Program PWSCF v.5.4.0 starts on 3Aug2017 at 19:39:35 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 file Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 170 170 45 7284 7284 1017 Max 171 171 46 7287 7287 1020 Sum 6125 6125 1649 262277 262277 36705 bravais-lattice index = 14 lattice parameter (alat) = 15.4995 a.u. unit-cell volume = 2714.3422 (a.u.)^3 number of atoms/cell = 22 number of atomic types = 3 number of electrons = 176.00 number of Kohn-Sham states= 212 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)= 15.499533 celldm(2)= 1.000000 celldm(3)= 0.728969 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 0.728969 ) 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 1.371801 ) PseudoPot. # 1 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. # 2 for Rb read from file: /users/gautes/Pseudo/Rb.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 948b8f0a9070089a35782939cf30e963 Pseudo is Ultrasoft + core correction, Zval = 9.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1219 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. # 3 for Ti read from file: /users/gautes/Pseudo/Ti.rel-pbe-oncvpsp.UPF MD5 check sum: 490816c065db03488b8f3a1c39de4952 Pseudo is Norm-conserving, Zval = 12.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 600 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 atomic species valence mass pseudopotential F 7.00 18.99840 F( 1.00) Rb 9.00 85.46780 Rb( 1.00) Ti 12.00 47.86700 Ti( 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 0.3429503), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.6859007), wk = 0.0277778 k( 4) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.1111111 k( 5) = ( 0.0000000 0.3333333 0.3429503), wk = 0.2222222 k( 6) = ( 0.0000000 0.3333333 -0.6859007), wk = 0.1111111 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1111111 k( 8) = ( 0.3333333 0.3333333 0.3429503), wk = 0.2222222 k( 9) = ( 0.3333333 0.3333333 -0.6859007), 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: 262277 G-vectors FFT dimensions: ( 90, 90, 72) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.92 Mb ( 1830, 212) NL pseudopotentials 6.53 Mb ( 915, 468) Each V/rho on FFT grid 0.25 Mb ( 16200) Each G-vector array 0.06 Mb ( 7286) G-vector shells 0.03 Mb ( 3364) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 23.68 Mb ( 1830, 848) Each subspace H/S matrix 0.69 Mb ( 212, 212) Each matrix 3.03 Mb ( 468, 2, 212) Arrays for rho mixing 1.98 Mb ( 16200, 8) Check: negative/imaginary core charge= -0.000002 0.000000 Initial potential from superposition of free atoms starting charge 175.63904, renormalised to 176.00000 Starting wfc are 208 randomized atomic wfcs + 4 random wfc total cpu time spent up to now is 9.5 secs per-process dynamical memory: 4.4 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.0 total cpu time spent up to now is 52.6 secs total energy = -1268.81620761 Ry Harris-Foulkes estimate = -1271.77038819 Ry estimated scf accuracy < 3.72949876 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 3.0 total cpu time spent up to now is 80.0 secs total energy = -1259.15480903 Ry Harris-Foulkes estimate = -1276.07433507 Ry estimated scf accuracy < 100.68175606 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.12E-03, avg # of iterations = 4.3 total cpu time spent up to now is 106.5 secs total energy = -1270.67139560 Ry Harris-Foulkes estimate = -1271.60442264 Ry estimated scf accuracy < 2.49323199 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.42E-03, avg # of iterations = 2.0 total cpu time spent up to now is 129.0 secs total energy = -1270.87838838 Ry Harris-Foulkes estimate = -1270.98130988 Ry estimated scf accuracy < 0.76174904 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.33E-04, avg # of iterations = 5.7 total cpu time spent up to now is 152.3 secs total energy = -1270.81761733 Ry Harris-Foulkes estimate = -1270.89521046 Ry estimated scf accuracy < 0.49857029 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.83E-04, avg # of iterations = 2.8 total cpu time spent up to now is 172.5 secs total energy = -1270.73141686 Ry Harris-Foulkes estimate = -1270.82394794 Ry estimated scf accuracy < 0.30965597 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.76E-04, avg # of iterations = 3.8 total cpu time spent up to now is 194.6 secs total energy = -1270.71184078 Ry Harris-Foulkes estimate = -1270.74365706 Ry estimated scf accuracy < 0.09497983 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.40E-05, avg # of iterations = 4.2 total cpu time spent up to now is 217.8 secs total energy = -1270.70696577 Ry Harris-Foulkes estimate = -1270.71718090 Ry estimated scf accuracy < 0.02124245 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-05, avg # of iterations = 6.1 total cpu time spent up to now is 243.5 secs total energy = -1270.70947625 Ry Harris-Foulkes estimate = -1270.70987622 Ry estimated scf accuracy < 0.00056974 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.24E-07, avg # of iterations = 5.4 total cpu time spent up to now is 277.9 secs total energy = -1270.70956487 Ry Harris-Foulkes estimate = -1270.70993505 Ry estimated scf accuracy < 0.00054184 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.08E-07, avg # of iterations = 3.3 total cpu time spent up to now is 302.6 secs total energy = -1270.70971649 Ry Harris-Foulkes estimate = -1270.70976901 Ry estimated scf accuracy < 0.00009294 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.28E-08, avg # of iterations = 2.3 total cpu time spent up to now is 323.0 secs total energy = -1270.70973777 Ry Harris-Foulkes estimate = -1270.70973860 Ry estimated scf accuracy < 0.00000210 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.20E-09, avg # of iterations = 2.3 total cpu time spent up to now is 343.8 secs total energy = -1270.70973819 Ry Harris-Foulkes estimate = -1270.70973819 Ry estimated scf accuracy < 0.00000003 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.54E-11, avg # of iterations = 3.0 total cpu time spent up to now is 369.8 secs total energy = -1270.70973819 Ry Harris-Foulkes estimate = -1270.70973820 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.09E-11, avg # of iterations = 3.0 total cpu time spent up to now is 391.0 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 32677 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1831 -31.1831 -30.5419 -30.5419 -30.5419 -30.5419 -30.5328 -30.5328 -30.5325 -30.5325 -21.3269 -21.3269 -21.3186 -21.3186 -20.8780 -20.8780 -20.8317 -20.8317 -20.8316 -20.8316 -20.8116 -20.8116 -18.9637 -18.9637 -18.9282 -18.9282 -18.7339 -18.7339 -18.6691 -18.6691 -18.6690 -18.6690 -18.6363 -18.6363 -18.4663 -18.4663 -18.4499 -18.4499 -18.4046 -18.4046 -18.3936 -18.3936 -18.3688 -18.3688 -18.3573 -18.3573 -15.7603 -15.7603 -15.7420 -15.7420 -6.0695 -6.0695 -6.0201 -6.0201 -5.6981 -5.6981 -5.6480 -5.6480 -5.6257 -5.6257 -5.5280 -5.5280 -5.2268 -5.2268 -5.1809 -5.1809 -5.1641 -5.1641 -5.1366 -5.1366 -4.9296 -4.9296 -4.8591 -4.8591 -4.8513 -4.8513 -4.8396 -4.8396 -4.7400 -4.7400 -4.6674 -4.6674 -4.6040 -4.6040 -4.5646 -4.5646 -1.6872 -1.6872 -1.6218 -1.6218 -1.4604 -1.4604 -1.4554 -1.4554 -1.3335 -1.3335 -1.2205 -1.2205 -1.1992 -1.1992 -1.0910 -1.0910 -0.9262 -0.9262 -0.9244 -0.9244 -0.8672 -0.8672 -0.8483 -0.8483 -0.7076 -0.7076 -0.6959 -0.6959 -0.4953 -0.4953 -0.4258 -0.4258 -0.3774 -0.3774 -0.3693 -0.3693 0.0789 0.0789 0.1025 0.1025 0.1985 0.1985 0.2440 0.2440 0.2824 0.2824 0.3269 0.3269 0.3317 0.3317 0.3928 0.3928 0.5156 0.5156 0.5923 0.5923 0.6055 0.6055 0.6644 0.6644 0.6833 0.6833 0.6961 0.6961 0.7103 0.7103 0.7991 0.7991 0.9409 0.9409 0.9578 0.9578 2.4712 2.4712 2.5098 2.5098 2.6975 2.6975 2.7085 2.7085 2.7509 2.7509 2.7675 2.7675 5.7293 5.7293 5.7465 5.7465 5.7472 5.7472 5.7521 5.7521 5.7765 5.7765 5.7855 5.7855 8.1509 8.1509 8.2630 8.2630 8.2643 8.2643 8.2782 8.2782 8.4052 8.4052 10.8551 10.8551 10.8600 10.8600 10.9307 10.9307 10.9458 10.9458 11.3025 11.3025 11.3265 11.3265 11.5486 11.5486 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3430 ( 32820 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1831 -31.1831 -30.5419 -30.5419 -30.5419 -30.5419 -30.5328 -30.5328 -30.5325 -30.5325 -21.3251 -21.3251 -21.3179 -21.3179 -20.8729 -20.8729 -20.8302 -20.8302 -20.8301 -20.8301 -20.8091 -20.8091 -18.9837 -18.9837 -18.9163 -18.9163 -18.7346 -18.7346 -18.6752 -18.6752 -18.6752 -18.6752 -18.6329 -18.6329 -18.4718 -18.4718 -18.4551 -18.4551 -18.4108 -18.4108 -18.3966 -18.3966 -18.3607 -18.3607 -18.3493 -18.3493 -15.7646 -15.7646 -15.7462 -15.7462 -6.0515 -6.0515 -6.0144 -6.0144 -5.6867 -5.6867 -5.6249 -5.6249 -5.6111 -5.6111 -5.5173 -5.5173 -5.2247 -5.2247 -5.1724 -5.1724 -5.1434 -5.1434 -5.1038 -5.1038 -4.8693 -4.8693 -4.8678 -4.8678 -4.8375 -4.8375 -4.7851 -4.7851 -4.7183 -4.7183 -4.6659 -4.6659 -4.5874 -4.5874 -4.5739 -4.5739 -1.6439 -1.6439 -1.5743 -1.5743 -1.4752 -1.4752 -1.4682 -1.4682 -1.3573 -1.3573 -1.2341 -1.2341 -1.2302 -1.2302 -1.0905 -1.0905 -1.0555 -1.0555 -1.0553 -1.0553 -0.8601 -0.8601 -0.8516 -0.8516 -0.6303 -0.6303 -0.6175 -0.6175 -0.5525 -0.5525 -0.4047 -0.4047 -0.4023 -0.4023 -0.3641 -0.3641 0.0988 0.0988 0.1500 0.1500 0.1626 0.1626 0.2497 0.2497 0.2742 0.2742 0.3493 0.3493 0.3550 0.3550 0.3946 0.3946 0.3959 0.3959 0.4460 0.4460 0.6111 0.6111 0.6139 0.6139 0.6330 0.6330 0.6825 0.6825 0.7006 0.7006 0.7963 0.7963 0.8975 0.8975 0.9168 0.9168 2.4573 2.4573 2.4985 2.4985 2.5627 2.5627 2.5784 2.5784 2.7334 2.7334 2.7597 2.7597 5.7416 5.7416 5.7470 5.7470 5.7530 5.7530 5.7695 5.7695 5.7896 5.7896 5.8009 5.8009 8.1626 8.1626 8.2145 8.2145 8.2167 8.2167 8.2902 8.2902 8.8803 8.8803 10.9457 10.9457 11.0299 11.0299 11.1542 11.1542 11.1601 11.1601 11.2187 11.2187 11.2859 11.2859 11.2995 11.2995 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.6859 ( 32744 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1831 -31.1831 -30.5419 -30.5419 -30.5419 -30.5419 -30.5328 -30.5328 -30.5325 -30.5325 -21.3233 -21.3233 -21.3172 -21.3172 -20.8677 -20.8677 -20.8286 -20.8286 -20.8286 -20.8286 -20.8067 -20.8067 -19.0032 -19.0032 -18.9043 -18.9043 -18.7340 -18.7340 -18.6809 -18.6809 -18.6808 -18.6808 -18.6294 -18.6294 -18.4777 -18.4777 -18.4608 -18.4608 -18.4291 -18.4291 -18.3892 -18.3892 -18.3528 -18.3528 -18.3414 -18.3414 -15.7690 -15.7690 -15.7504 -15.7504 -6.0346 -6.0346 -6.0083 -6.0083 -5.6748 -5.6748 -5.6032 -5.6032 -5.5973 -5.5973 -5.5080 -5.5080 -5.2243 -5.2243 -5.1768 -5.1768 -5.1040 -5.1040 -5.0662 -5.0662 -4.8872 -4.8872 -4.8194 -4.8194 -4.8033 -4.8033 -4.7251 -4.7251 -4.6886 -4.6886 -4.6758 -4.6758 -4.5832 -4.5832 -4.5658 -4.5658 -1.5915 -1.5915 -1.5686 -1.5686 -1.5521 -1.5521 -1.5405 -1.5405 -1.3465 -1.3465 -1.2664 -1.2664 -1.2359 -1.2359 -1.0945 -1.0945 -1.0733 -1.0733 -1.0715 -1.0715 -0.7953 -0.7953 -0.7630 -0.7630 -0.7423 -0.7423 -0.6074 -0.6074 -0.5941 -0.5941 -0.4165 -0.4165 -0.4088 -0.4088 -0.3029 -0.3029 0.0118 0.0118 0.1306 0.1306 0.2025 0.2025 0.2047 0.2047 0.2211 0.2211 0.3051 0.3051 0.3530 0.3530 0.3856 0.3856 0.3967 0.3967 0.4189 0.4189 0.5451 0.5451 0.5683 0.5683 0.6318 0.6318 0.6822 0.6822 0.6967 0.6967 0.7927 0.7927 0.8519 0.8519 0.8741 0.8741 2.4092 2.4092 2.4442 2.4442 2.4664 2.4664 2.4870 2.4870 2.7251 2.7251 2.7520 2.7520 5.7365 5.7365 5.7425 5.7425 5.7558 5.7558 5.7826 5.7826 5.8213 5.8213 5.8234 5.8234 8.1696 8.1696 8.1731 8.1731 8.1731 8.1731 8.3018 8.3018 9.9803 9.9803 10.0475 10.0475 10.9352 10.9352 11.0917 11.0917 11.2271 11.2271 11.2289 11.2289 11.9281 11.9281 12.0223 12.0224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32774 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1831 -31.1831 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5326 -30.5326 -21.3245 -21.3245 -21.3204 -21.3204 -20.8672 -20.8672 -20.8442 -20.8442 -20.8262 -20.8262 -20.8160 -20.8160 -18.9563 -18.9563 -18.9384 -18.9384 -18.7180 -18.7180 -18.6709 -18.6709 -18.6691 -18.6691 -18.6691 -18.6691 -18.4385 -18.4385 -18.4209 -18.4209 -18.4064 -18.4064 -18.3940 -18.3940 -18.3835 -18.3835 -18.3754 -18.3754 -15.7557 -15.7557 -15.7465 -15.7465 -6.0607 -6.0607 -6.0364 -6.0364 -5.6819 -5.6819 -5.6512 -5.6512 -5.6026 -5.6026 -5.5499 -5.5499 -5.2185 -5.2185 -5.1892 -5.1892 -5.1765 -5.1765 -5.1575 -5.1575 -4.9039 -4.9039 -4.8743 -4.8743 -4.8228 -4.8228 -4.8092 -4.8092 -4.7291 -4.7291 -4.6950 -4.6950 -4.6208 -4.6208 -4.5947 -4.5947 -1.5750 -1.5750 -1.5357 -1.5357 -1.4510 -1.4510 -1.4474 -1.4474 -1.3190 -1.3190 -1.2650 -1.2650 -1.1518 -1.1518 -1.1028 -1.1028 -1.0818 -1.0818 -1.0614 -1.0614 -0.9372 -0.9372 -0.9341 -0.9341 -0.6035 -0.6035 -0.5415 -0.5415 -0.4730 -0.4730 -0.4391 -0.4391 -0.4127 -0.4127 -0.3720 -0.3720 0.2145 0.2145 0.2328 0.2328 0.2380 0.2380 0.2547 0.2547 0.2682 0.2682 0.2797 0.2797 0.3274 0.3274 0.3626 0.3626 0.4772 0.4772 0.5177 0.5177 0.5670 0.5670 0.5843 0.5843 0.6701 0.6701 0.7358 0.7358 0.7567 0.7567 0.7754 0.7754 0.9166 0.9166 0.9295 0.9295 2.5334 2.5334 2.5711 2.5711 2.6591 2.6591 2.6997 2.6997 2.7056 2.7056 2.7206 2.7206 5.7377 5.7377 5.7466 5.7466 5.7520 5.7520 5.7547 5.7547 5.7828 5.7828 5.7875 5.7875 8.1867 8.1867 8.2529 8.2529 8.2652 8.2652 8.2661 8.2661 8.8495 8.8495 9.9234 9.9234 11.0091 11.0091 11.0639 11.0639 11.1507 11.1507 11.2901 11.2901 11.4911 11.4911 11.5905 11.5906 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3430 ( 32779 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1831 -31.1831 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5325 -30.5325 -21.3230 -21.3230 -21.3194 -21.3194 -20.8628 -20.8628 -20.8416 -20.8416 -20.8245 -20.8245 -20.8138 -20.8138 -18.9700 -18.9700 -18.9365 -18.9365 -18.7172 -18.7172 -18.6751 -18.6751 -18.6750 -18.6750 -18.6687 -18.6687 -18.4419 -18.4419 -18.4242 -18.4242 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2.6669 2.6927 2.6927 5.7455 5.7455 5.7480 5.7480 5.7607 5.7607 5.7699 5.7699 5.7956 5.7956 5.8015 5.8015 8.2005 8.2005 8.2061 8.2061 8.2168 8.2168 8.2744 8.2744 9.2860 9.2860 10.2167 10.2167 11.1201 11.1201 11.2229 11.2229 11.3543 11.3543 11.4117 11.4117 11.4317 11.4317 11.5509 11.5509 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6859 ( 32804 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1833 -31.1833 -31.1832 -31.1832 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5325 -30.5325 -21.3216 -21.3216 -21.3185 -21.3185 -20.8584 -20.8584 -20.8390 -20.8390 -20.8227 -20.8227 -20.8117 -20.8117 -18.9834 -18.9834 -18.9349 -18.9349 -18.7157 -18.7157 -18.6813 -18.6813 -18.6812 -18.6812 -18.6666 -18.6666 -18.4435 -18.4435 -18.4262 -18.4262 -18.4151 -18.4151 -18.4005 -18.4005 -18.3722 -18.3722 -18.3629 -18.3629 -15.7643 -15.7643 -15.7550 -15.7550 -6.0292 -6.0292 -6.0160 -6.0160 -5.6579 -5.6579 -5.6201 -5.6201 -5.5724 -5.5724 -5.5270 -5.5270 -5.2143 -5.2143 -5.1905 -5.1905 -5.0980 -5.0980 -5.0785 -5.0785 -4.8541 -4.8541 -4.8220 -4.8220 -4.7760 -4.7760 -4.7352 -4.7352 -4.6969 -4.6969 -4.6847 -4.6847 -4.6062 -4.6062 -4.5908 -4.5908 -1.5370 -1.5370 -1.5177 -1.5177 -1.5093 -1.5093 -1.4900 -1.4900 -1.3551 -1.3551 -1.2306 -1.2306 -1.1788 -1.1788 -1.1740 -1.1740 -1.1485 -1.1485 -1.0742 -1.0742 -1.0061 -1.0061 -0.9697 -0.9697 -0.6097 -0.6097 -0.4494 -0.4494 -0.4362 -0.4362 -0.4319 -0.4319 -0.3959 -0.3959 -0.3766 -0.3766 0.0759 0.0759 0.1657 0.1657 0.2299 0.2299 0.2423 0.2423 0.2612 0.2612 0.2841 0.2841 0.2986 0.2986 0.3050 0.3050 0.3490 0.3490 0.3831 0.3831 0.5578 0.5578 0.5762 0.5762 0.6557 0.6557 0.6870 0.6870 0.7016 0.7016 0.7757 0.7757 0.8070 0.8070 0.8275 0.8275 2.4234 2.4234 2.4390 2.4390 2.5253 2.5253 2.5529 2.5529 2.6574 2.6574 2.6853 2.6853 5.7401 5.7401 5.7423 5.7423 5.7655 5.7655 5.7798 5.7798 5.8243 5.8243 5.8255 5.8255 8.1625 8.1625 8.1644 8.1644 8.2258 8.2258 8.2942 8.2942 10.2551 10.2551 10.3224 10.3224 10.7162 10.7162 10.9630 10.9630 11.2826 11.2826 11.3855 11.3855 11.7091 11.7091 11.7889 11.7889 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 32797 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1832 -31.1832 -31.1832 -31.1832 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5326 -30.5326 -21.3231 -21.3231 -21.3211 -21.3211 -20.8580 -20.8580 -20.8418 -20.8418 -20.8323 -20.8323 -20.8223 -20.8223 -18.9556 -18.9556 -18.9465 -18.9465 -18.7015 -18.7015 -18.6753 -18.6753 -18.6691 -18.6691 -18.6691 -18.6691 -18.4557 -18.4557 -18.4296 -18.4296 -18.3989 -18.3989 -18.3977 -18.3977 -18.3794 -18.3794 -18.3619 -18.3619 -15.7533 -15.7533 -15.7487 -15.7487 -6.0593 -6.0593 -6.0473 -6.0473 -5.6640 -5.6640 -5.6409 -5.6409 -5.5994 -5.5994 -5.5661 -5.5661 -5.2318 -5.2318 -5.2190 -5.2190 -5.1668 -5.1668 -5.1560 -5.1560 -4.8754 -4.8754 -4.8572 -4.8572 -4.8190 -4.8190 -4.7990 -4.7990 -4.7225 -4.7225 -4.7027 -4.7027 -4.6413 -4.6413 -4.6205 -4.6205 -1.5689 -1.5689 -1.4917 -1.4917 -1.4570 -1.4570 -1.4491 -1.4491 -1.4051 -1.4051 -1.3593 -1.3593 -1.0620 -1.0620 -1.0304 -1.0304 -1.0244 -1.0244 -0.9321 -0.9321 -0.9157 -0.9157 -0.8538 -0.8538 -0.7001 -0.7001 -0.5557 -0.5557 -0.4711 -0.4711 -0.4569 -0.4569 -0.4336 -0.4336 -0.4310 -0.4310 0.0547 0.0547 0.2149 0.2149 0.2395 0.2395 0.2439 0.2439 0.2583 0.2583 0.2635 0.2635 0.2815 0.2815 0.3408 0.3408 0.4976 0.4976 0.5581 0.5581 0.5786 0.5786 0.6713 0.6713 0.6979 0.6979 0.7060 0.7060 0.7475 0.7475 0.7640 0.7640 0.9252 0.9252 0.9525 0.9525 2.4917 2.4917 2.5550 2.5550 2.6723 2.6723 2.7045 2.7045 2.7109 2.7109 2.7485 2.7485 5.7404 5.7404 5.7453 5.7453 5.7569 5.7569 5.7583 5.7583 5.7883 5.7883 5.7907 5.7907 8.1913 8.1913 8.2272 8.2272 8.2693 8.2693 8.2712 8.2712 9.2436 9.2436 9.9954 9.9954 10.5675 10.5675 11.0366 11.0366 11.0508 11.0508 11.2684 11.2684 11.3351 11.3351 11.4891 11.4891 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3430 ( 32809 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1832 -31.1832 -31.1832 -31.1832 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5326 -30.5326 -21.3219 -21.3219 -21.3201 -21.3201 -20.8539 -20.8539 -20.8379 -20.8379 -20.8312 -20.8312 -20.8203 -20.8203 -18.9660 -18.9660 -18.9495 -18.9495 -18.6991 -18.6991 -18.6755 -18.6755 -18.6752 -18.6752 -18.6711 -18.6711 -18.4606 -18.4606 -18.4320 -18.4320 -18.4064 -18.4064 -18.3985 -18.3985 -18.3737 -18.3737 -18.3543 -18.3543 -15.7576 -15.7576 -15.7530 -15.7530 -6.0430 -6.0430 -6.0337 -6.0337 -5.6520 -5.6520 -5.6215 -5.6215 -5.5914 -5.5914 -5.5553 -5.5553 -5.2194 -5.2194 -5.2060 -5.2060 -5.1331 -5.1331 -5.1231 -5.1231 -4.8485 -4.8485 -4.8253 -4.8253 -4.8062 -4.8062 -4.7706 -4.7706 -4.7166 -4.7166 -4.6992 -4.6992 -4.6340 -4.6340 -4.6163 -4.6163 -1.5814 -1.5814 -1.5067 -1.5067 -1.4689 -1.4689 -1.4615 -1.4615 -1.3399 -1.3399 -1.3113 -1.3113 -1.0797 -1.0797 -1.0688 -1.0688 -1.0496 -1.0496 -1.0289 -1.0289 -0.9960 -0.9960 -0.8115 -0.8115 -0.6330 -0.6330 -0.5603 -0.5603 -0.5236 -0.5236 -0.4704 -0.4704 -0.4486 -0.4486 -0.4073 -0.4073 0.1473 0.1473 0.1846 0.1846 0.2061 0.2061 0.2402 0.2402 0.2513 0.2513 0.2582 0.2582 0.2721 0.2721 0.3105 0.3105 0.3933 0.3933 0.4553 0.4553 0.5777 0.5777 0.6333 0.6333 0.6847 0.6847 0.7116 0.7116 0.7315 0.7315 0.7658 0.7658 0.8669 0.8669 0.9028 0.9028 2.4816 2.4816 2.5396 2.5396 2.5683 2.5683 2.5807 2.5807 2.6726 2.6726 2.7391 2.7391 5.7484 5.7484 5.7494 5.7494 5.7662 5.7662 5.7711 5.7711 5.7983 5.7983 5.8018 5.8018 8.2037 8.2037 8.2188 8.2188 8.2321 8.2321 8.2610 8.2610 9.6309 9.6309 10.2932 10.2932 10.7615 10.7615 11.1821 11.1821 11.3431 11.3431 11.4301 11.4301 11.5112 11.5112 11.5721 11.5721 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3333-0.6859 ( 32856 PWs) bands (ev): -54.4686 -54.4686 -54.4686 -54.4686 -31.1832 -31.1832 -31.1832 -31.1832 -30.5419 -30.5419 -30.5419 -30.5419 -30.5327 -30.5327 -30.5326 -30.5326 -21.3206 -21.3206 -21.3191 -21.3191 -20.8499 -20.8499 -20.8340 -20.8340 -20.8300 -20.8300 -20.8182 -20.8182 -18.9764 -18.9764 -18.9529 -18.9529 -18.6961 -18.6961 -18.6813 -18.6813 -18.6808 -18.6808 -18.6673 -18.6673 -18.4659 -18.4659 -18.4330 -18.4330 -18.4136 -18.4136 -18.4013 -18.4013 -18.3683 -18.3683 -18.3467 -18.3467 -15.7619 -15.7619 -15.7573 -15.7573 -6.0273 -6.0273 -6.0207 -6.0207 -5.6371 -5.6371 -5.6008 -5.6008 -5.5864 -5.5864 -5.5469 -5.5469 -5.2128 -5.2128 -5.2007 -5.2007 -5.0923 -5.0923 -5.0822 -5.0822 -4.8277 -4.8277 -4.7953 -4.7953 -4.7836 -4.7836 -4.7375 -4.7375 -4.7092 -4.7092 -4.6959 -4.6959 -4.6277 -4.6277 -4.6088 -4.6088 -1.5732 -1.5732 -1.5343 -1.5343 -1.5149 -1.5149 -1.5070 -1.5070 -1.2810 -1.2810 -1.2270 -1.2270 -1.1615 -1.1615 -1.0959 -1.0959 -1.0755 -1.0755 -1.0416 -1.0416 -0.9980 -0.9980 -0.7784 -0.7784 -0.6221 -0.6221 -0.6179 -0.6179 -0.4817 -0.4817 -0.4778 -0.4778 -0.4743 -0.4743 -0.4178 -0.4178 0.0901 0.0901 0.1110 0.1110 0.2244 0.2244 0.2409 0.2409 0.2579 0.2579 0.2708 0.2708 0.2743 0.2743 0.3173 0.3173 0.3447 0.3447 0.3696 0.3696 0.5658 0.5658 0.5821 0.5821 0.6769 0.6769 0.6931 0.6931 0.7355 0.7355 0.7679 0.7679 0.8013 0.8013 0.8487 0.8487 2.4253 2.4253 2.4350 2.4350 2.4848 2.4848 2.5471 2.5471 2.6648 2.6648 2.7327 2.7327 5.7418 5.7418 5.7427 5.7427 5.7731 5.7731 5.7804 5.7804 5.8236 5.8236 5.8257 5.8257 8.1641 8.1641 8.1725 8.1725 8.2558 8.2558 8.2913 8.2913 10.4277 10.4277 10.5870 10.5870 10.6941 10.6941 11.0105 11.0105 11.3288 11.3288 11.3988 11.3988 11.6118 11.6118 11.7253 11.7253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.7314 ev ! total energy = -1270.70973819 Ry Harris-Foulkes estimate = -1270.70973819 Ry estimated scf accuracy < 5.7E-11 Ry The total energy is the sum of the following terms: one-electron contribution = -696.83972863 Ry hartree contribution = 428.93576415 Ry xc contribution = -279.42386556 Ry ewald contribution = -723.38190815 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file Rb3TiF7.save init_run : 11.72s CPU 7.76s WALL ( 1 calls) electrons : 531.68s CPU 381.51s WALL ( 1 calls) Called by init_run: wfcinit : 9.93s CPU 6.59s WALL ( 1 calls) potinit : 0.23s CPU 0.17s WALL ( 1 calls) Called by electrons: c_bands : 408.64s CPU 316.83s WALL ( 15 calls) sum_band : 112.81s CPU 58.71s WALL ( 15 calls) v_of_rho : 0.42s CPU 0.21s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.39s CPU 0.20s WALL ( 16 calls) newd : 9.71s CPU 5.71s WALL ( 16 calls) mix_rho : 0.51s CPU 0.26s WALL ( 15 calls) Called by c_bands: init_us_2 : 2.39s CPU 1.26s WALL ( 279 calls) cegterg : 381.38s CPU 302.56s WALL ( 135 calls) Called by sum_band: sum_band:bec : 4.47s CPU 2.27s WALL ( 135 calls) addusdens : 4.76s CPU 3.35s WALL ( 15 calls) Called by *egterg: h_psi : 245.30s CPU 167.05s WALL ( 651 calls) s_psi : 20.98s CPU 21.01s WALL ( 651 calls) g_psi : 0.69s CPU 0.70s WALL ( 507 calls) cdiaghg : 51.40s CPU 52.15s WALL ( 642 calls) cegterg:over : 23.55s CPU 23.54s WALL ( 507 calls) cegterg:upda : 19.12s CPU 19.74s WALL ( 507 calls) cegterg:last : 7.85s CPU 7.86s WALL ( 135 calls) cdiaghg:chol : 3.44s CPU 3.48s WALL ( 642 calls) cdiaghg:inve : 2.65s CPU 2.70s WALL ( 642 calls) cdiaghg:para : 4.96s CPU 4.97s WALL ( 1284 calls) Called by h_psi: h_psi:vloc : 199.91s CPU 121.91s WALL ( 651 calls) h_psi:vnl : 43.53s CPU 43.65s WALL ( 651 calls) add_vuspsi : 20.80s CPU 20.91s WALL ( 651 calls) General routines calbec : 48.24s CPU 35.72s WALL ( 786 calls) fft : 1.05s CPU 0.53s WALL ( 300 calls) fftw : 261.53s CPU 150.65s WALL ( 345292 calls) Parallel routines fft_scatter : 76.61s CPU 54.34s WALL ( 345592 calls) PWSCF : 9m13.16s CPU 6m50.61s WALL This run was terminated on: 19:46:25 3Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=