Program PWSCF v.5.4.0 starts on 21Mar2017 at 20:55:26 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI & OpenMP), running on 144 processor cores Number of MPI processes: 72 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 80 79 21 6418 6292 871 Max 81 80 22 6425 6309 877 Sum 5787 5707 1529 462281 453609 62917 bravais-lattice index = 14 lattice parameter (alat) = 17.7140 a.u. unit-cell volume = 4692.6719 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 3 number of electrons = 184.00 number of Kohn-Sham states= 220 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 17.714022 celldm(2)= 1.000000 celldm(3)= 1.181371 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.699501 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.699501 0.714632 0.000000 ) a(3) = ( 0.000000 0.000000 1.181371 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.978826 -0.000000 ) b(2) = ( 0.000000 1.399322 -0.000000 ) b(3) = ( 0.000000 0.000000 0.846474 ) PseudoPot. # 1 for Pb read from file: /users/gautes/Pseudo/Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF MD5 check sum: 75f9fe62f948a5acf869e43db2c29526 Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1281 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 Na read from file: /users/gautes/Pseudo/Na.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 13bcaa2858b974004ed12db349b14e76 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1121 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Cs read from file: /users/gautes/Pseudo/Cs.rel-pbe-oncvpsp.UPF MD5 check sum: b26d75608c6aa7e713949ad9f7a49707 Pseudo is Norm-conserving, Zval = 9.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 2414 points, 14 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 l(11) = 3 l(12) = 3 l(13) = 3 l(14) = 3 atomic species valence mass pseudopotential Pb 14.00 207.20000 Pb( 1.00) Na 9.00 22.98980 Na( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.5906853 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.5906853 ) 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= 10 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 0.2821581), wk = 0.0740741 k( 3) = ( 0.0000000 0.4664405 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.4664405 0.2821581), wk = 0.1481481 k( 5) = ( 0.3333333 0.3262754 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.3262754 0.2821581), wk = 0.1481481 k( 7) = ( 0.3333333 0.7927159 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.7927159 0.2821581), wk = 0.1481481 k( 9) = ( 0.3333333 -0.1401651 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.1401651 0.2821581), wk = 0.1481481 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 = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0740741 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.1481481 k( 9) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0740741 k( 10) = ( 0.3333333 -0.3333333 0.3333333), wk = 0.1481481 Dense grid: 462281 G-vectors FFT dimensions: ( 108, 108, 120) Smooth grid: 453609 G-vectors FFT dimensions: ( 108, 108, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.32 Mb ( 1584, 220) NL pseudopotentials 8.12 Mb ( 792, 672) Each V/rho on FFT grid 0.36 Mb ( 23328) Each G-vector array 0.05 Mb ( 6420) G-vector shells 0.02 Mb ( 3250) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 21.27 Mb ( 1584, 880) Each subspace H/S matrix 0.33 Mb ( 146, 146) Each matrix 4.51 Mb ( 672, 2, 220) Arrays for rho mixing 2.85 Mb ( 23328, 8) Initial potential from superposition of free atoms starting charge 183.75004, renormalised to 184.00000 Starting wfc are 224 randomized atomic wfcs total cpu time spent up to now is 15.5 secs per-process dynamical memory: 9.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.4 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 2.77E-04, avg # of iterations = 9.1 total cpu time spent up to now is 110.9 secs total energy = -1511.61944749 Ry Harris-Foulkes estimate = -1511.99644470 Ry estimated scf accuracy < 0.57268889 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.11E-04, avg # of iterations = 5.8 total cpu time spent up to now is 160.3 secs total energy = -1511.68210593 Ry Harris-Foulkes estimate = -1511.82317230 Ry estimated scf accuracy < 0.22427226 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 4.5 total cpu time spent up to now is 207.6 secs total energy = -1511.72964120 Ry Harris-Foulkes estimate = -1511.82249885 Ry estimated scf accuracy < 0.26347236 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-04, avg # of iterations = 2.3 total cpu time spent up to now is 244.2 secs total energy = -1511.76993375 Ry Harris-Foulkes estimate = -1511.77885231 Ry estimated scf accuracy < 0.02316600 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 4.3 total cpu time spent up to now is 285.2 secs total energy = -1511.77476740 Ry Harris-Foulkes estimate = -1511.77484742 Ry estimated scf accuracy < 0.00081104 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.41E-07, avg # of iterations = 9.1 total cpu time spent up to now is 344.6 secs total energy = -1511.77495494 Ry Harris-Foulkes estimate = -1511.77499334 Ry estimated scf accuracy < 0.00008837 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.80E-08, avg # of iterations = 3.0 total cpu time spent up to now is 388.0 secs total energy = -1511.77497780 Ry Harris-Foulkes estimate = -1511.77498366 Ry estimated scf accuracy < 0.00001199 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.52E-09, avg # of iterations = 3.0 total cpu time spent up to now is 431.8 secs total energy = -1511.77498207 Ry Harris-Foulkes estimate = -1511.77498281 Ry estimated scf accuracy < 0.00000180 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.81E-10, avg # of iterations = 3.0 total cpu time spent up to now is 477.3 secs total energy = -1511.77498272 Ry Harris-Foulkes estimate = -1511.77498272 Ry estimated scf accuracy < 0.00000008 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.43E-11, avg # of iterations = 4.0 total cpu time spent up to now is 533.3 secs total energy = -1511.77498278 Ry Harris-Foulkes estimate = -1511.77498278 Ry estimated scf accuracy < 0.00000001 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.03E-12, avg # of iterations = 3.0 total cpu time spent up to now is 578.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 56719 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6706 -17.6706 -17.6704 -17.6704 -15.1200 -15.1200 -15.0995 -15.0995 -15.0459 -15.0459 -15.0399 -15.0399 -15.0133 -15.0133 -14.9869 -14.9869 -11.1832 -11.1832 -11.1824 -11.1824 -11.1505 -11.1505 -11.1496 -11.1496 -11.1000 -11.1000 -11.0993 -11.0993 -11.0843 -11.0843 -11.0840 -11.0840 -11.0570 -11.0570 -11.0566 -11.0566 -11.0248 -11.0248 -11.0242 -11.0242 -10.9915 -10.9915 -10.9912 -10.9912 -10.9715 -10.9715 -10.9704 -10.9704 -8.6990 -8.6990 -8.6984 -8.6984 -8.6635 -8.6635 -8.6624 -8.6624 -8.6281 -8.6281 -8.6268 -8.6268 -8.6032 -8.6032 -8.6030 -8.6030 -8.5543 -8.5543 -8.5530 -8.5530 -8.5106 -8.5106 -8.5094 -8.5094 -8.4859 -8.4859 -8.4853 -8.4853 -8.4401 -8.4401 -8.4391 -8.4391 -8.3976 -8.3976 -8.3960 -8.3960 -8.3535 -8.3535 -8.3533 -8.3533 -8.3336 -8.3336 -8.3332 -8.3332 -8.3228 -8.3228 -8.3227 -8.3227 -3.9690 -3.9690 -3.9614 -3.9614 -3.9232 -3.9232 -3.9168 -3.9168 -3.8942 -3.8942 -3.7307 -3.7307 -3.3105 -3.3105 -3.2547 -3.2547 -2.7602 -2.7602 -2.6194 -2.6194 -2.5581 -2.5581 -2.5278 -2.5278 -2.4840 -2.4840 -2.4188 -2.4188 -2.3664 -2.3664 -2.3343 -2.3343 -2.3097 -2.3097 -2.2345 -2.2345 -2.2005 -2.2005 -2.1702 -2.1702 -0.4450 -0.4450 -0.4418 -0.4418 -0.3782 -0.3782 -0.3399 -0.3399 -0.3352 -0.3352 -0.2433 -0.2433 4.0173 4.0173 4.4919 4.4919 4.6178 4.6178 4.8835 4.8835 4.9767 4.9767 5.1476 5.1476 5.4032 5.4032 5.6523 5.6523 5.9192 5.9192 5.9522 5.9522 6.2433 6.2433 6.3587 6.3587 7.5266 7.5266 7.6222 7.6222 7.8286 7.8286 7.9562 7.9562 8.0927 8.0927 8.3392 8.3392 8.3673 8.3673 8.6014 8.6014 8.6078 8.6078 8.7162 8.7162 8.8357 8.8357 8.9066 8.9066 8.9205 8.9205 9.0794 9.0794 9.1058 9.1058 9.3707 9.3707 9.6686 9.6686 9.7205 9.7205 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 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 0.2822 ( 56728 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6705 -17.6705 -17.6704 -17.6704 -15.1146 -15.1146 -15.1041 -15.1041 -15.0470 -15.0470 -15.0456 -15.0456 -15.0031 -15.0031 -14.9911 -14.9911 -11.1831 -11.1831 -11.1827 -11.1827 -11.1502 -11.1502 -11.1497 -11.1497 -11.0998 -11.0998 -11.0995 -11.0995 -11.0842 -11.0842 -11.0840 -11.0840 -11.0569 -11.0569 -11.0567 -11.0567 -11.0246 -11.0246 -11.0243 -11.0243 -10.9914 -10.9914 -10.9913 -10.9913 -10.9712 -10.9712 -10.9707 -10.9707 -8.6991 -8.6991 -8.6988 -8.6988 -8.6632 -8.6632 -8.6627 -8.6627 -8.6277 -8.6277 -8.6270 -8.6270 -8.6031 -8.6031 -8.6030 -8.6030 -8.5540 -8.5540 -8.5533 -8.5533 -8.5103 -8.5103 -8.5096 -8.5096 -8.4857 -8.4857 -8.4854 -8.4854 -8.4399 -8.4399 -8.4394 -8.4394 -8.3972 -8.3972 -8.3964 -8.3964 -8.3535 -8.3535 -8.3534 -8.3534 -8.3335 -8.3335 -8.3333 -8.3333 -8.3227 -8.3227 -8.3226 -8.3226 -3.9649 -3.9649 -3.9612 -3.9612 -3.9251 -3.9251 -3.9184 -3.9184 -3.8560 -3.8560 -3.7738 -3.7738 -3.2962 -3.2962 -3.2684 -3.2684 -2.7458 -2.7458 -2.6903 -2.6903 -2.5620 -2.5620 -2.5270 -2.5270 -2.4435 -2.4435 -2.4150 -2.4150 -2.3698 -2.3698 -2.3327 -2.3327 -2.2763 -2.2763 -2.2428 -2.2428 -2.1894 -2.1894 -2.1629 -2.1629 -0.4776 -0.4776 -0.4407 -0.4407 -0.3724 -0.3724 -0.3611 -0.3611 -0.3150 -0.3150 -0.2674 -0.2674 4.1845 4.1845 4.4186 4.4186 4.7264 4.7264 4.8459 4.8459 5.0463 5.0463 5.1380 5.1380 5.4200 5.4200 5.5389 5.5389 5.9253 5.9253 6.0512 6.0512 6.1404 6.1404 6.2546 6.2546 7.5058 7.5058 7.6475 7.6475 7.6609 7.6609 7.8161 7.8161 7.9160 7.9160 7.9830 7.9830 8.4460 8.4460 8.6625 8.6625 8.7134 8.7134 8.8600 8.8600 8.8753 8.8753 9.0551 9.0551 9.2078 9.2078 9.2599 9.2599 9.3710 9.3710 9.4739 9.4739 9.5725 9.5725 9.6600 9.6600 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4664-0.0000 ( 56673 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6706 -17.6706 -17.6704 -17.6704 -15.1123 -15.1123 -15.1011 -15.1011 -15.0544 -15.0544 -15.0395 -15.0395 -15.0106 -15.0106 -14.9872 -14.9872 -11.1830 -11.1830 -11.1826 -11.1826 -11.1505 -11.1505 -11.1501 -11.1501 -11.0998 -11.0998 -11.0994 -11.0994 -11.0831 -11.0831 -11.0822 -11.0822 -11.0554 -11.0554 -11.0534 -11.0534 -11.0271 -11.0271 -11.0246 -11.0246 -10.9897 -10.9897 -10.9896 -10.9896 -10.9731 -10.9731 -10.9721 -10.9721 -8.7008 -8.7008 -8.7002 -8.7002 -8.6637 -8.6637 -8.6629 -8.6629 -8.6283 -8.6283 -8.6265 -8.6265 -8.5987 -8.5987 -8.5941 -8.5941 -8.5540 -8.5540 -8.5530 -8.5530 -8.5099 -8.5099 -8.5088 -8.5088 -8.4813 -8.4813 -8.4777 -8.4777 -8.4380 -8.4380 -8.4365 -8.4365 -8.3987 -8.3987 -8.3962 -8.3962 -8.3575 -8.3575 -8.3557 -8.3557 -8.3398 -8.3398 -8.3379 -8.3379 -8.3302 -8.3302 -8.3296 -8.3296 -3.9753 -3.9753 -3.9471 -3.9471 -3.9388 -3.9388 -3.9097 -3.9097 -3.8745 -3.8745 -3.8240 -3.8240 -3.2784 -3.2784 -3.2087 -3.2087 -2.7251 -2.7251 -2.6287 -2.6287 -2.5988 -2.5988 -2.5450 -2.5450 -2.5234 -2.5234 -2.4142 -2.4142 -2.3555 -2.3555 -2.3292 -2.3292 -2.2608 -2.2608 -2.2169 -2.2169 -2.1815 -2.1815 -2.1573 -2.1573 -0.6322 -0.6322 -0.5385 -0.5385 -0.3839 -0.3839 -0.3519 -0.3519 -0.2999 -0.2999 -0.2647 -0.2647 4.5540 4.5540 4.6970 4.6970 4.8509 4.8509 5.0072 5.0072 5.0449 5.0449 5.1897 5.1897 5.3329 5.3329 5.7385 5.7385 5.9412 5.9412 6.1407 6.1407 6.2777 6.2777 6.4392 6.4392 7.4271 7.4271 7.7032 7.7032 7.8238 7.8238 7.9572 7.9572 7.9985 7.9985 8.1769 8.1769 8.2771 8.2771 8.3958 8.3958 8.4828 8.4828 8.5620 8.5620 8.6728 8.6728 8.9435 8.9435 9.0804 9.0804 9.2112 9.2112 9.3229 9.3229 9.4690 9.4690 9.5443 9.5443 9.6301 9.6301 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 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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 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4664 0.2822 ( 56693 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6705 -17.6705 -17.6704 -17.6704 -15.1085 -15.1085 -15.1027 -15.1027 -15.0541 -15.0541 -15.0478 -15.0478 -15.0012 -15.0012 -14.9907 -14.9907 -11.1830 -11.1830 -11.1828 -11.1828 -11.1504 -11.1504 -11.1501 -11.1501 -11.0997 -11.0997 -11.0995 -11.0995 -11.0830 -11.0830 -11.0822 -11.0822 -11.0554 -11.0554 -11.0534 -11.0534 -11.0270 -11.0270 -11.0247 -11.0247 -10.9897 -10.9897 -10.9896 -10.9896 -10.9729 -10.9729 -10.9723 -10.9723 -8.7010 -8.7010 -8.7004 -8.7004 -8.6636 -8.6636 -8.6630 -8.6630 -8.6283 -8.6283 -8.6265 -8.6265 -8.5987 -8.5987 -8.5941 -8.5941 -8.5538 -8.5538 -8.5533 -8.5533 -8.5098 -8.5098 -8.5088 -8.5088 -8.4813 -8.4813 -8.4777 -8.4777 -8.4376 -8.4376 -8.4369 -8.4369 -8.3986 -8.3986 -8.3962 -8.3962 -8.3574 -8.3574 -8.3558 -8.3558 -8.3397 -8.3397 -8.3380 -8.3380 -8.3301 -8.3301 -8.3296 -8.3296 -3.9733 -3.9733 -3.9649 -3.9649 -3.9261 -3.9261 -3.9141 -3.9141 -3.8598 -3.8598 -3.8250 -3.8250 -3.2815 -3.2815 -3.2167 -3.2167 -2.7190 -2.7190 -2.6686 -2.6686 -2.5846 -2.5846 -2.5586 -2.5586 -2.4627 -2.4627 -2.4059 -2.4059 -2.3542 -2.3542 -2.3277 -2.3277 -2.2718 -2.2718 -2.2170 -2.2170 -2.1854 -2.1854 -2.1720 -2.1720 -0.6094 -0.6094 -0.5630 -0.5630 -0.3917 -0.3917 -0.3785 -0.3785 -0.2868 -0.2868 -0.2616 -0.2616 4.6830 4.6830 4.7385 4.7385 4.8730 4.8730 4.9384 4.9384 5.0767 5.0767 5.1997 5.1997 5.3778 5.3778 5.6127 5.6127 5.9664 5.9664 6.0846 6.0846 6.2838 6.2838 6.3979 6.3979 7.4030 7.4030 7.6740 7.6740 7.8256 7.8256 7.8979 7.8979 8.0296 8.0296 8.1553 8.1553 8.2788 8.2788 8.4066 8.4066 8.5451 8.5451 8.6738 8.6738 8.7789 8.7789 8.8934 8.8934 8.9840 8.9840 9.1287 9.1287 9.2450 9.2450 9.3449 9.3449 9.5152 9.5152 9.5993 9.5994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.3263-0.0000 ( 56673 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6706 -17.6706 -17.6704 -17.6704 -15.1123 -15.1123 -15.1011 -15.1011 -15.0544 -15.0544 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-2.2169 -2.2169 -2.1815 -2.1815 -2.1573 -2.1573 -0.6322 -0.6322 -0.5385 -0.5385 -0.3839 -0.3839 -0.3519 -0.3519 -0.2999 -0.2999 -0.2647 -0.2647 4.5540 4.5540 4.6970 4.6970 4.8509 4.8509 5.0072 5.0072 5.0449 5.0449 5.1897 5.1897 5.3329 5.3329 5.7385 5.7385 5.9412 5.9412 6.1407 6.1407 6.2777 6.2777 6.4392 6.4392 7.4271 7.4271 7.7032 7.7032 7.8238 7.8238 7.9572 7.9572 7.9985 7.9985 8.1769 8.1769 8.2771 8.2771 8.3958 8.3958 8.4828 8.4828 8.5620 8.5620 8.6728 8.6728 8.9435 8.9435 9.0804 9.0804 9.2112 9.2112 9.3229 9.3229 9.4690 9.4690 9.5443 9.5443 9.6301 9.6301 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 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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 0.3263 0.2822 ( 56693 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6705 -17.6705 -17.6704 -17.6704 -15.1085 -15.1085 -15.1027 -15.1027 -15.0541 -15.0541 -15.0478 -15.0478 -15.0012 -15.0012 -14.9907 -14.9907 -11.1830 -11.1830 -11.1828 -11.1828 -11.1504 -11.1504 -11.1501 -11.1501 -11.0997 -11.0997 -11.0995 -11.0995 -11.0830 -11.0830 -11.0822 -11.0822 -11.0554 -11.0554 -11.0534 -11.0534 -11.0270 -11.0270 -11.0247 -11.0247 -10.9897 -10.9897 -10.9896 -10.9896 -10.9729 -10.9729 -10.9723 -10.9723 -8.7010 -8.7010 -8.7004 -8.7004 -8.6636 -8.6636 -8.6630 -8.6630 -8.6283 -8.6283 -8.6265 -8.6265 -8.5987 -8.5987 -8.5941 -8.5941 -8.5538 -8.5538 -8.5533 -8.5533 -8.5098 -8.5098 -8.5088 -8.5088 -8.4813 -8.4813 -8.4777 -8.4777 -8.4376 -8.4376 -8.4369 -8.4369 -8.3986 -8.3986 -8.3962 -8.3962 -8.3574 -8.3574 -8.3558 -8.3558 -8.3397 -8.3397 -8.3380 -8.3380 -8.3301 -8.3301 -8.3296 -8.3296 -3.9733 -3.9733 -3.9649 -3.9649 -3.9261 -3.9261 -3.9141 -3.9141 -3.8598 -3.8598 -3.8250 -3.8250 -3.2815 -3.2815 -3.2167 -3.2167 -2.7190 -2.7190 -2.6686 -2.6686 -2.5846 -2.5846 -2.5586 -2.5586 -2.4627 -2.4627 -2.4059 -2.4059 -2.3542 -2.3542 -2.3277 -2.3277 -2.2718 -2.2718 -2.2170 -2.2170 -2.1854 -2.1854 -2.1720 -2.1720 -0.6094 -0.6094 -0.5630 -0.5630 -0.3917 -0.3917 -0.3785 -0.3785 -0.2868 -0.2868 -0.2616 -0.2616 4.6830 4.6830 4.7385 4.7385 4.8730 4.8730 4.9384 4.9384 5.0767 5.0767 5.1997 5.1997 5.3778 5.3778 5.6127 5.6127 5.9664 5.9664 6.0846 6.0846 6.2838 6.2838 6.3979 6.3979 7.4030 7.4030 7.6740 7.6740 7.8256 7.8256 7.8979 7.8979 8.0296 8.0296 8.1553 8.1553 8.2788 8.2788 8.4066 8.4066 8.5451 8.5451 8.6738 8.6738 8.7789 8.7789 8.8934 8.8934 8.9840 8.9840 9.1287 9.1287 9.2450 9.2450 9.3449 9.3449 9.5152 9.5152 9.5993 9.5994 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7927-0.0000 ( 56752 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6706 -17.6706 -17.6704 -17.6704 -15.1067 -15.1067 -15.1031 -15.1031 -15.0619 -15.0619 -15.0392 -15.0392 -15.0067 -15.0067 -14.9875 -14.9875 -11.1829 -11.1829 -11.1827 -11.1827 -11.1505 -11.1505 -11.1503 -11.1503 -11.0996 -11.0996 -11.0995 -11.0995 -11.0830 -11.0830 -11.0822 -11.0822 -11.0554 -11.0554 -11.0535 -11.0535 -11.0270 -11.0270 -11.0245 -11.0245 -10.9898 -10.9898 -10.9896 -10.9896 -10.9731 -10.9731 -10.9722 -10.9722 -8.7006 -8.7006 -8.7003 -8.7003 -8.6641 -8.6641 -8.6628 -8.6628 -8.6282 -8.6282 -8.6265 -8.6265 -8.5990 -8.5990 -8.5940 -8.5940 -8.5539 -8.5539 -8.5532 -8.5532 -8.5100 -8.5100 -8.5086 -8.5086 -8.4813 -8.4813 -8.4776 -8.4776 -8.4379 -8.4379 -8.4365 -8.4365 -8.3986 -8.3986 -8.3962 -8.3962 -8.3574 -8.3574 -8.3557 -8.3557 -8.3396 -8.3396 -8.3388 -8.3388 -8.3302 -8.3302 -8.3294 -8.3294 -3.9946 -3.9946 -3.9496 -3.9496 -3.9400 -3.9400 -3.8938 -3.8938 -3.8787 -3.8787 -3.8349 -3.8349 -3.2558 -3.2558 -3.2321 -3.2321 -2.6544 -2.6544 -2.6386 -2.6386 -2.6166 -2.6166 -2.5758 -2.5758 -2.4915 -2.4915 -2.4126 -2.4126 -2.3551 -2.3551 -2.2857 -2.2857 -2.2732 -2.2732 -2.2225 -2.2225 -2.1922 -2.1922 -2.1550 -2.1550 -0.6709 -0.6709 -0.5431 -0.5431 -0.3734 -0.3734 -0.3481 -0.3481 -0.3058 -0.3058 -0.2834 -0.2834 4.6241 4.6241 4.7610 4.7610 4.7668 4.7668 4.9776 4.9776 5.0168 5.0168 5.1852 5.1852 5.3239 5.3239 5.6807 5.6807 5.9958 5.9958 6.2147 6.2147 6.2682 6.2682 6.2766 6.2766 7.3564 7.3564 7.6012 7.6012 7.8355 7.8355 7.9218 7.9218 8.0140 8.0140 8.1961 8.1961 8.2828 8.2828 8.4204 8.4204 8.5141 8.5141 8.6192 8.6192 8.7280 8.7280 8.8540 8.8540 9.1229 9.1229 9.2015 9.2015 9.4614 9.4614 9.5758 9.5758 9.6621 9.6621 9.7665 9.7666 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.7927 0.2822 ( 56707 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6705 -17.6705 -17.6704 -17.6704 -15.1048 -15.1048 -15.1028 -15.1028 -15.0596 -15.0596 -15.0490 -15.0490 -14.9988 -14.9988 -14.9902 -14.9902 -11.1829 -11.1829 -11.1828 -11.1828 -11.1504 -11.1504 -11.1503 -11.1503 -11.0996 -11.0996 -11.0995 -11.0995 -11.0830 -11.0830 -11.0822 -11.0822 -11.0554 -11.0554 -11.0535 -11.0535 -11.0270 -11.0270 -11.0245 -11.0245 -10.9897 -10.9897 -10.9897 -10.9897 -10.9729 -10.9729 -10.9724 -10.9724 -8.7008 -8.7008 -8.7006 -8.7006 -8.6641 -8.6641 -8.6629 -8.6629 -8.6281 -8.6281 -8.6265 -8.6265 -8.5989 -8.5989 -8.5939 -8.5939 -8.5537 -8.5537 -8.5534 -8.5534 -8.5098 -8.5098 -8.5086 -8.5086 -8.4813 -8.4813 -8.4776 -8.4776 -8.4375 -8.4375 -8.4368 -8.4368 -8.3986 -8.3986 -8.3963 -8.3963 -8.3574 -8.3574 -8.3558 -8.3558 -8.3395 -8.3395 -8.3389 -8.3389 -8.3301 -8.3301 -8.3294 -8.3294 -3.9833 -3.9833 -3.9603 -3.9603 -3.9499 -3.9499 -3.9020 -3.9020 -3.8647 -3.8647 -3.8269 -3.8269 -3.2571 -3.2571 -3.2364 -3.2364 -2.6804 -2.6804 -2.6595 -2.6595 -2.5722 -2.5722 -2.5237 -2.5237 -2.4865 -2.4865 -2.4264 -2.4264 -2.3563 -2.3563 -2.3102 -2.3102 -2.2849 -2.2849 -2.2438 -2.2438 -2.1758 -2.1758 -2.1566 -2.1566 -0.6247 -0.6247 -0.5617 -0.5617 -0.3945 -0.3945 -0.3753 -0.3753 -0.2956 -0.2956 -0.2821 -0.2821 4.6215 4.6215 4.7967 4.7967 4.9098 4.9098 4.9660 4.9660 5.0360 5.0360 5.1691 5.1691 5.3863 5.3863 5.5802 5.5802 5.9907 5.9907 6.0841 6.0841 6.2295 6.2295 6.2799 6.2799 7.5403 7.5403 7.6461 7.6461 7.7726 7.7726 7.8920 7.8920 7.9861 7.9861 8.1271 8.1271 8.3399 8.3399 8.3904 8.3904 8.5809 8.5809 8.7090 8.7090 8.7239 8.7239 8.8936 8.8936 9.0574 9.0574 9.1397 9.1397 9.2021 9.2021 9.4321 9.4321 9.6333 9.6333 9.7178 9.7178 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1402 0.0000 ( 56760 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6706 -17.6706 -17.6704 -17.6704 -15.1137 -15.1137 -15.0997 -15.0997 -15.0604 -15.0604 -15.0393 -15.0393 -15.0048 -15.0048 -14.9876 -14.9876 -11.1830 -11.1830 -11.1825 -11.1825 -11.1505 -11.1505 -11.1499 -11.1499 -11.0998 -11.0998 -11.0994 -11.0994 -11.0842 -11.0842 -11.0840 -11.0840 -11.0570 -11.0570 -11.0567 -11.0567 -11.0246 -11.0246 -11.0240 -11.0240 -10.9915 -10.9915 -10.9912 -10.9912 -10.9715 -10.9715 -10.9705 -10.9705 -8.6988 -8.6988 -8.6985 -8.6985 -8.6638 -8.6638 -8.6627 -8.6627 -8.6279 -8.6279 -8.6266 -8.6266 -8.6035 -8.6035 -8.6029 -8.6029 -8.5541 -8.5541 -8.5533 -8.5533 -8.5107 -8.5107 -8.5089 -8.5089 -8.4858 -8.4858 -8.4854 -8.4854 -8.4399 -8.4399 -8.4390 -8.4390 -8.3975 -8.3975 -8.3961 -8.3961 -8.3535 -8.3535 -8.3532 -8.3532 -8.3342 -8.3342 -8.3337 -8.3337 -8.3229 -8.3229 -8.3226 -8.3226 -3.9796 -3.9796 -3.9623 -3.9623 -3.9493 -3.9493 -3.9124 -3.9124 -3.8601 -3.8601 -3.7906 -3.7906 -3.2891 -3.2891 -3.2547 -3.2547 -2.6770 -2.6770 -2.6249 -2.6249 -2.5596 -2.5596 -2.5265 -2.5265 -2.5028 -2.5028 -2.4374 -2.4374 -2.3784 -2.3784 -2.3133 -2.3133 -2.2786 -2.2786 -2.2081 -2.2081 -2.1884 -2.1884 -2.1615 -2.1615 -0.5124 -0.5124 -0.4593 -0.4593 -0.3972 -0.3972 -0.3621 -0.3621 -0.3333 -0.3333 -0.2458 -0.2458 4.2900 4.2900 4.5007 4.5007 4.5860 4.5860 4.7574 4.7574 4.9297 4.9297 4.9954 4.9954 5.4087 5.4087 5.4881 5.4881 5.8494 5.8494 6.0556 6.0556 6.1891 6.1891 6.3628 6.3628 7.2011 7.2011 7.6402 7.6402 7.7182 7.7182 8.0009 8.0009 8.1333 8.1333 8.2071 8.2071 8.4724 8.4724 8.6604 8.6604 8.7287 8.7287 8.8702 8.8702 9.0731 9.0731 9.1408 9.1408 9.2911 9.2911 9.3934 9.3934 9.5002 9.5002 9.5728 9.5728 9.6569 9.6569 9.8031 9.8031 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333-0.1402 0.2822 ( 56736 PWs) bands (ev): -45.8094 -45.8094 -45.8094 -45.8094 -17.8673 -17.8673 -17.8672 -17.8672 -17.7013 -17.7013 -17.7012 -17.7012 -17.6705 -17.6705 -17.6704 -17.6704 -15.1097 -15.1097 -15.1025 -15.1025 -15.0576 -15.0576 -15.0476 -15.0476 -14.9979 -14.9979 -14.9900 -14.9900 -11.1830 -11.1830 -11.1827 -11.1827 -11.1503 -11.1503 -11.1500 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-0.3077 -0.2651 -0.2651 4.3737 4.3737 4.4865 4.4865 4.5900 4.5900 4.6619 4.6619 5.0291 5.0291 5.1565 5.1565 5.3556 5.3556 5.4463 5.4463 5.9015 5.9015 6.0604 6.0604 6.1730 6.1730 6.2636 6.2636 7.3925 7.3925 7.4745 7.4745 7.6608 7.6608 7.9145 7.9145 8.0071 8.0071 8.1410 8.1410 8.4665 8.4665 8.5831 8.5831 8.6278 8.6278 8.7440 8.7440 8.8379 8.8379 9.0461 9.0461 9.3642 9.3642 9.4902 9.4902 9.5770 9.5770 9.6257 9.6257 9.8719 9.8719 9.9846 9.9847 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7395 ev ! total energy = -1511.77498278 Ry Harris-Foulkes estimate = -1511.77498278 Ry estimated scf accuracy < 5.3E-10 Ry The total energy is the sum of the following terms: one-electron contribution = -842.41235871 Ry hartree contribution = 505.71731932 Ry xc contribution = -325.86314001 Ry ewald contribution = -849.21680339 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 11 iterations Writing output data file Cs3NaPb4.save init_run : 19.04s CPU 13.71s WALL ( 1 calls) electrons : 742.82s CPU 563.04s WALL ( 1 calls) Called by init_run: wfcinit : 15.86s CPU 11.36s WALL ( 1 calls) potinit : 0.34s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 582.38s CPU 476.01s WALL ( 12 calls) sum_band : 141.30s CPU 73.04s WALL ( 12 calls) v_of_rho : 0.73s CPU 0.38s WALL ( 12 calls) v_h : 0.06s CPU 0.03s WALL ( 12 calls) v_xc : 0.67s CPU 0.34s WALL ( 12 calls) newd : 18.64s CPU 13.99s WALL ( 12 calls) mix_rho : 0.63s CPU 0.32s WALL ( 12 calls) Called by c_bands: init_us_2 : 2.88s CPU 1.52s WALL ( 250 calls) cegterg : 530.88s CPU 449.50s WALL ( 120 calls) Called by sum_band: sum_band:bec : 4.58s CPU 2.34s WALL ( 120 calls) addusdens : 3.68s CPU 2.53s WALL ( 12 calls) Called by *egterg: h_psi : 362.59s CPU 279.10s WALL ( 705 calls) s_psi : 26.63s CPU 26.51s WALL ( 705 calls) g_psi : 0.66s CPU 0.69s WALL ( 575 calls) cdiaghg : 78.50s CPU 78.74s WALL ( 685 calls) cegterg:over : 26.79s CPU 26.74s WALL ( 575 calls) cegterg:upda : 25.35s CPU 25.60s WALL ( 575 calls) cegterg:last : 7.82s CPU 7.85s WALL ( 120 calls) cdiaghg:chol : 3.36s CPU 3.35s WALL ( 685 calls) cdiaghg:inve : 2.82s CPU 2.86s WALL ( 685 calls) cdiaghg:para : 5.90s CPU 5.95s WALL ( 1370 calls) Called by h_psi: h_psi:vloc : 297.18s CPU 214.11s WALL ( 705 calls) h_psi:vnl : 63.09s CPU 63.24s WALL ( 705 calls) add_vuspsi : 32.73s CPU 32.89s WALL ( 705 calls) General routines calbec : 61.46s CPU 46.16s WALL ( 825 calls) fft : 2.26s CPU 1.20s WALL ( 366 calls) ffts : 0.59s CPU 0.30s WALL ( 96 calls) fftw : 377.26s CPU 250.64s WALL ( 350984 calls) interpolate : 1.04s CPU 0.53s WALL ( 96 calls) Parallel routines fft_scatter : 179.75s CPU 146.48s WALL ( 351446 calls) PWSCF : 13m 7.66s CPU 10m 6.77s WALL This run was terminated on: 21: 5:32 21Mar2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=