Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 0:39:22 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 Pb.rel-pbe-dn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 6S 5D 5D renormalized 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 42 24 6 3181 1397 198 Max 44 25 7 3190 1419 211 Sum 3033 1767 487 229293 101425 14751 bravais-lattice index = 14 lattice parameter (alat) = 7.9571 a.u. unit-cell volume = 2328.3490 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 112.00 number of Kohn-Sham states= 134 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 7.957069 celldm(2)= 1.858218 celldm(3)= 2.487092 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 1.858218 0.000000 ) a(3) = ( 0.000000 0.000000 2.487092 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.538150 -0.000000 ) b(3) = ( 0.000000 0.000000 0.402076 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for H read from file: /users/gautes/Pseudo/H.rel-pbe-rrkjus_psl.1.0.0.UPF MD5 check sum: 34277445e838504cb8bc9abe3bdfc49d Pseudo is Ultrasoft, Zval = 1.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 929 points, 2 beta functions with: l(1) = 0 l(2) = 0 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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. # 4 for I read from file: /users/gautes/Pseudo/I.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 7c65668ffc3f6431347fa26e98076fd5 Pseudo is Ultrasoft + core correction, Zval = 7.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1247 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential O 6.00 15.99940 O( 1.00) H 1.00 1.00790 H( 1.00) Pb 14.00 207.20000 Pb( 1.00) I 7.00 126.90450 I( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) (note: 4 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.9291092 ) ( 0.0000000 0.0000000 1.0000000 ) ( -1.2435462 ) 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 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.9291092 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -1.2435462 ) 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= 16 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.1340253), wk = 0.0444444 k( 3) = ( 0.0000000 0.1793833 -0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.1793833 0.1340253), wk = 0.0888889 k( 5) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 -0.0000000 0.1340253), wk = 0.0888889 k( 7) = ( 0.2000000 0.1793833 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.1793833 0.1340253), wk = 0.0888889 k( 9) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 -0.0000000 0.1340253), wk = 0.0888889 k( 11) = ( 0.4000000 0.1793833 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.1793833 0.1340253), wk = 0.0888889 k( 13) = ( -0.2000000 0.1793833 0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.1793833 -0.1340253), wk = 0.0888889 k( 15) = ( -0.4000000 0.1793833 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.1793833 -0.1340253), wk = 0.0888889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0222222 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0444444 k( 3) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0444444 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.0888889 k( 5) = ( 0.2000000 0.0000000 -0.0000000), wk = 0.0444444 k( 6) = ( 0.2000000 0.0000000 0.3333333), wk = 0.0888889 k( 7) = ( 0.2000000 0.3333333 -0.0000000), wk = 0.0444444 k( 8) = ( 0.2000000 0.3333333 0.3333333), wk = 0.0888889 k( 9) = ( 0.4000000 0.0000000 -0.0000000), wk = 0.0444444 k( 10) = ( 0.4000000 0.0000000 0.3333333), wk = 0.0888889 k( 11) = ( 0.4000000 0.3333333 -0.0000000), wk = 0.0444444 k( 12) = ( 0.4000000 0.3333333 0.3333333), wk = 0.0888889 k( 13) = ( -0.2000000 0.3333333 0.0000000), wk = 0.0444444 k( 14) = ( -0.2000000 0.3333333 -0.3333333), wk = 0.0888889 k( 15) = ( -0.4000000 0.3333333 0.0000000), wk = 0.0444444 k( 16) = ( -0.4000000 0.3333333 -0.3333333), wk = 0.0888889 Dense grid: 229293 G-vectors FFT dimensions: ( 45, 90, 120) Smooth grid: 101425 G-vectors FFT dimensions: ( 36, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.75 Mb ( 368, 134) NL pseudopotentials 0.94 Mb ( 184, 336) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3190) G-vector shells 0.01 Mb ( 1616) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 3.01 Mb ( 368, 536) Each subspace H/S matrix 0.12 Mb ( 89, 89) Each matrix 1.37 Mb ( 336, 2, 134) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 111.99552, renormalised to 112.00000 Starting wfc are 144 randomized atomic wfcs total cpu time spent up to now is 6.5 secs per-process dynamical memory: 72.6 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 16.9 secs total energy = -806.83902993 Ry Harris-Foulkes estimate = -808.72154445 Ry estimated scf accuracy < 2.42273126 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 4.2 total cpu time spent up to now is 32.8 secs total energy = -805.79119476 Ry Harris-Foulkes estimate = -810.10284167 Ry estimated scf accuracy < 12.67732342 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.16E-03, avg # of iterations = 4.0 total cpu time spent up to now is 47.2 secs total energy = -808.17001834 Ry Harris-Foulkes estimate = -808.30145136 Ry estimated scf accuracy < 0.43264547 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.86E-04, avg # of iterations = 2.0 total cpu time spent up to now is 56.6 secs total energy = -808.18219322 Ry Harris-Foulkes estimate = -808.21224753 Ry estimated scf accuracy < 0.07280789 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.50E-05, avg # of iterations = 3.6 total cpu time spent up to now is 70.0 secs total energy = -808.20196946 Ry Harris-Foulkes estimate = -808.20359657 Ry estimated scf accuracy < 0.00725043 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.47E-06, avg # of iterations = 2.1 total cpu time spent up to now is 80.0 secs total energy = -808.20149195 Ry Harris-Foulkes estimate = -808.20253350 Ry estimated scf accuracy < 0.00293968 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.62E-06, avg # of iterations = 5.2 total cpu time spent up to now is 92.9 secs total energy = -808.20207766 Ry Harris-Foulkes estimate = -808.20209048 Ry estimated scf accuracy < 0.00002780 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.48E-08, avg # of iterations = 3.7 total cpu time spent up to now is 108.4 secs total energy = -808.20209775 Ry Harris-Foulkes estimate = -808.20209923 Ry estimated scf accuracy < 0.00000352 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-09, avg # of iterations = 3.0 total cpu time spent up to now is 119.6 secs total energy = -808.20209827 Ry Harris-Foulkes estimate = -808.20209830 Ry estimated scf accuracy < 0.00000035 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.14E-10, avg # of iterations = 3.0 total cpu time spent up to now is 132.4 secs total energy = -808.20209840 Ry Harris-Foulkes estimate = -808.20209842 Ry estimated scf accuracy < 0.00000008 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.23E-11, avg # of iterations = 1.0 total cpu time spent up to now is 141.1 secs total energy = -808.20209841 Ry Harris-Foulkes estimate = -808.20209841 Ry estimated scf accuracy < 0.00000002 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-11, avg # of iterations = 3.3 total cpu time spent up to now is 153.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 12679 PWs) bands (ev): -13.1014 -13.1014 -13.0961 -13.0961 -12.8926 -12.8926 -12.8906 -12.8906 -11.9192 -11.9192 -11.9173 -11.9173 -11.9052 -11.9052 -11.9037 -11.9037 -11.8499 -11.8499 -11.8460 -11.8460 -11.5912 -11.5912 -11.5886 -11.5886 -9.3755 -9.3755 -9.3749 -9.3749 -9.3744 -9.3744 -9.3676 -9.3676 -9.3513 -9.3513 -9.3491 -9.3491 -9.3246 -9.3246 -9.3211 -9.3211 -9.3126 -9.3126 -9.3091 -9.3091 -9.1066 -9.1066 -9.1037 -9.1037 -6.3675 -6.3675 -6.2278 -6.2278 -6.1154 -6.1154 -5.9331 -5.9331 -1.9651 -1.9651 -1.9268 -1.9268 -1.9017 -1.9017 -1.6347 -1.6347 0.0497 0.0497 0.1166 0.1166 0.2256 0.2256 0.5008 0.5008 1.6605 1.6605 1.7558 1.7558 2.3895 2.3895 2.5957 2.5957 2.6114 2.6114 2.8794 2.8794 2.8910 2.8910 3.2779 3.2779 3.4707 3.4707 3.5481 3.5481 3.9500 3.9500 3.9800 3.9800 4.1819 4.1819 4.6119 4.6119 4.8279 4.8279 4.8857 4.8857 4.9049 4.9049 4.9189 4.9189 5.0448 5.0448 5.2441 5.2441 7.9758 7.9758 7.9767 7.9767 8.2752 8.2752 8.6974 8.6974 9.3257 9.3257 9.4340 9.4340 9.7850 9.7850 10.0589 10.0589 10.2942 10.2942 10.5749 10.5751 10.6441 10.6442 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1340 ( 12705 PWs) bands (ev): -13.1001 -13.1001 -13.0975 -13.0975 -12.8921 -12.8921 -12.8911 -12.8911 -11.9187 -11.9187 -11.9178 -11.9178 -11.9048 -11.9048 -11.9040 -11.9040 -11.8489 -11.8489 -11.8470 -11.8470 -11.5906 -11.5906 -11.5892 -11.5892 -9.3756 -9.3756 -9.3748 -9.3748 -9.3726 -9.3726 -9.3692 -9.3692 -9.3507 -9.3507 -9.3496 -9.3496 -9.3237 -9.3237 -9.3220 -9.3220 -9.3118 -9.3118 -9.3100 -9.3100 -9.1059 -9.1059 -9.1044 -9.1044 -6.3499 -6.3499 -6.2921 -6.2921 -6.0391 -6.0391 -5.9600 -5.9600 -1.9997 -1.9997 -1.9887 -1.9887 -1.7722 -1.7722 -1.6671 -1.6671 0.0850 0.0850 0.1072 0.1072 0.2490 0.2490 0.3950 0.3950 1.6844 1.6844 1.7322 1.7322 2.4800 2.4800 2.5668 2.5668 2.7625 2.7625 2.8803 2.8803 2.8942 2.8942 3.1642 3.1642 3.4211 3.4211 3.6418 3.6418 3.7959 3.7959 3.9770 3.9770 4.3057 4.3057 4.5371 4.5371 4.6930 4.6930 4.8040 4.8040 4.9507 4.9507 5.0740 5.0740 5.1314 5.1314 5.2163 5.2163 7.7947 7.7947 7.9749 7.9749 8.3876 8.3876 8.6760 8.6760 9.3526 9.3526 9.5543 9.5543 9.6979 9.6979 9.9260 9.9260 10.4238 10.4238 10.5590 10.5590 10.6439 10.6439 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794-0.0000 ( 12686 PWs) bands (ev): -13.0990 -13.0990 -13.0964 -13.0964 -12.8922 -12.8922 -12.8912 -12.8912 -11.9185 -11.9185 -11.9176 -11.9176 -11.9050 -11.9050 -11.9042 -11.9042 -11.8488 -11.8488 -11.8468 -11.8468 -11.5917 -11.5917 -11.5904 -11.5904 -9.3780 -9.3780 -9.3771 -9.3771 -9.3698 -9.3698 -9.3676 -9.3676 -9.3507 -9.3507 -9.3495 -9.3495 -9.3237 -9.3237 -9.3219 -9.3219 -9.3115 -9.3115 -9.3098 -9.3098 -9.1090 -9.1090 -9.1076 -9.1076 -6.3133 -6.3133 -6.1889 -6.1889 -6.1568 -6.1568 -6.0094 -6.0094 -1.9224 -1.9224 -1.8826 -1.8826 -1.7194 -1.7194 -1.6020 -1.6020 -0.1524 -0.1524 0.1330 0.1330 0.1493 0.1493 0.1611 0.1611 1.6987 1.6987 1.7490 1.7490 2.5731 2.5731 2.7475 2.7475 2.8284 2.8284 2.8618 2.8618 2.9945 2.9945 3.2663 3.2663 3.5004 3.5004 3.6793 3.6793 3.7743 3.7743 3.9805 3.9805 4.2517 4.2517 4.4123 4.4123 4.7896 4.7896 4.8274 4.8274 4.8656 4.8656 4.9639 4.9639 5.0272 5.0272 5.1689 5.1689 7.5672 7.5672 7.8863 7.8863 8.2774 8.2774 8.4820 8.4820 8.9967 8.9967 9.2346 9.2346 9.8527 9.8527 9.9531 9.9531 10.6816 10.6816 10.7200 10.7200 10.9484 10.9484 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794 0.1340 ( 12665 PWs) bands (ev): -13.0984 -13.0984 -13.0970 -13.0970 -12.8920 -12.8920 -12.8915 -12.8915 -11.9182 -11.9182 -11.9178 -11.9178 -11.9048 -11.9048 -11.9044 -11.9044 -11.8483 -11.8483 -11.8473 -11.8473 -11.5914 -11.5914 -11.5908 -11.5908 -9.3771 -9.3771 -9.3765 -9.3765 -9.3699 -9.3699 -9.3687 -9.3687 -9.3504 -9.3504 -9.3498 -9.3498 -9.3233 -9.3233 -9.3224 -9.3224 -9.3111 -9.3111 -9.3103 -9.3103 -9.1087 -9.1087 -9.1079 -9.1079 -6.3023 -6.3023 -6.2577 -6.2577 -6.0810 -6.0810 -6.0250 -6.0250 -1.9002 -1.9002 -1.8452 -1.8452 -1.7413 -1.7413 -1.6563 -1.6563 -0.0954 -0.0954 0.0357 0.0357 0.1642 0.1642 0.1716 0.1716 1.7129 1.7129 1.7383 1.7383 2.7001 2.7001 2.7949 2.7949 2.8488 2.8488 2.8830 2.8830 3.0377 3.0377 3.1973 3.1973 3.3782 3.3782 3.4201 3.4201 3.8814 3.8814 3.9996 3.9996 4.3688 4.3688 4.5019 4.5019 4.6852 4.6852 4.7856 4.7856 4.9024 4.9024 4.9409 4.9409 5.1034 5.1034 5.1523 5.1523 7.6163 7.6163 7.7793 7.7793 8.0964 8.0964 8.2959 8.2959 9.3672 9.3672 9.4943 9.4943 9.7983 9.7983 9.8494 9.8494 10.7002 10.7002 10.7633 10.7633 10.9397 10.9397 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000-0.0000 ( 12661 PWs) bands (ev): -13.0780 -13.0780 -13.0749 -13.0749 -12.8983 -12.8983 -12.8964 -12.8964 -11.9221 -11.9221 -11.9211 -11.9211 -11.8819 -11.8819 -11.8813 -11.8813 -11.8520 -11.8520 -11.8472 -11.8472 -11.5770 -11.5770 -11.5725 -11.5725 -9.3781 -9.3781 -9.3759 -9.3759 -9.3683 -9.3683 -9.3621 -9.3621 -9.3461 -9.3461 -9.3449 -9.3449 -9.3230 -9.3230 -9.3212 -9.3212 -9.2881 -9.2881 -9.2805 -9.2805 -9.1010 -9.1010 -9.0993 -9.0993 -6.2614 -6.2614 -6.1386 -6.1386 -6.0169 -6.0169 -5.8699 -5.8699 -2.1120 -2.1120 -2.0817 -2.0817 -2.0270 -2.0270 -1.7420 -1.7420 0.0888 0.0888 0.0953 0.0953 0.1427 0.1427 0.2011 0.2011 1.7240 1.7240 1.7912 1.7912 1.9398 1.9398 2.4235 2.4235 2.6208 2.6208 2.7502 2.7502 3.1528 3.1528 3.3016 3.3016 3.4668 3.4668 3.5315 3.5315 3.7409 3.7409 3.9851 3.9851 4.0774 4.0774 4.3692 4.3692 4.4901 4.4901 4.6769 4.6769 4.7024 4.7024 4.8257 4.8257 4.9918 4.9918 5.1734 5.1734 7.7911 7.7911 8.0478 8.0478 8.4286 8.4286 8.7154 8.7154 9.3023 9.3023 9.4666 9.4666 9.5648 9.5648 9.7692 9.7692 10.2284 10.2284 10.6323 10.6323 10.9242 10.9247 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2000-0.0000 0.1340 ( 12685 PWs) bands (ev): -13.0772 -13.0772 -13.0757 -13.0757 -12.8979 -12.8979 -12.8969 -12.8969 -11.9219 -11.9219 -11.9213 -11.9213 -11.8818 -11.8818 -11.8814 -11.8814 -11.8512 -11.8512 -11.8480 -11.8480 -11.5762 -11.5762 -11.5733 -11.5733 -9.3780 -9.3780 -9.3757 -9.3757 -9.3670 -9.3670 -9.3637 -9.3637 -9.3461 -9.3461 -9.3448 -9.3448 -9.3227 -9.3227 -9.3217 -9.3217 -9.2862 -9.2862 -9.2823 -9.2823 -9.1006 -9.1006 -9.0997 -9.0997 -6.2443 -6.2443 -6.1912 -6.1912 -5.9575 -5.9575 -5.8924 -5.8924 -2.1304 -2.1304 -2.1041 -2.1041 -1.9286 -1.9286 -1.7963 -1.7963 0.0575 0.0575 0.0818 0.0818 0.1521 0.1521 0.1811 0.1811 1.7540 1.7540 1.7922 1.7922 2.0357 2.0357 2.2721 2.2721 2.7055 2.7055 2.8969 2.8969 3.0677 3.0677 3.2200 3.2200 3.5157 3.5157 3.6045 3.6045 3.7701 3.7701 3.9369 3.9369 4.1640 4.1640 4.2833 4.2833 4.4790 4.4790 4.5463 4.5463 4.6798 4.6798 4.8213 4.8213 5.0305 5.0305 5.1579 5.1579 7.8297 7.8297 7.9556 7.9556 8.5493 8.5493 8.7688 8.7688 9.2882 9.2882 9.4227 9.4227 9.7245 9.7245 9.8551 9.8551 10.2564 10.2564 10.5129 10.5130 10.7222 10.7227 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794-0.0000 ( 12691 PWs) bands (ev): -13.0765 -13.0765 -13.0749 -13.0749 -12.8984 -12.8984 -12.8962 -12.8962 -11.9220 -11.9220 -11.9212 -11.9212 -11.8818 -11.8818 -11.8814 -11.8814 -11.8517 -11.8517 -11.8475 -11.8475 -11.5782 -11.5782 -11.5731 -11.5731 -9.3783 -9.3783 -9.3772 -9.3772 -9.3655 -9.3655 -9.3624 -9.3624 -9.3457 -9.3457 -9.3447 -9.3447 -9.3237 -9.3237 -9.3219 -9.3219 -9.2866 -9.2866 -9.2820 -9.2820 -9.1045 -9.1045 -9.1006 -9.1006 -6.2105 -6.2105 -6.0901 -6.0901 -6.0717 -6.0717 -5.9368 -5.9368 -2.0847 -2.0847 -2.0624 -2.0624 -1.8918 -1.8918 -1.7500 -1.7500 -0.0432 -0.0432 0.0056 0.0056 0.1120 0.1120 0.1404 0.1404 1.7606 1.7606 1.8126 1.8126 2.1836 2.1836 2.4487 2.4487 2.6674 2.6674 2.9954 2.9954 3.1497 3.1497 3.1763 3.1763 3.3598 3.3598 3.5155 3.5155 3.7470 3.7470 3.9836 3.9836 4.0948 4.0948 4.1901 4.1901 4.5045 4.5045 4.5303 4.5303 4.6827 4.6827 4.8144 4.8144 4.9862 4.9862 5.0680 5.0680 7.7006 7.7006 8.1146 8.1146 8.3942 8.3942 8.7180 8.7180 9.2421 9.2421 9.4297 9.4297 9.7689 9.7689 10.0172 10.0172 10.3468 10.3468 10.5688 10.5688 10.7594 10.7594 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794 0.1340 ( 12664 PWs) bands (ev): -13.0761 -13.0761 -13.0753 -13.0753 -12.8979 -12.8979 -12.8967 -12.8967 -11.9218 -11.9218 -11.9214 -11.9214 -11.8817 -11.8817 -11.8815 -11.8815 -11.8508 -11.8508 -11.8484 -11.8484 -11.5770 -11.5770 -11.5743 -11.5743 -9.3781 -9.3781 -9.3770 -9.3770 -9.3651 -9.3651 -9.3634 -9.3634 -9.3455 -9.3455 -9.3448 -9.3448 -9.3232 -9.3232 -9.3223 -9.3223 -9.2854 -9.2854 -9.2831 -9.2831 -9.1036 -9.1036 -9.1016 -9.1016 -6.1989 -6.1989 -6.1562 -6.1562 -6.0015 -6.0015 -5.9516 -5.9516 -2.0576 -2.0576 -2.0057 -2.0057 -1.9171 -1.9171 -1.8163 -1.8163 -0.0269 -0.0269 0.0359 0.0359 0.0604 0.0604 0.1126 0.1126 1.7603 1.7603 1.7855 1.7855 2.2598 2.2598 2.3935 2.3935 2.8188 2.8188 2.9967 2.9967 3.1247 3.1247 3.1956 3.1956 3.4238 3.4238 3.5342 3.5342 3.7684 3.7684 3.9279 3.9279 4.0852 4.0852 4.1582 4.1582 4.4244 4.4244 4.5334 4.5334 4.6782 4.6782 4.8293 4.8293 4.8982 4.8982 5.0028 5.0028 7.8873 7.8873 8.0867 8.0867 8.5238 8.5238 8.7064 8.7064 9.3253 9.3253 9.4137 9.4137 9.7421 9.7421 9.8265 9.8265 10.3260 10.3260 10.4628 10.4628 10.7631 10.7632 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000-0.0000 ( 12648 PWs) bands (ev): -13.0160 -13.0160 -13.0154 -13.0154 -12.9421 -12.9421 -12.9408 -12.9408 -11.9147 -11.9147 -11.9136 -11.9136 -11.8995 -11.8995 -11.8975 -11.8975 -11.7414 -11.7414 -11.7375 -11.7375 -11.6153 -11.6153 -11.6097 -11.6097 -9.3767 -9.3767 -9.3723 -9.3723 -9.3714 -9.3714 -9.3661 -9.3661 -9.3240 -9.3240 -9.3226 -9.3226 -9.3101 -9.3101 -9.3084 -9.3084 -9.2221 -9.2221 -9.2160 -9.2160 -9.1296 -9.1296 -9.1268 -9.1268 -6.0586 -6.0586 -6.0033 -6.0033 -5.8319 -5.8319 -5.7764 -5.7764 -2.3190 -2.3190 -2.2957 -2.2957 -2.2573 -2.2573 -2.0903 -2.0903 -0.2123 -0.2123 -0.1835 -0.1835 0.1794 0.1794 0.2105 0.2105 1.6640 1.6640 1.7862 1.7862 2.2318 2.2318 2.4097 2.4097 2.5583 2.5583 2.6708 2.6708 2.7875 2.7875 2.9272 2.9272 3.3155 3.3155 3.5117 3.5117 3.5969 3.5969 3.7859 3.7859 3.8967 3.8967 4.0536 4.0536 4.1853 4.1853 4.2249 4.2249 4.7436 4.7436 4.7937 4.7937 4.9831 4.9831 5.1225 5.1225 7.7221 7.7221 8.0776 8.0776 8.2328 8.2328 8.5123 8.5123 8.9252 8.9252 9.1816 9.1816 9.3476 9.3476 9.7196 9.7196 10.4750 10.4750 10.5735 10.5735 10.9138 10.9139 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000-0.0000 0.1340 ( 12653 PWs) bands (ev): -13.0158 -13.0158 -13.0155 -13.0155 -12.9418 -12.9418 -12.9412 -12.9412 -11.9145 -11.9145 -11.9138 -11.9138 -11.8990 -11.8990 -11.8980 -11.8980 -11.7408 -11.7408 -11.7380 -11.7380 -11.6143 -11.6143 -11.6108 -11.6108 -9.3759 -9.3759 -9.3735 -9.3735 -9.3701 -9.3701 -9.3672 -9.3672 -9.3237 -9.3237 -9.3228 -9.3228 -9.3095 -9.3095 -9.3087 -9.3087 -9.2210 -9.2210 -9.2170 -9.2170 -9.1293 -9.1293 -9.1272 -9.1272 -6.0479 -6.0479 -6.0210 -6.0210 -5.8144 -5.8144 -5.7874 -5.7874 -2.3111 -2.3111 -2.2984 -2.2984 -2.2180 -2.2180 -2.1345 -2.1345 -0.1757 -0.1757 -0.1605 -0.1605 0.1361 0.1361 0.1645 0.1645 1.7696 1.7696 1.8562 1.8562 2.1559 2.1559 2.2644 2.2644 2.4645 2.4645 2.5469 2.5469 2.9637 2.9637 3.0259 3.0259 3.2854 3.2854 3.4407 3.4407 3.6426 3.6426 3.8307 3.8307 3.9742 3.9742 4.1016 4.1016 4.2167 4.2167 4.3458 4.3458 4.6869 4.6869 4.7506 4.7506 4.8946 4.8946 5.0649 5.0649 7.6986 7.6986 7.9397 7.9397 8.3268 8.3268 8.4002 8.4002 8.9969 8.9969 9.1825 9.1825 9.6108 9.6108 9.7578 9.7578 10.1858 10.1858 10.4939 10.4939 10.9775 10.9775 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1794-0.0000 ( 12667 PWs) bands (ev): -13.0161 -13.0161 -13.0145 -13.0145 -12.9423 -12.9423 -12.9402 -12.9402 -11.9144 -11.9144 -11.9137 -11.9137 -11.8992 -11.8992 -11.8976 -11.8976 -11.7417 -11.7417 -11.7376 -11.7376 -11.6160 -11.6160 -11.6101 -11.6101 -9.3753 -9.3753 -9.3723 -9.3723 -9.3696 -9.3696 -9.3666 -9.3666 -9.3250 -9.3250 -9.3225 -9.3225 -9.3110 -9.3110 -9.3089 -9.3089 -9.2212 -9.2212 -9.2173 -9.2173 -9.1320 -9.1320 -9.1265 -9.1265 -6.0096 -6.0096 -5.9465 -5.9465 -5.8974 -5.8974 -5.8323 -5.8323 -2.3282 -2.3282 -2.3044 -2.3044 -2.2344 -2.2344 -2.1446 -2.1446 -0.0790 -0.0790 0.0317 0.0317 0.1539 0.1539 0.2027 0.2027 1.6867 1.6867 1.9131 1.9131 2.0328 2.0328 2.2164 2.2164 2.5996 2.5996 2.6287 2.6287 2.6737 2.6737 2.8450 2.8450 3.2868 3.2868 3.4915 3.4915 3.6280 3.6280 3.8565 3.8565 4.0079 4.0079 4.1918 4.1918 4.2443 4.2443 4.3819 4.3819 4.6273 4.6273 4.6745 4.6745 4.7453 4.7453 4.8811 4.8811 7.7399 7.7399 8.2126 8.2126 8.4688 8.4688 8.6444 8.6444 9.3029 9.3029 9.3497 9.3497 9.6664 9.6664 9.7909 9.7909 10.3905 10.3905 10.4921 10.4921 10.8013 10.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.4000 0.1794 0.1340 ( 12666 PWs) bands (ev): -13.0157 -13.0157 -13.0149 -13.0149 -12.9418 -12.9418 -12.9407 -12.9407 -11.9143 -11.9143 -11.9138 -11.9138 -11.8988 -11.8988 -11.8980 -11.8980 -11.7407 -11.7407 -11.7385 -11.7385 -11.6146 -11.6146 -11.6115 -11.6115 -9.3748 -9.3748 -9.3733 -9.3733 -9.3688 -9.3688 -9.3673 -9.3673 -9.3244 -9.3244 -9.3231 -9.3231 -9.3103 -9.3103 -9.3092 -9.3092 -9.2204 -9.2204 -9.2181 -9.2181 -9.1307 -9.1307 -9.1278 -9.1278 -6.0001 -6.0001 -5.9726 -5.9726 -5.8710 -5.8710 -5.8425 -5.8425 -2.3057 -2.3057 -2.2791 -2.2791 -2.2418 -2.2418 -2.1823 -2.1823 -0.0448 -0.0448 0.0154 0.0154 0.1385 0.1385 0.1721 0.1721 1.7827 1.7827 1.9160 1.9160 2.0819 2.0819 2.1657 2.1657 2.5163 2.5163 2.5599 2.5599 2.6779 2.6779 2.7779 2.7779 3.3743 3.3743 3.5821 3.5821 3.7272 3.7272 3.8273 3.8273 3.9966 3.9966 4.0625 4.0625 4.2645 4.2645 4.4170 4.4170 4.5721 4.5721 4.6723 4.6723 4.8051 4.8051 4.8628 4.8628 7.9292 7.9292 8.2601 8.2601 8.3698 8.3698 8.5719 8.5719 9.1356 9.1356 9.2492 9.2492 9.7946 9.7946 9.8851 9.8851 10.2935 10.2935 10.4720 10.4720 10.6974 10.6980 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794 0.0000 ( 12691 PWs) bands (ev): -13.0765 -13.0765 -13.0749 -13.0749 -12.8984 -12.8984 -12.8962 -12.8962 -11.9220 -11.9220 -11.9212 -11.9212 -11.8818 -11.8818 -11.8814 -11.8814 -11.8517 -11.8517 -11.8475 -11.8475 -11.5782 -11.5782 -11.5731 -11.5731 -9.3783 -9.3783 -9.3772 -9.3772 -9.3655 -9.3655 -9.3624 -9.3624 -9.3457 -9.3457 -9.3447 -9.3447 -9.3237 -9.3237 -9.3219 -9.3219 -9.2866 -9.2866 -9.2820 -9.2820 -9.1045 -9.1045 -9.1006 -9.1006 -6.2105 -6.2105 -6.0901 -6.0901 -6.0717 -6.0717 -5.9368 -5.9368 -2.0847 -2.0847 -2.0624 -2.0624 -1.8918 -1.8918 -1.7500 -1.7500 -0.0432 -0.0432 0.0056 0.0056 0.1120 0.1120 0.1404 0.1404 1.7606 1.7606 1.8126 1.8126 2.1836 2.1836 2.4487 2.4487 2.6674 2.6674 2.9954 2.9954 3.1497 3.1497 3.1763 3.1763 3.3598 3.3598 3.5155 3.5155 3.7470 3.7470 3.9836 3.9836 4.0948 4.0948 4.1901 4.1901 4.5045 4.5045 4.5303 4.5303 4.6827 4.6827 4.8144 4.8144 4.9862 4.9862 5.0680 5.0680 7.7006 7.7006 8.1146 8.1146 8.3942 8.3942 8.7180 8.7180 9.2421 9.2421 9.4297 9.4297 9.7689 9.7689 10.0172 10.0172 10.3468 10.3468 10.5688 10.5688 10.7593 10.7593 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.1794-0.1340 ( 12664 PWs) bands (ev): -13.0761 -13.0761 -13.0753 -13.0753 -12.8979 -12.8979 -12.8967 -12.8967 -11.9218 -11.9218 -11.9214 -11.9214 -11.8817 -11.8817 -11.8815 -11.8815 -11.8508 -11.8508 -11.8484 -11.8484 -11.5770 -11.5770 -11.5743 -11.5743 -9.3781 -9.3781 -9.3770 -9.3770 -9.3651 -9.3651 -9.3634 -9.3634 -9.3455 -9.3455 -9.3448 -9.3448 -9.3232 -9.3232 -9.3223 -9.3223 -9.2854 -9.2854 -9.2831 -9.2831 -9.1036 -9.1036 -9.1016 -9.1016 -6.1989 -6.1989 -6.1562 -6.1562 -6.0015 -6.0015 -5.9516 -5.9516 -2.0576 -2.0576 -2.0057 -2.0057 -1.9171 -1.9171 -1.8163 -1.8163 -0.0269 -0.0269 0.0359 0.0359 0.0604 0.0604 0.1126 0.1126 1.7603 1.7603 1.7855 1.7855 2.2598 2.2598 2.3935 2.3935 2.8188 2.8188 2.9967 2.9967 3.1247 3.1247 3.1956 3.1956 3.4238 3.4238 3.5342 3.5342 3.7684 3.7684 3.9279 3.9279 4.0852 4.0852 4.1582 4.1582 4.4244 4.4244 4.5334 4.5334 4.6782 4.6782 4.8293 4.8293 4.8982 4.8982 5.0028 5.0028 7.8873 7.8873 8.0867 8.0867 8.5238 8.5238 8.7064 8.7064 9.3253 9.3253 9.4137 9.4137 9.7421 9.7421 9.8265 9.8265 10.3260 10.3260 10.4628 10.4628 10.7631 10.7631 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1794 0.0000 ( 12667 PWs) bands (ev): -13.0161 -13.0161 -13.0145 -13.0145 -12.9423 -12.9423 -12.9402 -12.9402 -11.9144 -11.9144 -11.9137 -11.9137 -11.8992 -11.8992 -11.8976 -11.8976 -11.7417 -11.7417 -11.7376 -11.7376 -11.6160 -11.6160 -11.6101 -11.6101 -9.3753 -9.3753 -9.3723 -9.3723 -9.3696 -9.3696 -9.3666 -9.3666 -9.3250 -9.3250 -9.3225 -9.3225 -9.3110 -9.3110 -9.3089 -9.3089 -9.2212 -9.2212 -9.2173 -9.2173 -9.1320 -9.1320 -9.1265 -9.1265 -6.0096 -6.0096 -5.9465 -5.9465 -5.8974 -5.8974 -5.8323 -5.8323 -2.3282 -2.3282 -2.3044 -2.3044 -2.2344 -2.2344 -2.1446 -2.1446 -0.0790 -0.0790 0.0317 0.0317 0.1539 0.1539 0.2027 0.2027 1.6867 1.6867 1.9131 1.9131 2.0328 2.0328 2.2164 2.2164 2.5996 2.5996 2.6287 2.6287 2.6737 2.6737 2.8450 2.8450 3.2868 3.2868 3.4915 3.4915 3.6280 3.6280 3.8565 3.8565 4.0079 4.0079 4.1918 4.1918 4.2443 4.2443 4.3819 4.3819 4.6273 4.6273 4.6745 4.6745 4.7453 4.7453 4.8811 4.8811 7.7399 7.7399 8.2126 8.2126 8.4688 8.4688 8.6444 8.6444 9.3029 9.3029 9.3497 9.3497 9.6664 9.6664 9.7909 9.7909 10.3905 10.3905 10.4921 10.4921 10.8013 10.8013 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 =-0.4000 0.1794-0.1340 ( 12666 PWs) bands (ev): -13.0157 -13.0157 -13.0149 -13.0149 -12.9418 -12.9418 -12.9407 -12.9407 -11.9143 -11.9143 -11.9138 -11.9138 -11.8988 -11.8988 -11.8980 -11.8980 -11.7407 -11.7407 -11.7385 -11.7385 -11.6146 -11.6146 -11.6115 -11.6115 -9.3748 -9.3748 -9.3733 -9.3733 -9.3688 -9.3688 -9.3673 -9.3673 -9.3244 -9.3244 -9.3231 -9.3231 -9.3103 -9.3103 -9.3092 -9.3092 -9.2204 -9.2204 -9.2181 -9.2181 -9.1307 -9.1307 -9.1278 -9.1278 -6.0001 -6.0001 -5.9726 -5.9726 -5.8710 -5.8710 -5.8425 -5.8425 -2.3057 -2.3057 -2.2791 -2.2791 -2.2418 -2.2418 -2.1823 -2.1823 -0.0448 -0.0448 0.0154 0.0154 0.1385 0.1385 0.1721 0.1721 1.7827 1.7827 1.9160 1.9160 2.0819 2.0819 2.1657 2.1657 2.5163 2.5163 2.5599 2.5599 2.6779 2.6779 2.7779 2.7779 3.3743 3.3743 3.5821 3.5821 3.7272 3.7272 3.8273 3.8273 3.9966 3.9966 4.0625 4.0625 4.2645 4.2645 4.4170 4.4170 4.5721 4.5721 4.6723 4.6723 4.8051 4.8051 4.8628 4.8628 7.9292 7.9292 8.2601 8.2601 8.3698 8.3698 8.5719 8.5719 9.1356 9.1356 9.2492 9.2492 9.7946 9.7946 9.8851 9.8851 10.2935 10.2935 10.4720 10.4720 10.6979 10.6981 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 6.4797 ev ! total energy = -808.20209841 Ry Harris-Foulkes estimate = -808.20209841 Ry estimated scf accuracy < 2.2E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -340.97602251 Ry hartree contribution = 232.90985726 Ry xc contribution = -224.52622978 Ry ewald contribution = -475.60970339 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 12 iterations Writing output data file HPbIO.save init_run : 3.86s CPU 3.99s WALL ( 1 calls) electrons : 145.44s CPU 146.82s WALL ( 1 calls) Called by init_run: wfcinit : 3.34s CPU 3.37s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 125.38s CPU 126.57s WALL ( 12 calls) sum_band : 18.05s CPU 18.17s WALL ( 12 calls) v_of_rho : 0.11s CPU 0.12s WALL ( 13 calls) v_h : 0.01s CPU 0.01s WALL ( 13 calls) v_xc : 0.10s CPU 0.11s WALL ( 13 calls) newd : 1.87s CPU 1.92s WALL ( 13 calls) mix_rho : 0.08s CPU 0.09s WALL ( 12 calls) Called by c_bands: init_us_2 : 0.17s CPU 0.20s WALL ( 400 calls) cegterg : 122.25s CPU 123.35s WALL ( 192 calls) Called by sum_band: sum_band:bec : 1.99s CPU 1.97s WALL ( 192 calls) addusdens : 1.17s CPU 1.19s WALL ( 12 calls) Called by *egterg: h_psi : 76.40s CPU 77.29s WALL ( 818 calls) s_psi : 7.02s CPU 7.09s WALL ( 818 calls) g_psi : 0.09s CPU 0.10s WALL ( 610 calls) cdiaghg : 28.84s CPU 29.01s WALL ( 802 calls) cegterg:over : 5.17s CPU 5.21s WALL ( 610 calls) cegterg:upda : 3.24s CPU 3.27s WALL ( 610 calls) cegterg:last : 1.34s CPU 1.33s WALL ( 192 calls) cdiaghg:chol : 1.18s CPU 1.20s WALL ( 802 calls) cdiaghg:inve : 0.93s CPU 0.95s WALL ( 802 calls) cdiaghg:para : 2.07s CPU 2.07s WALL ( 1604 calls) Called by h_psi: h_psi:vloc : 64.91s CPU 65.83s WALL ( 818 calls) h_psi:vnl : 11.38s CPU 11.31s WALL ( 818 calls) add_vuspsi : 5.78s CPU 5.75s WALL ( 818 calls) General routines calbec : 7.62s CPU 7.60s WALL ( 1010 calls) fft : 0.33s CPU 0.31s WALL ( 387 calls) ffts : 0.04s CPU 0.04s WALL ( 100 calls) fftw : 74.36s CPU 75.26s WALL ( 325872 calls) interpolate : 0.13s CPU 0.12s WALL ( 100 calls) Parallel routines fft_scatter : 49.08s CPU 49.33s WALL ( 326359 calls) PWSCF : 2m38.03s CPU 2m41.06s WALL This run was terminated on: 0:42: 3 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=