Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:33: 9 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 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 R & G space division: proc/nbgrp/npool/nimage = 36 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 F.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S 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: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 176 176 47 7906 7906 1097 Max 177 177 48 7911 7911 1100 Sum 6369 6369 1709 284707 284707 39511 bravais-lattice index = 14 lattice parameter (alat) = 15.8151 a.u. unit-cell volume = 2946.0545 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 182.00 number of Kohn-Sham states= 218 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 15.815117 celldm(2)= 1.000000 celldm(3)= 0.744772 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 0.744772 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.000000 -0.000000 ) b(3) = ( 0.000000 0.000000 1.342692 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 2 for F read from file: /users/gautes/Pseudo/F.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: ce20c52fa94def3fe434d52ed9f7ea44 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 1105 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 Mn 15.00 54.93800 Mn( 1.00) F 7.00 18.99840 F( 1.00) Cs 9.00 132.90550 Cs( 1.00) 16 Sym. Ops., with inversion, found ( 8 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 ) ( 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 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 180 deg rotation - cart. axis [1,1,0] cryst. s( 5) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 5) = ( 0.0000000 1.0000000 -0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 6 180 deg rotation - cart. axis [1,-1,0] cryst. s( 6) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 6) = ( -0.0000000 -1.0000000 -0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 7 90 deg rotation - cart. axis [0,0,-1] cryst. s( 7) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.0000000 1.0000000 0.0000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 90 deg rotation - cart. axis [0,0,1] cryst. s( 8) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( 0.0000000 -1.0000000 0.0000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inversion cryst. s( 9) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 9) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(10) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(10) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(11) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(11) = ( 1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 12 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(12) = ( -1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(12) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 13 inv. 180 deg rotation - cart. axis [1,1,0] cryst. s(13) = ( 0 -1 0 ) f =( 0.5000000 ) ( -1 0 0 ) ( -0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(13) = ( -0.0000000 -1.0000000 0.0000000 ) f =( 0.5000000 ) ( -1.0000000 0.0000000 0.0000000 ) ( -0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [1,-1,0] cryst. s(14) = ( 0 1 0 ) f =( -0.5000000 ) ( 1 0 0 ) ( 0.5000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s(14) = ( 0.0000000 1.0000000 0.0000000 ) f =( -0.5000000 ) ( 1.0000000 -0.0000000 0.0000000 ) ( 0.5000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 15 inv. 90 deg rotation - cart. axis [0,0,-1] cryst. s(15) = ( 0 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(15) = ( 0.0000000 -1.0000000 -0.0000000 ) ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 16 inv. 90 deg rotation - cart. axis [0,0,1] cryst. s(16) = ( 0 -1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(16) = ( -0.0000000 1.0000000 -0.0000000 ) ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group D_4h(4/mmm) there are 14 classes and 4 irreducible representations the character table: E -E 2C4 -2C4 C2 2C2' 2C2'' i -i 2S4 -2S4 s_h -C2 -2C2' -2C2' -s_h G_6+ 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 2.00 -2.00 1.41 -1.41 0.00 G_7+ 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 2.00 -2.00 -1.41 1.41 0.00 G_6- 2.00 -2.00 1.41 -1.41 0.00 0.00 0.00 -2.00 2.00 -1.41 1.41 0.00 G_7- 2.00 -2.00 -1.41 1.41 0.00 0.00 0.00 -2.00 2.00 1.41 -1.41 0.00 2s_v 2s_d -2s_v -2s_d G_6+ 0.00 0.00 G_7+ 0.00 0.00 G_6- 0.00 0.00 G_7- 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C4 7 8 90 deg rotation - cart. axis [0,0,-1] -2C4 -7 -8 90 deg rotation - cart. axis [0,0,-1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 2C2'-2C2' 3 -3 4 -4 180 deg rotation - cart. axis [0,1,0] 2C2''-2C2' 5 -5 6 -6 180 deg rotation - cart. axis [1,1,0] i 9 inversion -i -9 inversion E 2S4 15 16 inv. 90 deg rotation - cart. axis [0,0,-1] -2S4 -15 -16 inv. 90 deg rotation - cart. axis [0,0,-1] E s_h -s_h 10 -10 inv. 180 deg rotation - cart. axis [0,0,1] 2s_v-2s_v 11 -11 12 -12 inv. 180 deg rotation - cart. axis [0,1,0] 2s_d-2s_d 13 -13 14 -14 inv. 180 deg rotation - cart. axis [1,1,0] Cartesian axes number of k points= 9 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.3356730), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6713461), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3356730), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6713461), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3356730), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6713461), wk = 0.1111111 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0277778 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.2500000), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.1111111 Dense grid: 284707 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.63 Mb ( 1992, 218) NL pseudopotentials 9.67 Mb ( 996, 636) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 7911) G-vector shells 0.03 Mb ( 3547) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.50 Mb ( 1992, 872) Each subspace H/S matrix 0.73 Mb ( 218, 218) Each matrix 4.23 Mb ( 636, 2, 218) Arrays for rho mixing 2.25 Mb ( 18432, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 181.76983, renormalised to 182.00000 Starting wfc are 212 randomized atomic wfcs + 6 random wfc total cpu time spent up to now is 10.5 secs per-process dynamical memory: 4.2 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 6.8 total cpu time spent up to now is 43.9 secs total energy = -1326.29134704 Ry Harris-Foulkes estimate = -1331.78172173 Ry estimated scf accuracy < 6.65385223 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.0 total cpu time spent up to now is 77.8 secs total energy = -1318.48065757 Ry Harris-Foulkes estimate = -1343.50190141 Ry estimated scf accuracy < 117.29722784 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.66E-03, avg # of iterations = 3.4 total cpu time spent up to now is 109.2 secs total energy = -1329.69574526 Ry Harris-Foulkes estimate = -1331.52464476 Ry estimated scf accuracy < 4.58008636 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 2.2 total cpu time spent up to now is 136.5 secs total energy = -1330.22413780 Ry Harris-Foulkes estimate = -1330.41805502 Ry estimated scf accuracy < 1.30957809 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.20E-04, avg # of iterations = 3.8 total cpu time spent up to now is 162.1 secs total energy = -1330.22938695 Ry Harris-Foulkes estimate = -1330.35123808 Ry estimated scf accuracy < 0.97038535 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.33E-04, avg # of iterations = 1.1 total cpu time spent up to now is 184.9 secs total energy = -1330.21264623 Ry Harris-Foulkes estimate = -1330.25684194 Ry estimated scf accuracy < 0.51415883 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 3.1 total cpu time spent up to now is 209.7 secs total energy = -1330.17536963 Ry Harris-Foulkes estimate = -1330.22973693 Ry estimated scf accuracy < 0.45728923 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-04, avg # of iterations = 1.0 total cpu time spent up to now is 232.5 secs total energy = -1330.09542023 Ry Harris-Foulkes estimate = -1330.18349952 Ry estimated scf accuracy < 0.23195812 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-04, avg # of iterations = 5.8 total cpu time spent up to now is 261.5 secs total energy = -1330.10198438 Ry Harris-Foulkes estimate = -1330.11985018 Ry estimated scf accuracy < 0.13070718 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-05, avg # of iterations = 1.1 total cpu time spent up to now is 284.3 secs total energy = -1330.10329276 Ry Harris-Foulkes estimate = -1330.11096756 Ry estimated scf accuracy < 0.04410260 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.42E-05, avg # of iterations = 5.9 total cpu time spent up to now is 313.1 secs total energy = -1330.10570884 Ry Harris-Foulkes estimate = -1330.10585721 Ry estimated scf accuracy < 0.00076124 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 9.0 total cpu time spent up to now is 358.3 secs total energy = -1330.10580797 Ry Harris-Foulkes estimate = -1330.10590477 Ry estimated scf accuracy < 0.00105299 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.18E-07, avg # of iterations = 1.0 total cpu time spent up to now is 381.7 secs total energy = -1330.10586397 Ry Harris-Foulkes estimate = -1330.10586941 Ry estimated scf accuracy < 0.00008337 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.58E-08, avg # of iterations = 1.0 total cpu time spent up to now is 404.6 secs total energy = -1330.10586663 Ry Harris-Foulkes estimate = -1330.10586721 Ry estimated scf accuracy < 0.00000582 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-09, avg # of iterations = 3.0 total cpu time spent up to now is 435.7 secs total energy = -1330.10586751 Ry Harris-Foulkes estimate = -1330.10586825 Ry estimated scf accuracy < 0.00000413 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.27E-09, avg # of iterations = 2.0 total cpu time spent up to now is 460.2 secs total energy = -1330.10586789 Ry Harris-Foulkes estimate = -1330.10586794 Ry estimated scf accuracy < 0.00000059 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-10, avg # of iterations = 1.4 total cpu time spent up to now is 483.3 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35581 PWs) bands (ev): -75.6545 -75.6545 -75.6520 -75.6520 -45.3805 -45.3805 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.4050 -18.4050 -18.3285 -18.3285 -17.8794 -17.8794 -17.8668 -17.8668 -17.8594 -17.8594 -17.8528 -17.8528 -17.8527 -17.8527 -17.8277 -17.8277 -17.8222 -17.8222 -17.8192 -17.8192 -17.7858 -17.7858 -17.7795 -17.7795 -15.1492 -15.1492 -15.1084 -15.1084 -13.8568 -13.8568 -13.8410 -13.8410 -13.5498 -13.5498 -13.5497 -13.5497 -13.5256 -13.5256 -13.5135 -13.5135 -2.8733 -2.8733 -2.7851 -2.7851 -2.7773 -2.7773 -2.7147 -2.7147 -2.6480 -2.6480 -2.3275 -2.3275 -2.0066 -2.0066 -1.7876 -1.7876 -1.7157 -1.7157 -1.6472 -1.6472 -1.5583 -1.5583 -1.5168 -1.5168 -1.5058 -1.5058 -1.3589 -1.3589 -1.3061 -1.3061 -1.1762 -1.1762 -1.1247 -1.1247 -1.0977 -1.0977 -1.0201 -1.0201 -0.9658 -0.9658 -0.8780 -0.8780 -0.8078 -0.8078 -0.7954 -0.7954 -0.6939 -0.6939 -0.4297 -0.4297 -0.4024 -0.4024 -0.1143 -0.1143 -0.0581 -0.0581 -0.0012 -0.0012 0.0114 0.0114 0.0137 0.0137 0.2648 0.2648 0.2960 0.2960 0.3180 0.3180 0.3385 0.3385 0.4989 0.4989 1.1163 1.1163 1.1196 1.1196 1.1267 1.1267 1.1316 1.1316 1.1474 1.1474 1.2663 1.2663 1.3460 1.3460 1.3520 1.3520 1.3987 1.3987 1.4927 1.4927 1.5358 1.5358 1.6023 1.6023 1.6236 1.6236 1.6460 1.6460 1.7002 1.7002 1.7422 1.7422 1.7805 1.7805 1.7985 1.7985 3.1267 3.1267 3.1686 3.1686 3.5494 3.5494 3.5865 3.5865 3.6710 3.6710 3.6773 3.6773 4.3471 4.3471 4.3599 4.3599 4.3773 4.3773 4.3804 4.3804 4.4353 4.4353 4.4400 4.4400 6.5913 6.5913 6.6148 6.6148 6.6152 6.6152 6.6685 6.6685 9.7927 9.7927 10.3704 10.3704 10.3813 10.3813 11.1501 11.1501 11.2189 11.2189 11.2278 11.2278 11.3415 11.3415 11.5887 11.5887 11.5967 11.5967 11.8249 11.8251 11.8719 11.8719 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9694 0.9694 0.9246 0.9246 0.7747 0.7747 0.7321 0.7321 0.0461 0.0461 0.0331 0.0331 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3357 ( 35594 PWs) bands (ev): -75.6539 -75.6539 -75.6530 -75.6530 -45.3805 -45.3805 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3946 -18.3946 -18.3228 -18.3228 -17.8768 -17.8768 -17.8677 -17.8677 -17.8651 -17.8651 -17.8538 -17.8538 -17.8486 -17.8486 -17.8440 -17.8440 -17.8300 -17.8300 -17.8149 -17.8149 -17.7833 -17.7833 -17.7767 -17.7767 -15.1404 -15.1404 -15.0993 -15.0993 -13.8708 -13.8708 -13.8548 -13.8548 -13.5548 -13.5548 -13.5548 -13.5548 -13.5263 -13.5263 -13.5179 -13.5179 -2.8141 -2.8141 -2.7796 -2.7796 -2.7159 -2.7159 -2.6950 -2.6950 -2.5839 -2.5839 -2.3603 -2.3603 -1.8522 -1.8522 -1.7800 -1.7800 -1.7245 -1.7245 -1.6218 -1.6218 -1.5550 -1.5550 -1.5079 -1.5079 -1.4712 -1.4712 -1.2875 -1.2875 -1.1854 -1.1854 -1.1034 -1.1034 -1.0885 -1.0885 -1.0407 -1.0407 -1.0182 -1.0182 -0.9562 -0.9562 -0.7238 -0.7238 -0.6622 -0.6622 -0.6526 -0.6526 -0.5996 -0.5996 -0.4645 -0.4645 -0.4509 -0.4509 -0.3544 -0.3544 -0.3038 -0.3038 -0.2481 -0.2481 -0.2177 -0.2177 0.0113 0.0113 0.0671 0.0671 0.2862 0.2862 0.2975 0.2975 0.3898 0.3898 0.4394 0.4394 1.0912 1.0912 1.1260 1.1260 1.2054 1.2054 1.2299 1.2299 1.2310 1.2310 1.2729 1.2729 1.3664 1.3664 1.3887 1.3887 1.4131 1.4131 1.4175 1.4175 1.4706 1.4706 1.5223 1.5223 1.5494 1.5494 1.5842 1.5842 1.6094 1.6094 1.7220 1.7220 1.7681 1.7681 1.7928 1.7928 3.1126 3.1126 3.1536 3.1536 3.3219 3.3219 3.3725 3.3725 3.6652 3.6652 3.6712 3.6712 4.3490 4.3490 4.3645 4.3645 4.3722 4.3722 4.3785 4.3785 4.4270 4.4270 4.4399 4.4399 6.5812 6.5812 6.6084 6.6084 6.6131 6.6131 6.6743 6.6743 10.2659 10.2659 10.7703 10.7703 10.7863 10.7863 11.1357 11.1357 11.2658 11.2658 11.2721 11.2721 11.3027 11.3027 11.3144 11.3144 11.3505 11.3505 11.6309 11.6309 11.7686 11.9466 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 0.9649 0.9649 0.8977 0.8977 0.8328 0.8328 0.7577 0.7577 0.0816 0.0816 0.0332 0.0332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6713 ( 35698 PWs) bands (ev): -75.6551 -75.6551 -75.6546 -75.6546 -45.3805 -45.3805 -45.3805 -45.3805 -44.1743 -44.1743 -44.1742 -44.1742 -44.1648 -44.1648 -44.1647 -44.1647 -18.3837 -18.3837 -18.3170 -18.3170 -17.8734 -17.8734 -17.8690 -17.8690 -17.8689 -17.8689 -17.8581 -17.8581 -17.8549 -17.8549 -17.8462 -17.8462 -17.8384 -17.8384 -17.8134 -17.8134 -17.7809 -17.7809 -17.7740 -17.7740 -15.1315 -15.1315 -15.0901 -15.0901 -13.8850 -13.8850 -13.8688 -13.8688 -13.5598 -13.5598 -13.5598 -13.5598 -13.5269 -13.5269 -13.5224 -13.5224 -2.7810 -2.7810 -2.7562 -2.7562 -2.7015 -2.7015 -2.5955 -2.5955 -2.5267 -2.5267 -2.3957 -2.3957 -1.8877 -1.8877 -1.7692 -1.7692 -1.6337 -1.6337 -1.5497 -1.5497 -1.4548 -1.4548 -1.4041 -1.4041 -1.2454 -1.2454 -1.1764 -1.1764 -1.1367 -1.1367 -1.1201 -1.1201 -1.0771 -1.0771 -1.0371 -1.0371 -0.9399 -0.9399 -0.8572 -0.8572 -0.7785 -0.7785 -0.7519 -0.7519 -0.7319 -0.7319 -0.6850 -0.6850 -0.5959 -0.5959 -0.5289 -0.5289 -0.2828 -0.2828 -0.1861 -0.1861 -0.1784 -0.1784 -0.0897 -0.0897 -0.0804 -0.0804 -0.0703 -0.0703 0.0657 0.0657 0.1147 0.1147 0.1988 0.1988 0.3826 0.3826 1.0380 1.0380 1.1184 1.1184 1.1193 1.1193 1.2157 1.2157 1.2623 1.2623 1.2977 1.2977 1.3125 1.3125 1.3822 1.3822 1.4472 1.4472 1.4659 1.4659 1.4760 1.4760 1.5154 1.5154 1.5428 1.5428 1.5616 1.5616 1.5648 1.5648 1.6920 1.6920 1.7577 1.7577 1.7878 1.7878 3.0732 3.0732 3.1183 3.1183 3.1378 3.1378 3.1628 3.1628 3.6599 3.6599 3.6653 3.6653 4.3349 4.3349 4.3507 4.3507 4.3618 4.3618 4.3750 4.3750 4.4290 4.4290 4.4437 4.4437 6.5585 6.5585 6.6006 6.6006 6.6082 6.6082 6.6806 6.6806 10.9036 10.9036 10.9719 10.9719 11.1455 11.1455 11.1500 11.1500 11.1672 11.1672 11.3388 11.3388 11.4389 11.4389 11.8242 11.8242 11.8843 11.8843 11.8937 11.8938 11.8953 11.8953 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 0.9872 0.9872 0.9604 0.9604 0.9148 0.9148 0.8026 0.8026 0.0712 0.0712 0.0253 0.0253 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 35597 PWs) bands (ev): -75.6538 -75.6538 -75.6532 -75.6532 -45.3804 -45.3804 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3872 -18.3872 -18.3491 -18.3491 -17.8793 -17.8793 -17.8710 -17.8710 -17.8528 -17.8528 -17.8528 -17.8528 -17.8401 -17.8401 -17.8268 -17.8268 -17.8232 -17.8232 -17.8077 -17.8077 -17.8003 -17.8003 -17.7892 -17.7892 -15.1391 -15.1391 -15.1187 -15.1187 -13.8524 -13.8524 -13.8446 -13.8446 -13.5436 -13.5436 -13.5409 -13.5409 -13.5313 -13.5313 -13.5226 -13.5226 -2.8730 -2.8730 -2.8296 -2.8296 -2.7439 -2.7439 -2.7262 -2.7262 -2.5538 -2.5538 -2.4037 -2.4037 -1.9386 -1.9386 -1.7911 -1.7911 -1.7675 -1.7675 -1.7262 -1.7262 -1.6251 -1.6251 -1.5993 -1.5993 -1.5238 -1.5238 -1.4403 -1.4403 -1.2278 -1.2278 -1.1782 -1.1782 -1.1096 -1.1096 -1.0347 -1.0347 -0.9790 -0.9790 -0.9349 -0.9349 -0.8481 -0.8481 -0.7744 -0.7744 -0.6425 -0.6425 -0.5046 -0.5046 -0.3910 -0.3910 -0.3063 -0.3063 -0.2880 -0.2880 -0.2128 -0.2128 -0.1501 -0.1501 0.0004 0.0004 0.0821 0.0821 0.1886 0.1886 0.2708 0.2708 0.3191 0.3191 0.4644 0.4644 0.5703 0.5703 1.1175 1.1175 1.1201 1.1201 1.1544 1.1544 1.1608 1.1608 1.1830 1.1830 1.2246 1.2246 1.2401 1.2401 1.3434 1.3434 1.3597 1.3597 1.4385 1.4385 1.4908 1.4908 1.6085 1.6085 1.6251 1.6251 1.6622 1.6622 1.6824 1.6824 1.7324 1.7324 1.7613 1.7613 1.7748 1.7748 3.2647 3.2647 3.2965 3.2965 3.5320 3.5320 3.5510 3.5510 3.5603 3.5603 3.5791 3.5791 4.3627 4.3627 4.3695 4.3695 4.3886 4.3886 4.3934 4.3934 4.4433 4.4433 4.4441 4.4441 6.6098 6.6098 6.6131 6.6131 6.6166 6.6166 6.6535 6.6535 10.2687 10.2687 10.5699 10.5699 10.6081 10.6081 11.0474 11.0474 11.1361 11.1361 11.1833 11.1833 11.2880 11.2880 11.3077 11.3077 11.3703 11.3703 11.5917 11.5918 11.6347 11.6348 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 0.9090 0.9090 0.8586 0.8586 0.5986 0.5986 0.5128 0.5128 0.0261 0.0261 0.0247 0.0247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3357 ( 35606 PWs) bands (ev): -75.6540 -75.6540 -75.6531 -75.6531 -45.3805 -45.3805 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3778 -18.3778 -18.3421 -18.3421 -17.8762 -17.8762 -17.8693 -17.8693 -17.8620 -17.8620 -17.8587 -17.8587 -17.8397 -17.8397 -17.8365 -17.8365 -17.8294 -17.8294 -17.8035 -17.8035 -17.7975 -17.7975 -17.7861 -17.7861 -15.1304 -15.1304 -15.1098 -15.1098 -13.8664 -13.8664 -13.8584 -13.8584 -13.5474 -13.5474 -13.5457 -13.5457 -13.5331 -13.5331 -13.5272 -13.5272 -2.8173 -2.8173 -2.7859 -2.7859 -2.7337 -2.7337 -2.6800 -2.6800 -2.5259 -2.5259 -2.4059 -2.4059 -1.8535 -1.8535 -1.7972 -1.7972 -1.6932 -1.6932 -1.6287 -1.6287 -1.5571 -1.5571 -1.5082 -1.5082 -1.4321 -1.4321 -1.4129 -1.4129 -1.1764 -1.1764 -1.1393 -1.1393 -1.0861 -1.0861 -1.0330 -1.0330 -0.9579 -0.9579 -0.8798 -0.8798 -0.8360 -0.8360 -0.7904 -0.7904 -0.7310 -0.7310 -0.6888 -0.6888 -0.3769 -0.3769 -0.3478 -0.3478 -0.2685 -0.2685 -0.1778 -0.1778 -0.0935 -0.0935 -0.0417 -0.0417 0.0217 0.0217 0.0931 0.0931 0.1979 0.1979 0.2274 0.2274 0.3510 0.3510 0.4144 0.4144 1.1222 1.1222 1.1343 1.1343 1.1467 1.1467 1.1794 1.1794 1.1991 1.1991 1.2182 1.2182 1.2335 1.2335 1.2580 1.2580 1.3959 1.3959 1.4139 1.4139 1.4967 1.4967 1.5168 1.5168 1.6286 1.6286 1.6412 1.6412 1.6700 1.6700 1.7221 1.7221 1.7388 1.7388 1.7611 1.7611 3.2504 3.2504 3.2848 3.2848 3.3392 3.3392 3.3572 3.3572 3.5300 3.5300 3.5463 3.5463 4.3657 4.3657 4.3718 4.3718 4.3790 4.3790 4.3844 4.3844 4.4366 4.4366 4.4453 4.4453 6.5997 6.5997 6.6057 6.6057 6.6217 6.6217 6.6606 6.6606 10.5311 10.5311 10.8544 10.8544 10.9433 10.9433 10.9930 10.9930 11.2019 11.2019 11.3053 11.3053 11.3587 11.3587 11.4993 11.4993 11.5766 11.5766 11.7786 11.7786 11.9355 11.9355 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 0.8891 0.8891 0.8365 0.8365 0.7517 0.7517 0.6700 0.6700 0.0419 0.0419 0.0226 0.0226 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6713 ( 35608 PWs) bands (ev): -75.6537 -75.6537 -75.6534 -75.6534 -45.3804 -45.3804 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3680 -18.3680 -18.3348 -18.3348 -17.8712 -17.8712 -17.8698 -17.8698 -17.8695 -17.8695 -17.8604 -17.8604 -17.8527 -17.8527 -17.8443 -17.8443 -17.8287 -17.8287 -17.8017 -17.8017 -17.7939 -17.7939 -17.7832 -17.7832 -15.1214 -15.1214 -15.1007 -15.1007 -13.8805 -13.8805 -13.8724 -13.8724 -13.5513 -13.5513 -13.5506 -13.5506 -13.5348 -13.5348 -13.5318 -13.5318 -2.7547 -2.7547 -2.7436 -2.7436 -2.7209 -2.7209 -2.6336 -2.6336 -2.4939 -2.4939 -2.4119 -2.4119 -1.8342 -1.8342 -1.7913 -1.7913 -1.6293 -1.6293 -1.5272 -1.5272 -1.4556 -1.4556 -1.4103 -1.4103 -1.3214 -1.3214 -1.2726 -1.2726 -1.2145 -1.2145 -1.1336 -1.1336 -1.0559 -1.0559 -0.9939 -0.9939 -0.9467 -0.9467 -0.8823 -0.8823 -0.7607 -0.7607 -0.7107 -0.7107 -0.6683 -0.6683 -0.6177 -0.6177 -0.4624 -0.4624 -0.4228 -0.4228 -0.3839 -0.3839 -0.3269 -0.3269 -0.2616 -0.2616 -0.2534 -0.2534 -0.0078 -0.0078 0.0897 0.0897 0.1260 0.1260 0.1646 0.1646 0.2472 0.2472 0.4095 0.4095 1.0633 1.0633 1.1413 1.1413 1.1560 1.1560 1.1966 1.1966 1.2171 1.2171 1.2540 1.2540 1.2605 1.2605 1.3238 1.3238 1.3265 1.3265 1.4139 1.4139 1.4318 1.4318 1.4459 1.4459 1.6047 1.6047 1.6342 1.6342 1.6385 1.6385 1.6977 1.6977 1.7224 1.7224 1.7546 1.7546 3.1056 3.1056 3.1434 3.1434 3.2481 3.2481 3.2752 3.2752 3.5226 3.5226 3.5400 3.5400 4.3563 4.3563 4.3617 4.3617 4.3752 4.3752 4.3843 4.3843 4.4432 4.4432 4.4497 4.4497 6.6003 6.6003 6.6068 6.6068 6.6100 6.6100 6.6708 6.6708 11.0987 11.0987 11.1555 11.1555 11.1815 11.1815 11.2413 11.2413 11.2809 11.2809 11.3679 11.3679 11.5708 11.5708 11.6530 11.6530 11.7051 11.7051 11.7304 11.7304 11.7627 11.7627 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 0.9411 0.9411 0.9149 0.9149 0.7995 0.7995 0.6724 0.6724 0.0263 0.0263 0.0164 0.0164 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.0000 ( 35606 PWs) bands (ev): -75.6542 -75.6542 -75.6531 -75.6531 -45.3805 -45.3805 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3774 -18.3774 -18.3583 -18.3583 -17.8750 -17.8750 -17.8651 -17.8651 -17.8528 -17.8528 -17.8528 -17.8528 -17.8483 -17.8483 -17.8282 -17.8282 -17.8242 -17.8242 -17.8222 -17.8222 -17.7926 -17.7926 -17.7828 -17.7828 -15.1340 -15.1340 -15.1238 -15.1238 -13.8501 -13.8501 -13.8461 -13.8461 -13.5544 -13.5544 -13.5470 -13.5470 -13.5225 -13.5225 -13.5147 -13.5147 -2.9143 -2.9143 -2.8974 -2.8974 -2.6729 -2.6729 -2.6245 -2.6245 -2.5566 -2.5566 -2.4529 -2.4529 -1.9757 -1.9757 -1.9243 -1.9243 -1.7678 -1.7678 -1.7579 -1.7579 -1.6285 -1.6285 -1.5287 -1.5287 -1.4460 -1.4460 -1.4122 -1.4122 -1.2005 -1.2005 -1.1604 -1.1604 -1.0856 -1.0856 -1.0427 -1.0427 -0.9559 -0.9559 -0.8811 -0.8811 -0.8696 -0.8696 -0.8251 -0.8251 -0.7790 -0.7790 -0.6118 -0.6118 -0.2655 -0.2655 -0.2250 -0.2250 -0.1782 -0.1782 -0.1122 -0.1122 -0.0383 -0.0383 0.0094 0.0094 0.1231 0.1231 0.1655 0.1655 0.2860 0.2860 0.3080 0.3080 0.3161 0.3161 0.5018 0.5018 1.0106 1.0106 1.1070 1.1070 1.1082 1.1082 1.1172 1.1172 1.1755 1.1755 1.2001 1.2001 1.2083 1.2083 1.2179 1.2179 1.3972 1.3972 1.4799 1.4799 1.5258 1.5258 1.6088 1.6088 1.6308 1.6308 1.6597 1.6597 1.7003 1.7003 1.7398 1.7398 1.7737 1.7737 1.7950 1.7950 3.1689 3.1689 3.3010 3.3010 3.5252 3.5252 3.5635 3.5635 3.5726 3.5726 3.6577 3.6577 4.3693 4.3693 4.3743 4.3743 4.3996 4.3996 4.4005 4.4005 4.4483 4.4483 4.4505 4.4505 6.6129 6.6129 6.6144 6.6144 6.6295 6.6295 6.6471 6.6471 10.5526 10.5526 10.6075 10.6075 10.7930 10.7930 11.0045 11.0045 11.0097 11.0097 11.0964 11.0964 11.2216 11.2216 11.5644 11.5644 11.5778 11.5778 11.6115 11.6115 11.7934 11.7936 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 0.8608 0.8608 0.8100 0.8100 0.3986 0.3986 0.3841 0.3841 0.0182 0.0182 0.0155 0.0155 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333 0.3357 ( 35577 PWs) bands (ev): -75.6537 -75.6537 -75.6527 -75.6527 -45.3804 -45.3804 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3686 -18.3686 -18.3507 -18.3507 -17.8724 -17.8724 -17.8670 -17.8670 -17.8605 -17.8605 -17.8529 -17.8529 -17.8476 -17.8476 -17.8369 -17.8369 -17.8336 -17.8336 -17.8195 -17.8195 -17.7894 -17.7894 -17.7800 -17.7800 -15.1253 -15.1253 -15.1150 -15.1150 -13.8639 -13.8639 -13.8600 -13.8600 -13.5573 -13.5573 -13.5492 -13.5492 -13.5276 -13.5276 -13.5194 -13.5194 -2.8435 -2.8435 -2.8219 -2.8219 -2.6822 -2.6822 -2.6093 -2.6093 -2.5436 -2.5436 -2.4476 -2.4476 -1.8419 -1.8419 -1.8018 -1.8018 -1.7449 -1.7449 -1.6752 -1.6752 -1.6206 -1.6206 -1.5615 -1.5615 -1.4202 -1.4202 -1.3580 -1.3580 -1.1868 -1.1868 -1.1573 -1.1573 -1.0568 -1.0568 -1.0279 -1.0279 -0.8791 -0.8791 -0.8681 -0.8681 -0.8303 -0.8303 -0.7234 -0.7234 -0.6616 -0.6616 -0.6235 -0.6235 -0.3791 -0.3791 -0.2937 -0.2937 -0.2062 -0.2062 -0.1919 -0.1919 -0.1377 -0.1377 -0.0707 -0.0707 0.0087 0.0087 0.0402 0.0402 0.1869 0.1869 0.2621 0.2621 0.3481 0.3481 0.3818 0.3818 1.1134 1.1134 1.1332 1.1332 1.1446 1.1446 1.1570 1.1570 1.1795 1.1795 1.1904 1.1904 1.2074 1.2074 1.2148 1.2148 1.3367 1.3367 1.4104 1.4104 1.4648 1.4648 1.5150 1.5150 1.6163 1.6163 1.6663 1.6663 1.6956 1.6956 1.7246 1.7246 1.7465 1.7465 1.7765 1.7765 3.1566 3.1566 3.2875 3.2875 3.3395 3.3395 3.3564 3.3564 3.5216 3.5216 3.6535 3.6535 4.3780 4.3780 4.3834 4.3834 4.3853 4.3853 4.3940 4.3940 4.4463 4.4463 4.4514 4.4514 6.6071 6.6071 6.6117 6.6117 6.6368 6.6368 6.6563 6.6563 10.7957 10.7957 10.9161 10.9161 10.9544 10.9544 11.1040 11.1040 11.2216 11.2216 11.3360 11.3360 11.4747 11.4747 11.5287 11.5287 11.6678 11.6678 11.7591 11.7591 11.9362 11.9362 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 0.7646 0.7646 0.6856 0.6856 0.6558 0.6558 0.5013 0.5013 0.0211 0.0211 0.0146 0.0146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6713 ( 35592 PWs) bands (ev): -75.6535 -75.6535 -75.6532 -75.6532 -45.3804 -45.3804 -45.3804 -45.3804 -44.1742 -44.1742 -44.1742 -44.1742 -44.1647 -44.1647 -44.1647 -44.1647 -18.3595 -18.3595 -18.3429 -18.3429 -17.8697 -17.8697 -17.8690 -17.8690 -17.8656 -17.8656 -17.8536 -17.8536 -17.8508 -17.8508 -17.8446 -17.8446 -17.8416 -17.8416 -17.8172 -17.8172 -17.7864 -17.7864 -17.7774 -17.7774 -15.1164 -15.1164 -15.1060 -15.1060 -13.8780 -13.8780 -13.8740 -13.8740 -13.5603 -13.5603 -13.5515 -13.5515 -13.5327 -13.5327 -13.5240 -13.5240 -2.7616 -2.7616 -2.7502 -2.7502 -2.6788 -2.6788 -2.5745 -2.5745 -2.5519 -2.5519 -2.4536 -2.4536 -1.8201 -1.8201 -1.8024 -1.8024 -1.6345 -1.6345 -1.5525 -1.5525 -1.4315 -1.4315 -1.3948 -1.3948 -1.3589 -1.3589 -1.3017 -1.3017 -1.2360 -1.2360 -1.1648 -1.1648 -1.1464 -1.1464 -1.0500 -1.0500 -0.8948 -0.8948 -0.8523 -0.8523 -0.7487 -0.7487 -0.7305 -0.7305 -0.6724 -0.6724 -0.6203 -0.6203 -0.3690 -0.3690 -0.2766 -0.2766 -0.2554 -0.2554 -0.2069 -0.2069 -0.1429 -0.1429 -0.1141 -0.1141 -0.0427 -0.0427 0.0337 0.0337 0.0534 0.0534 0.0911 0.0911 0.1377 0.1377 0.3179 0.3179 1.0367 1.0367 1.0451 1.0451 1.1478 1.1478 1.1668 1.1668 1.1853 1.1853 1.2132 1.2132 1.2982 1.2982 1.3141 1.3141 1.3522 1.3522 1.3761 1.3761 1.4098 1.4098 1.4522 1.4522 1.5757 1.5757 1.6592 1.6592 1.6890 1.6890 1.7020 1.7020 1.7242 1.7242 1.7586 1.7586 3.1071 3.1071 3.1319 3.1319 3.1550 3.1550 3.2846 3.2846 3.5156 3.5156 3.6498 3.6498 4.3669 4.3669 4.3681 4.3681 4.3875 4.3875 4.3935 4.3935 4.4491 4.4491 4.4532 4.4532 6.6056 6.6056 6.6127 6.6127 6.6358 6.6358 6.6649 6.6649 11.1412 11.1412 11.2131 11.2131 11.2363 11.2363 11.2977 11.2977 11.4600 11.4600 11.5213 11.5213 11.6137 11.6137 11.6503 11.6503 11.6712 11.6712 11.9114 11.9114 11.9540 11.9540 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 0.8807 0.8807 0.8710 0.8710 0.6174 0.6174 0.5095 0.5095 0.0172 0.0172 0.0127 0.0127 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.3941 ev ! total energy = -1330.10586793 Ry Harris-Foulkes estimate = -1330.10586793 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -983.99862323 Ry hartree contribution = 578.17799783 Ry xc contribution = -217.41991881 Ry ewald contribution = -706.86076584 Ry smearing contrib. (-TS) = -0.00455788 Ry convergence has been achieved in 17 iterations Writing output data file Cs3MnF7.save init_run : 13.71s CPU 9.66s WALL ( 1 calls) electrons : 651.64s CPU 472.93s WALL ( 1 calls) Called by init_run: wfcinit : 10.90s CPU 7.63s WALL ( 1 calls) potinit : 0.33s CPU 0.22s WALL ( 1 calls) Called by electrons: c_bands : 495.37s CPU 386.69s WALL ( 17 calls) sum_band : 133.50s CPU 68.87s WALL ( 17 calls) v_of_rho : 0.53s CPU 0.27s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.49s CPU 0.25s WALL ( 18 calls) newd : 22.04s CPU 16.99s WALL ( 18 calls) mix_rho : 0.63s CPU 0.33s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.41s CPU 2.33s WALL ( 315 calls) cegterg : 423.54s CPU 349.50s WALL ( 153 calls) Called by sum_band: sum_band:bec : 1.43s CPU 0.77s WALL ( 153 calls) addusdens : 2.05s CPU 1.46s WALL ( 17 calls) Called by *egterg: h_psi : 275.74s CPU 201.81s WALL ( 654 calls) s_psi : 27.72s CPU 27.74s WALL ( 654 calls) g_psi : 0.84s CPU 0.85s WALL ( 492 calls) cdiaghg : 49.21s CPU 49.96s WALL ( 645 calls) cegterg:over : 24.46s CPU 24.41s WALL ( 492 calls) cegterg:upda : 20.77s CPU 21.48s WALL ( 492 calls) cegterg:last : 9.17s CPU 9.21s WALL ( 153 calls) cdiaghg:chol : 3.22s CPU 3.35s WALL ( 645 calls) cdiaghg:inve : 2.51s CPU 2.55s WALL ( 645 calls) cdiaghg:para : 4.71s CPU 4.79s WALL ( 1290 calls) Called by h_psi: h_psi:vloc : 203.08s CPU 129.36s WALL ( 654 calls) h_psi:vnl : 70.34s CPU 70.43s WALL ( 654 calls) add_vuspsi : 38.20s CPU 38.22s WALL ( 654 calls) General routines calbec : 72.86s CPU 52.94s WALL ( 807 calls) fft : 1.30s CPU 0.66s WALL ( 338 calls) fftw : 271.33s CPU 160.53s WALL ( 376532 calls) Parallel routines fft_scatter : 74.00s CPU 57.15s WALL ( 376870 calls) PWSCF : 11m15.47s CPU 8m19.50s WALL This run was terminated on: 19:41:28 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=