 -13.5374 -13.3198 -13.3198 -13.2659 -13.2659 -13.2344 -13.2344 -13.1928 -13.1928 -13.0071 -13.0071 -12.9812 -12.9812 -12.9628 -12.9628 -12.9177 -12.9177 -12.8759 -12.8759 -12.8309 -12.8309 -12.7883 -12.7883 -12.7435 -12.7435 -11.9779 -11.9779 -11.9764 -11.9764 -5.1473 -5.1473 -4.9716 -4.9716 -4.9177 -4.9177 -4.8214 -4.8214 -4.6547 -4.6547 -4.5757 -4.5757 -4.4318 -4.4318 -4.3592 -4.3592 -4.2729 -4.2729 -4.2316 -4.2316 -4.1578 -4.1578 -4.0610 -4.0610 -3.9955 -3.9955 -3.9274 -3.9274 -3.8329 -3.8329 -3.7713 -3.7713 -3.7180 -3.7180 -3.6245 -3.6245 -3.5186 -3.5186 -3.4628 -3.4628 -3.3900 -3.3900 -3.3060 -3.3060 -3.2403 -3.2403 -3.1718 -3.1718 -3.0948 -3.0948 -3.0482 -3.0482 -3.0057 -3.0057 -2.9244 -2.9244 -2.8627 -2.8627 -2.7560 -2.7560 -2.6898 -2.6898 -2.6448 -2.6448 -2.5247 -2.5247 -2.4883 -2.4883 -2.4098 -2.4098 -2.3518 -2.3518 -2.2822 -2.2822 -2.2165 -2.2165 -2.1582 -2.1582 -2.0566 -2.0566 -2.0062 -2.0062 -1.9200 -1.9200 -1.8511 -1.8511 -1.7837 -1.7837 -1.6151 -1.6151 -1.5306 -1.5306 -1.3245 -1.3245 -1.2976 -1.2976 0.0425 0.0425 0.1393 0.1393 0.3210 0.3210 0.4031 0.4031 0.4699 0.4699 0.5039 0.5039 0.5798 0.5798 0.6204 0.6204 0.7727 0.7727 0.8045 0.8045 0.8248 0.8248 0.8882 0.8882 0.9713 0.9713 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is -0.3903 ev ! total energy = -574.52662329 Ry Harris-Foulkes estimate = -574.52662330 Ry estimated scf accuracy < 5.9E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1564.38253825 Ry hartree contribution = 816.64988097 Ry xc contribution = -277.85525862 Ry ewald contribution = 451.06129261 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 16 iterations Writing output data file ZrI4.save init_run : 13.16s CPU 13.55s WALL ( 1 calls) electrons : 573.56s CPU 586.03s WALL ( 1 calls) Called by init_run: wfcinit : 12.28s CPU 12.55s WALL ( 1 calls) potinit : 0.14s CPU 0.15s WALL ( 1 calls) Called by electrons: c_bands : 497.77s CPU 507.62s WALL ( 17 calls) sum_band : 71.33s CPU 72.74s WALL ( 17 calls) v_of_rho : 0.30s CPU 0.29s WALL ( 17 calls) v_h : 0.04s CPU 0.03s WALL ( 17 calls) v_xc : 0.25s CPU 0.27s WALL ( 17 calls) newd : 3.96s CPU 5.18s WALL ( 17 calls) mix_rho : 0.33s CPU 0.33s WALL ( 17 calls) Called by c_bands: init_us_2 : 2.66s CPU 2.68s WALL ( 490 calls) cegterg : 459.25s CPU 468.99s WALL ( 238 calls) Called by sum_band: sum_band:bec : 4.78s CPU 4.75s WALL ( 238 calls) addusdens : 1.92s CPU 2.94s WALL ( 17 calls) Called by *egterg: h_psi : 310.83s CPU 312.75s WALL ( 1048 calls) s_psi : 40.08s CPU 40.01s WALL ( 1048 calls) g_psi : 0.83s CPU 0.85s WALL ( 796 calls) cdiaghg : 47.38s CPU 47.58s WALL ( 1020 calls) cegterg:over : 25.28s CPU 25.27s WALL ( 796 calls) cegterg:upda : 23.80s CPU 23.83s WALL ( 796 calls) cegterg:last : 9.00s CPU 9.01s WALL ( 238 calls) cdiaghg:chol : 1.93s CPU 2.01s WALL ( 1020 calls) cdiaghg:inve : 1.57s CPU 1.55s WALL ( 1020 calls) cdiaghg:para : 3.30s CPU 3.32s WALL ( 2040 calls) Called by h_psi: h_psi:vloc : 234.99s CPU 237.00s WALL ( 1048 calls) h_psi:vnl : 73.89s CPU 73.83s WALL ( 1048 calls) add_vuspsi : 37.19s CPU 37.14s WALL ( 1048 calls) General routines calbec : 50.92s CPU 50.89s WALL ( 1286 calls) fft : 0.50s CPU 0.53s WALL ( 325 calls) fftw : 271.13s CPU 273.37s WALL ( 445936 calls) Parallel routines fft_scatter : 151.13s CPU 152.49s WALL ( 446261 calls) PWSCF : 10m11.42s CPU 10m28.61s WALL This run was terminated on: 2:30:39 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=