Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:30:49 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 177 177 47 7967 7967 1107 Max 178 178 48 7972 7972 1110 Sum 6393 6393 1725 286883 286883 39911 bravais-lattice index = 14 lattice parameter (alat) = 15.8548 a.u. unit-cell volume = 2967.5083 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 180.00 number of Kohn-Sham states= 216 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)= 15.854801 celldm(2)= 1.000000 celldm(3)= 0.744577 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 0.744577 ) 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 1.343045 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Cr 14.00 51.99610 Cr( 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 0.3357612), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6715223), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3357612), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6715223), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3357612), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6715223), 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: 286883 G-vectors FFT dimensions: ( 96, 96, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 6.63 Mb ( 2012, 216) NL pseudopotentials 9.76 Mb ( 1006, 636) Each V/rho on FFT grid 0.28 Mb ( 18432) Each G-vector array 0.06 Mb ( 7969) G-vector shells 0.03 Mb ( 3636) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 26.53 Mb ( 2012, 864) Each subspace H/S matrix 0.71 Mb ( 216, 216) Each matrix 4.19 Mb ( 636, 2, 216) 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 179.76804, renormalised to 180.00000 Starting wfc are 212 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 10.1 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 = 6.3 total cpu time spent up to now is 42.5 secs total energy = -1255.99121208 Ry Harris-Foulkes estimate = -1265.70360565 Ry estimated scf accuracy < 11.47219549 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 4.9 total cpu time spent up to now is 85.8 secs total energy = -1248.12305859 Ry Harris-Foulkes estimate = -1287.34431346 Ry estimated scf accuracy < 158.26276165 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-03, avg # of iterations = 2.8 total cpu time spent up to now is 116.4 secs total energy = -1262.82380309 Ry Harris-Foulkes estimate = -1264.63336398 Ry estimated scf accuracy < 4.51088526 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-03, avg # of iterations = 2.0 total cpu time spent up to now is 142.3 secs total energy = -1263.26540346 Ry Harris-Foulkes estimate = -1263.46721782 Ry estimated scf accuracy < 0.97234626 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-04, avg # of iterations = 4.0 total cpu time spent up to now is 169.0 secs total energy = -1263.25960696 Ry Harris-Foulkes estimate = -1263.31659453 Ry estimated scf accuracy < 0.44482914 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.47E-04, avg # of iterations = 2.3 total cpu time spent up to now is 192.9 secs total energy = -1263.21856822 Ry Harris-Foulkes estimate = -1263.28441908 Ry estimated scf accuracy < 0.39394577 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.19E-04, avg # of iterations = 1.7 total cpu time spent up to now is 216.1 secs total energy = -1263.21342027 Ry Harris-Foulkes estimate = -1263.23690255 Ry estimated scf accuracy < 0.30584507 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.70E-04, avg # of iterations = 1.2 total cpu time spent up to now is 238.9 secs total energy = -1263.17679543 Ry Harris-Foulkes estimate = -1263.22104964 Ry estimated scf accuracy < 0.11662704 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 8.4 total cpu time spent up to now is 270.9 secs total energy = -1263.18043435 Ry Harris-Foulkes estimate = -1263.18647751 Ry estimated scf accuracy < 0.02193206 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.22E-05, avg # of iterations = 4.7 total cpu time spent up to now is 298.3 secs total energy = -1263.18027953 Ry Harris-Foulkes estimate = -1263.18213569 Ry estimated scf accuracy < 0.00449868 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-06, avg # of iterations = 6.7 total cpu time spent up to now is 330.1 secs total energy = -1263.18089688 Ry Harris-Foulkes estimate = -1263.18097907 Ry estimated scf accuracy < 0.00048012 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 3.0 total cpu time spent up to now is 356.8 secs total energy = -1263.18095957 Ry Harris-Foulkes estimate = -1263.18096523 Ry estimated scf accuracy < 0.00005901 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-08, avg # of iterations = 3.0 total cpu time spent up to now is 384.9 secs total energy = -1263.18096909 Ry Harris-Foulkes estimate = -1263.18096950 Ry estimated scf accuracy < 0.00000378 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.10E-09, avg # of iterations = 3.8 total cpu time spent up to now is 419.8 secs total energy = -1263.18097023 Ry Harris-Foulkes estimate = -1263.18097039 Ry estimated scf accuracy < 0.00000082 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.53E-10, avg # of iterations = 2.0 total cpu time spent up to now is 444.6 secs total energy = -1263.18097032 Ry Harris-Foulkes estimate = -1263.18097033 Ry estimated scf accuracy < 0.00000006 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.23E-11, avg # of iterations = 3.0 total cpu time spent up to now is 475.7 secs total energy = -1263.18097033 Ry Harris-Foulkes estimate = -1263.18097034 Ry estimated scf accuracy < 0.00000004 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.34E-11, avg # of iterations = 2.0 total cpu time spent up to now is 499.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 35821 PWs) bands (ev): -67.9689 -67.9689 -67.9683 -67.9683 -40.0043 -40.0043 -40.0042 -40.0042 -39.0266 -39.0266 -39.0265 -39.0265 -39.0196 -39.0196 -39.0196 -39.0196 -18.3737 -18.3737 -18.2968 -18.2968 -17.9113 -17.9113 -17.8836 -17.8836 -17.8836 -17.8836 -17.8516 -17.8516 -17.8382 -17.8382 -17.8291 -17.8291 -17.7974 -17.7974 -17.7915 -17.7915 -17.7568 -17.7568 -17.7493 -17.7493 -15.1528 -15.1528 -15.1128 -15.1128 -13.9124 -13.9124 -13.8969 -13.8969 -13.5803 -13.5803 -13.5803 -13.5803 -13.5562 -13.5562 -13.5456 -13.5456 -2.9177 -2.9177 -2.7940 -2.7940 -2.7916 -2.7916 -2.7658 -2.7658 -2.6674 -2.6674 -2.3622 -2.3622 -1.9890 -1.9890 -1.7613 -1.7613 -1.7303 -1.7303 -1.6681 -1.6681 -1.5707 -1.5707 -1.5269 -1.5269 -1.5011 -1.5011 -1.4035 -1.4035 -1.3547 -1.3547 -1.1244 -1.1244 -1.0436 -1.0436 -1.0009 -1.0009 -0.9283 -0.9283 -0.9177 -0.9177 -0.9004 -0.9004 -0.8186 -0.8186 -0.7002 -0.7002 -0.5868 -0.5868 -0.3995 -0.3995 -0.3699 -0.3699 -0.0192 -0.0192 0.0175 0.0175 0.0505 0.0505 0.0558 0.0558 0.0709 0.0709 0.3283 0.3283 0.3434 0.3434 0.3541 0.3541 0.4103 0.4103 0.5690 0.5690 1.0748 1.0748 1.0787 1.0787 1.0860 1.0860 1.0896 1.0896 1.1050 1.1050 1.2255 1.2255 1.3074 1.3074 1.3110 1.3110 1.3553 1.3553 1.4657 1.4657 1.4880 1.4880 1.5715 1.5715 1.5769 1.5769 1.5993 1.5993 1.6640 1.6640 1.6939 1.6939 1.7341 1.7341 1.7520 1.7520 3.1220 3.1220 3.1637 3.1637 3.5335 3.5335 3.5699 3.5699 3.6544 3.6544 3.6610 3.6610 5.0208 5.0208 5.0340 5.0340 5.0480 5.0480 5.0512 5.0512 5.0959 5.0959 5.0996 5.0996 7.3710 7.3710 7.4012 7.4012 7.4024 7.4024 7.4605 7.4605 9.7352 9.7352 10.3391 10.3391 10.3503 10.3503 11.1349 11.1349 11.1658 11.1658 11.1918 11.1918 11.2950 11.2950 11.5578 11.5579 11.5661 11.5661 11.7193 11.7196 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 0.8853 0.8853 0.7449 0.7449 0.5110 0.5110 0.4518 0.4518 0.0299 0.0299 0.0230 0.0230 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3358 ( 35834 PWs) bands (ev): -67.9690 -67.9690 -67.9686 -67.9686 -40.0043 -40.0043 -40.0042 -40.0042 -39.0266 -39.0266 -39.0266 -39.0266 -39.0197 -39.0197 -39.0196 -39.0196 -18.3632 -18.3632 -18.2911 -18.2911 -17.9085 -17.9085 -17.8925 -17.8925 -17.8924 -17.8924 -17.8498 -17.8498 -17.8311 -17.8311 -17.8216 -17.8216 -17.8112 -17.8112 -17.7995 -17.7995 -17.7545 -17.7545 -17.7465 -17.7465 -15.1439 -15.1439 -15.1036 -15.1036 -13.9264 -13.9264 -13.9107 -13.9107 -13.5853 -13.5853 -13.5853 -13.5853 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5.0904 5.1025 5.1025 7.3602 7.3602 7.3941 7.3941 7.3988 7.3988 7.4689 7.4689 10.2081 10.2081 10.7331 10.7331 10.7495 10.7495 11.0732 11.0733 11.2375 11.2375 11.2459 11.2459 11.2642 11.2642 11.2762 11.2762 11.3037 11.3037 11.5798 11.5798 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 0.8319 0.8319 0.6640 0.6640 0.5790 0.5790 0.4375 0.4375 0.0443 0.0443 0.0186 0.0186 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6715 ( 35954 PWs) bands (ev): -67.9707 -67.9707 -67.9695 -67.9695 -40.0045 -40.0045 -40.0043 -40.0043 -39.0269 -39.0269 -39.0268 -39.0268 -39.0200 -39.0200 -39.0196 -39.0196 -18.3523 -18.3523 -18.2853 -18.2853 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1.3580 1.4210 1.4210 1.4322 1.4322 1.4329 1.4329 1.4700 1.4700 1.4979 1.4979 1.5137 1.5137 1.5387 1.5387 1.6438 1.6438 1.7108 1.7108 1.7409 1.7409 3.0693 3.0693 3.1149 3.1149 3.1350 3.1350 3.1553 3.1553 3.6436 3.6436 3.6495 3.6495 5.0134 5.0134 5.0312 5.0312 5.0381 5.0381 5.0555 5.0555 5.0948 5.0948 5.1108 5.1108 7.3437 7.3437 7.3855 7.3855 7.3926 7.3926 7.4742 7.4742 10.8633 10.8633 10.9240 10.9240 11.1083 11.1083 11.1131 11.1131 11.1226 11.1226 11.3149 11.3149 11.3672 11.3672 11.7767 11.7767 11.8361 11.8361 11.8413 11.8414 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 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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 ( 35869 PWs) bands (ev): -67.9695 -67.9695 -67.9688 -67.9688 -40.0044 -40.0044 -40.0043 -40.0043 -39.0267 -39.0267 -39.0266 -39.0266 -39.0197 -39.0197 -39.0196 -39.0196 -18.3558 -18.3558 -18.3175 -18.3175 -17.9041 -17.9041 -17.8836 -17.8836 -17.8836 -17.8836 -17.8808 -17.8808 -17.8143 -17.8143 -17.8007 -17.8007 -17.7965 -17.7965 -17.7913 -17.7913 -17.7716 -17.7716 -17.7635 -17.7635 -15.1430 -15.1430 -15.1230 -15.1230 -13.9082 -13.9082 -13.9004 -13.9004 -13.5741 -13.5741 -13.5718 -13.5718 -13.5619 -13.5619 -13.5543 -13.5543 -2.9148 -2.9148 -2.8661 -2.8661 -2.7638 -2.7638 -2.7410 -2.7410 -2.5792 -2.5792 -2.4324 -2.4324 -1.9259 -1.9259 -1.7951 -1.7951 -1.7680 -1.7680 -1.7195 -1.7195 -1.6363 -1.6363 -1.5945 -1.5945 -1.5397 -1.5397 -1.4618 -1.4618 -1.2371 -1.2371 -1.1370 -1.1370 -1.0777 -1.0777 -1.0086 -1.0086 -0.9110 -0.9110 -0.8614 -0.8614 -0.7933 -0.7933 -0.7373 -0.7373 -0.5727 -0.5727 -0.4430 -0.4430 -0.3390 -0.3390 -0.2739 -0.2739 -0.2393 -0.2393 -0.1365 -0.1365 -0.1092 -0.1092 0.0539 0.0539 0.1522 0.1522 0.2645 0.2645 0.3294 0.3294 0.3828 0.3828 0.5069 0.5069 0.6208 0.6208 1.0758 1.0758 1.0781 1.0781 1.1200 1.1200 1.1233 1.1233 1.1471 1.1471 1.1849 1.1849 1.2007 1.2007 1.3107 1.3107 1.3337 1.3337 1.4004 1.4004 1.4598 1.4598 1.5695 1.5695 1.5769 1.5769 1.6170 1.6170 1.6370 1.6370 1.6836 1.6836 1.7148 1.7148 1.7282 1.7282 3.2571 3.2571 3.2892 3.2892 3.5182 3.5182 3.5379 3.5379 3.5445 3.5445 3.5632 3.5632 5.0317 5.0317 5.0407 5.0407 5.0569 5.0569 5.0588 5.0588 5.1013 5.1013 5.1034 5.1034 7.3968 7.3968 7.4011 7.4011 7.4025 7.4025 7.4435 7.4435 10.2069 10.2069 10.5351 10.5351 10.5745 10.5745 11.0219 11.0219 11.0912 11.0912 11.1310 11.1310 11.2461 11.2461 11.2590 11.2590 11.3305 11.3305 11.5554 11.5554 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 0.7752 0.7752 0.6401 0.6401 0.3518 0.3518 0.3211 0.3211 0.0204 0.0204 0.0175 0.0175 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3358 ( 35855 PWs) bands (ev): -67.9692 -67.9692 -67.9688 -67.9688 -40.0043 -40.0043 -40.0043 -40.0043 -39.0267 -39.0267 -39.0266 -39.0266 -39.0197 -39.0197 -39.0196 -39.0196 -18.3464 -18.3464 -18.3104 -18.3104 -17.9013 -17.9013 -17.8927 -17.8927 -17.8920 -17.8920 -17.8768 -17.8768 -17.8114 -17.8114 -17.8090 -17.8090 -17.7999 -17.7999 -17.7924 -17.7924 -17.7694 -17.7694 -17.7605 -17.7605 -15.1341 -15.1341 -15.1139 -15.1139 -13.9221 -13.9221 -13.9142 -13.9142 -13.5780 -13.5780 -13.5766 -13.5766 -13.5637 -13.5637 -13.5588 -13.5588 -2.8617 -2.8617 -2.8238 -2.8238 -2.7575 -2.7575 -2.6965 -2.6965 -2.5499 -2.5499 -2.4303 -2.4303 -1.8480 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11.1691 11.1691 11.2616 11.2616 11.3094 11.3094 11.4653 11.4653 11.5409 11.5409 11.7303 11.7303 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 0.6486 0.6486 0.5658 0.5658 0.4694 0.4694 0.3618 0.3618 0.0243 0.0243 0.0143 0.0143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6715 ( 35884 PWs) bands (ev): -67.9694 -67.9694 -67.9692 -67.9692 -40.0043 -40.0043 -40.0043 -40.0043 -39.0267 -39.0267 -39.0267 -39.0267 -39.0197 -39.0197 -39.0197 -39.0197 -18.3366 -18.3366 -18.3031 -18.3031 -17.8998 -17.8998 -17.8998 -17.8998 -17.8974 -17.8974 -17.8731 -17.8731 -17.8232 -17.8232 -17.8159 -17.8159 -17.8000 -17.8000 -17.7886 -17.7886 -17.7666 -17.7666 -17.7573 -17.7573 -15.1250 -15.1250 -15.1047 -15.1047 -13.9361 -13.9361 -13.9282 -13.9282 -13.5819 -13.5819 -13.5814 -13.5814 -13.5654 -13.5654 -13.5633 -13.5633 -2.8044 -2.8044 -2.7803 -2.7803 -2.7500 -2.7500 -2.6529 -2.6529 -2.5181 -2.5181 -2.4321 -2.4321 -1.8170 -1.8170 -1.7779 -1.7779 -1.6463 -1.6463 -1.5384 -1.5384 -1.4663 -1.4663 -1.3830 -1.3830 -1.3370 -1.3370 -1.2757 -1.2757 -1.2246 -1.2246 -1.1244 -1.1244 -1.0414 -1.0414 -0.9430 -0.9430 -0.8913 -0.8913 -0.8255 -0.8255 -0.6997 -0.6997 -0.6613 -0.6613 -0.6109 -0.6109 -0.5694 -0.5694 -0.4186 -0.4186 -0.3772 -0.3772 -0.3351 -0.3351 -0.2879 -0.2879 -0.2291 -0.2291 -0.2089 -0.2089 0.0827 0.0827 0.1709 0.1709 0.1911 0.1911 0.2359 0.2359 0.2963 0.2963 0.4609 0.4609 1.0315 1.0315 1.1059 1.1059 1.1141 1.1141 1.1560 1.1560 1.1791 1.1791 1.2123 1.2123 1.2186 1.2186 1.2945 1.2945 1.3016 1.3016 1.3843 1.3843 1.3982 1.3982 1.4159 1.4159 1.5590 1.5590 1.5858 1.5858 1.5932 1.5932 1.6491 1.6491 1.6759 1.6759 1.7087 1.7087 3.1000 3.1000 3.1364 3.1364 3.2414 3.2414 3.2683 3.2683 3.5091 3.5091 3.5265 3.5265 5.0313 5.0313 5.0369 5.0369 5.0488 5.0488 5.0582 5.0582 5.1060 5.1060 5.1132 5.1132 7.3832 7.3832 7.3883 7.3883 7.3968 7.3968 7.4638 7.4638 11.0665 11.0665 11.1174 11.1174 11.1328 11.1328 11.1870 11.1870 11.2410 11.2410 11.3075 11.3075 11.5263 11.5263 11.6055 11.6055 11.6469 11.6469 11.6944 11.6944 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 0.7808 0.7808 0.7029 0.7029 0.4964 0.4964 0.3309 0.3309 0.0144 0.0144 0.0086 0.0086 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 35850 PWs) bands (ev): -67.9691 -67.9691 -67.9689 -67.9689 -40.0043 -40.0043 -40.0043 -40.0043 -39.0267 -39.0267 -39.0266 -39.0266 -39.0197 -39.0197 -39.0196 -39.0196 -18.3461 -18.3461 -18.3270 -18.3270 -17.8943 -17.8943 -17.8836 -17.8836 -17.8836 -17.8836 -17.8760 -17.8760 -17.8356 -17.8356 -17.8093 -17.8093 -17.7941 -17.7941 -17.7937 -17.7937 -17.7671 -17.7671 -17.7531 -17.7531 -15.1379 -15.1379 -15.1279 -15.1279 -13.9058 -13.9058 -13.9019 -13.9019 -13.5847 -13.5847 -13.5775 -13.5775 -13.5537 -13.5537 -13.5462 -13.5462 -2.9501 -2.9501 -2.9312 -2.9312 -2.6965 -2.6965 -2.6457 -2.6457 -2.5816 -2.5816 -2.4792 -2.4792 -1.9678 -1.9678 -1.9235 -1.9235 -1.7799 -1.7799 -1.7725 -1.7725 -1.6102 -1.6102 -1.5324 -1.5324 -1.4546 -1.4546 -1.4015 -1.4015 -1.2004 -1.2004 -1.1323 -1.1323 -1.0906 -1.0906 -1.0226 -1.0226 -0.8951 -0.8951 -0.8238 -0.8238 -0.7901 -0.7901 -0.7768 -0.7768 -0.7096 -0.7096 -0.5426 -0.5426 -0.2170 -0.2170 -0.1617 -0.1617 -0.1444 -0.1444 -0.0488 -0.0488 0.0174 0.0174 0.0613 0.0613 0.1946 0.1946 0.2351 0.2351 0.3387 0.3387 0.3562 0.3562 0.3750 0.3750 0.5477 0.5477 0.9754 0.9754 1.0656 1.0656 1.0664 1.0664 1.0874 1.0874 1.1354 1.1354 1.1645 1.1645 1.1711 1.1711 1.1784 1.1784 1.3699 1.3699 1.4522 1.4522 1.4908 1.4908 1.5742 1.5742 1.5849 1.5849 1.6129 1.6129 1.6525 1.6525 1.6907 1.6907 1.7269 1.7269 1.7484 1.7484 3.1640 3.1640 3.2930 3.2930 3.5133 3.5133 3.5478 3.5478 3.5566 3.5566 3.6430 3.6430 5.0381 5.0381 5.0424 5.0424 5.0673 5.0673 5.0676 5.0676 5.1084 5.1084 5.1095 5.1095 7.4033 7.4033 7.4049 7.4049 7.4136 7.4136 7.4376 7.4376 10.5164 10.5164 10.5450 10.5450 10.7537 10.7537 10.9665 10.9665 10.9751 10.9751 11.0496 11.0496 11.1672 11.1672 11.5148 11.5148 11.5444 11.5444 11.5457 11.5458 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 0.6842 0.6842 0.6113 0.6113 0.2016 0.2016 0.1986 0.1986 0.0122 0.0122 0.0112 0.0112 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3358 ( 35860 PWs) bands (ev): -67.9692 -67.9692 -67.9689 -67.9689 -40.0043 -40.0043 -40.0043 -40.0043 -39.0267 -39.0267 -39.0267 -39.0267 -39.0197 -39.0197 -39.0196 -39.0196 -18.3373 -18.3373 -18.3193 -18.3193 -17.8940 -17.8940 -17.8925 -17.8925 -17.8896 -17.8896 -17.8735 -17.8735 -17.8285 -17.8285 -17.8101 -17.8101 -17.8042 -17.8042 -17.7991 -17.7991 -17.7642 -17.7642 -17.7505 -17.7505 -15.1291 -15.1291 -15.1190 -15.1190 -13.9197 -13.9197 -13.9157 -13.9157 -13.5877 -13.5877 -13.5797 -13.5797 -13.5589 -13.5589 -13.5508 -13.5508 -2.8836 -2.8836 -2.8622 -2.8622 -2.7027 -2.7027 -2.6283 -2.6283 -2.5682 -2.5682 -2.4721 -2.4721 -1.8391 -1.8391 -1.8044 -1.8044 -1.7445 -1.7445 -1.6830 -1.6830 -1.6126 -1.6126 -1.5479 -1.5479 -1.4218 -1.4218 -1.3604 -1.3604 -1.1800 -1.1800 -1.1643 -1.1643 -1.0451 -1.0451 -1.0395 -1.0395 -0.8071 -0.8071 -0.7887 -0.7887 -0.7630 -0.7630 -0.6498 -0.6498 -0.6001 -0.6001 -0.5670 -0.5670 -0.3298 -0.3298 -0.2427 -0.2427 -0.1675 -0.1675 -0.1438 -0.1438 -0.1024 -0.1024 -0.0052 -0.0052 0.0812 0.0812 0.1068 0.1068 0.2360 0.2360 0.3153 0.3153 0.4069 0.4069 0.4395 0.4395 1.0744 1.0744 1.0919 1.0919 1.1070 1.1070 1.1162 1.1162 1.1403 1.1403 1.1510 1.1510 1.1722 1.1722 1.1844 1.1844 1.3094 1.3094 1.3839 1.3839 1.4379 1.4379 1.4844 1.4844 1.5705 1.5705 1.6197 1.6197 1.6476 1.6476 1.6763 1.6763 1.6990 1.6990 1.7296 1.7296 3.1517 3.1517 3.2793 3.2793 3.3285 3.3285 3.3450 3.3450 3.5091 3.5091 3.6381 3.6381 5.0487 5.0487 5.0529 5.0529 5.0554 5.0554 5.0610 5.0610 5.1057 5.1057 5.1093 5.1093 7.3898 7.3898 7.3982 7.3982 7.4262 7.4262 7.4492 7.4492 10.7395 10.7395 10.8725 10.8725 10.9122 10.9122 11.0713 11.0713 11.1709 11.1709 11.3028 11.3028 11.4301 11.4301 11.4730 11.4730 11.6196 11.6196 11.7128 11.7128 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 0.4984 0.4984 0.4205 0.4205 0.3763 0.3763 0.2865 0.2865 0.0148 0.0148 0.0114 0.0114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6715 ( 35848 PWs) bands (ev): -67.9692 -67.9692 -67.9686 -67.9686 -40.0043 -40.0043 -40.0042 -40.0042 -39.0267 -39.0267 -39.0266 -39.0266 -39.0196 -39.0196 -39.0196 -39.0196 -18.3281 -18.3281 -18.3114 -18.3114 -17.8998 -17.8998 -17.8997 -17.8997 -17.8876 -17.8876 -17.8701 -17.8701 -17.8245 -17.8245 -17.8215 -17.8215 -17.8139 -17.8139 -17.7965 -17.7965 -17.7611 -17.7611 -17.7477 -17.7477 -15.1200 -15.1200 -15.1099 -15.1099 -13.9337 -13.9337 -13.9297 -13.9297 -13.5906 -13.5906 -13.5819 -13.5819 -13.5640 -13.5640 -13.5554 -13.5554 -2.8096 -2.8096 -2.7971 -2.7971 -2.6974 -2.6974 -2.5946 -2.5946 -2.5730 -2.5730 -2.4748 -2.4748 -1.8017 -1.8017 -1.7856 -1.7856 -1.6510 -1.6510 -1.5658 -1.5658 -1.4339 -1.4339 -1.4019 -1.4019 -1.3452 -1.3452 -1.3056 -1.3056 -1.2450 -1.2450 -1.1600 -1.1600 -1.1332 -1.1332 -1.0359 -1.0359 -0.8193 -0.8193 -0.7810 -0.7810 -0.6992 -0.6992 -0.6698 -0.6698 -0.6213 -0.6213 -0.5491 -0.5491 -0.3236 -0.3236 -0.2361 -0.2361 -0.2183 -0.2183 -0.1653 -0.1653 -0.1170 -0.1170 -0.0282 -0.0282 0.0040 0.0040 0.1003 0.1003 0.1247 0.1247 0.1612 0.1612 0.1976 0.1976 0.3681 0.3681 1.0026 1.0026 1.0087 1.0087 1.1075 1.1075 1.1247 1.1247 1.1445 1.1445 1.1721 1.1721 1.2683 1.2683 1.2829 1.2829 1.3260 1.3260 1.3503 1.3503 1.3836 1.3836 1.4230 1.4230 1.5301 1.5301 1.6140 1.6140 1.6409 1.6409 1.6546 1.6546 1.6762 1.6762 1.7115 1.7115 3.1012 3.1012 3.1250 3.1250 3.1500 3.1500 3.2765 3.2765 3.5025 3.5025 3.6335 3.6335 5.0412 5.0412 5.0426 5.0426 5.0598 5.0598 5.0656 5.0656 5.1114 5.1114 5.1156 5.1156 7.3885 7.3885 7.3955 7.3955 7.4270 7.4270 7.4611 7.4611 11.1033 11.1033 11.1594 11.1594 11.1770 11.1770 11.2440 11.2440 11.4231 11.4231 11.4888 11.4888 11.5563 11.5563 11.6145 11.6145 11.6317 11.6317 11.8627 11.8628 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 0.6319 0.6319 0.6084 0.6084 0.3044 0.3044 0.2225 0.2225 0.0098 0.0098 0.0072 0.0072 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 5.0486 ev ! total energy = -1263.18097034 Ry Harris-Foulkes estimate = -1263.18097034 Ry estimated scf accuracy < 2.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -885.17450177 Ry hartree contribution = 528.21078868 Ry xc contribution = -211.65703213 Ry ewald contribution = -694.55487409 Ry smearing contrib. (-TS) = -0.00535103 Ry convergence has been achieved in 17 iterations Writing output data file Cs3CrF7.save init_run : 12.89s CPU 9.27s WALL ( 1 calls) electrons : 671.14s CPU 489.54s WALL ( 1 calls) Called by init_run: wfcinit : 10.48s CPU 7.44s WALL ( 1 calls) potinit : 0.38s CPU 0.25s WALL ( 1 calls) Called by electrons: c_bands : 513.99s CPU 403.15s WALL ( 17 calls) sum_band : 134.17s CPU 69.17s WALL ( 17 calls) v_of_rho : 0.52s CPU 0.26s WALL ( 18 calls) v_h : 0.04s CPU 0.02s WALL ( 18 calls) v_xc : 0.47s CPU 0.24s WALL ( 18 calls) newd : 22.66s CPU 17.24s WALL ( 18 calls) mix_rho : 0.66s CPU 0.34s WALL ( 17 calls) Called by c_bands: init_us_2 : 4.61s CPU 2.42s WALL ( 315 calls) cegterg : 441.79s CPU 365.63s WALL ( 153 calls) Called by sum_band: sum_band:bec : 1.38s CPU 0.69s WALL ( 153 calls) addusdens : 2.02s CPU 1.47s WALL ( 17 calls) Called by *egterg: h_psi : 285.61s CPU 209.46s WALL ( 718 calls) s_psi : 28.57s CPU 28.59s WALL ( 718 calls) g_psi : 0.91s CPU 0.92s WALL ( 556 calls) cdiaghg : 53.57s CPU 54.35s WALL ( 709 calls) cegterg:over : 25.10s CPU 25.16s WALL ( 556 calls) cegterg:upda : 24.08s CPU 24.61s WALL ( 556 calls) cegterg:last : 9.29s CPU 9.33s WALL ( 153 calls) cdiaghg:chol : 3.49s CPU 3.61s WALL ( 709 calls) cdiaghg:inve : 2.63s CPU 2.72s WALL ( 709 calls) cdiaghg:para : 5.21s CPU 5.18s WALL ( 1418 calls) Called by h_psi: h_psi:vloc : 209.30s CPU 133.58s WALL ( 718 calls) h_psi:vnl : 73.80s CPU 73.79s WALL ( 718 calls) add_vuspsi : 38.68s CPU 38.73s WALL ( 718 calls) General routines calbec : 77.86s CPU 56.76s WALL ( 871 calls) fft : 1.15s CPU 0.58s WALL ( 338 calls) fftw : 276.55s CPU 163.91s WALL ( 386068 calls) Parallel routines fft_scatter : 77.52s CPU 59.69s WALL ( 386406 calls) PWSCF : 11m34.03s CPU 8m32.63s WALL This run was terminated on: 19:39:22 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=