Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:21:30 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 72 processors R & G space division: proc/nbgrp/npool/nimage = 72 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D renormalized file Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 6* 6 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 131 131 35 6406 6406 890 Max 132 132 36 6408 6408 894 Sum 9475 9475 2535 461295 461295 64151 bravais-lattice index = 14 lattice parameter (alat) = 19.3626 a.u. unit-cell volume = 4773.2849 (a.u.)^3 number of atoms/cell = 18 number of atomic types = 3 number of electrons = 140.00 number of Kohn-Sham states= 168 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)= 19.362604 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.561083 celldm(5)= -0.561083 celldm(6)= 0.122166 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.122166 0.992510 0.000000 ) a(3) = ( -0.561083 -0.496255 0.662508 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.123087 0.754708 ) b(2) = ( 0.000000 1.007547 0.754708 ) b(3) = ( 0.000000 0.000000 1.509415 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Br read from file: /users/gautes/Pseudo/Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 5d639767687de88634f0d235e6526498 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 1213 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 Fe 8.00 55.84500 Fe( 1.00) Br 7.00 79.90400 Br( 1.00) Cs 9.00 132.90550 Cs( 1.00) 4 Sym. Ops., with inversion, found ( 2 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 -1 0 ) ( -0.5000000 ) ( 1 1 1 ) ( 0.0000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.4389172 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.4962549 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) isym = 3 inversion cryst. s( 3) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 4 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 4) = ( 1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( -1 -1 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( 0.5610828 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.4962549 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) double point group C_2h (2/m) there are 8 classes and 4 irreducible representations the character table: E -E C2 -C2 i -i s_h -s_h G_3+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_4+ 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_3- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_4- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 imaginary part E -E C2 -C2 i -i s_h -s_h G_3+ 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_4+ 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_3- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E i 3 inversion -i -3 inversion E s_h 4 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -4 inv. 180 deg rotation - cart. axis [0,0,1] E Cartesian axes number of k points= 18 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 0.3773538), wk = 0.0555556 k( 3) = ( 0.0000000 0.0000000 -0.7547075), wk = 0.0277778 k( 4) = ( 0.0000000 0.3358489 0.2515692), wk = 0.0555556 k( 5) = ( 0.0000000 0.3358489 0.6289229), wk = 0.0555556 k( 6) = ( 0.0000000 0.3358489 -0.5031384), wk = 0.0555556 k( 7) = ( 0.0000000 0.3358489 -0.1257846), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0410292 0.2515692), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0410292 0.6289229), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0410292 -0.5031384), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0410292 -0.1257846), wk = 0.0555556 k( 12) = ( 0.3333333 0.2948198 0.5031384), wk = 0.0555556 k( 13) = ( 0.3333333 0.2948198 0.8804921), wk = 0.0555556 k( 14) = ( 0.3333333 0.2948198 -0.2515692), wk = 0.0555556 k( 15) = ( 0.3333333 0.2948198 0.1257846), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3768781 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3768781 0.3773538), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3768781 -0.7547075), wk = 0.0555556 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 = 0.0555556 k( 5) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0555556 k( 6) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0555556 k( 7) = ( 0.0000000 0.3333333 -0.2500000), wk = 0.0555556 k( 8) = ( 0.3333333 -0.0000000 0.0000000), wk = 0.0555556 k( 9) = ( 0.3333333 -0.0000000 0.2500000), wk = 0.0555556 k( 10) = ( 0.3333333 -0.0000000 -0.5000000), wk = 0.0555556 k( 11) = ( 0.3333333 -0.0000000 -0.2500000), wk = 0.0555556 k( 12) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0555556 k( 13) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0555556 k( 14) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0555556 k( 15) = ( 0.3333333 0.3333333 -0.2500000), wk = 0.0555556 k( 16) = ( 0.3333333 -0.3333333 0.0000000), wk = 0.0555556 k( 17) = ( 0.3333333 -0.3333333 0.2500000), wk = 0.1111111 k( 18) = ( 0.3333333 -0.3333333 -0.5000000), wk = 0.0555556 Dense grid: 461295 G-vectors FFT dimensions: ( 120, 120, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.17 Mb ( 1626, 168) NL pseudopotentials 7.20 Mb ( 813, 580) Each V/rho on FFT grid 0.44 Mb ( 28800) Each G-vector array 0.05 Mb ( 6408) G-vector shells 0.02 Mb ( 3040) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 16.67 Mb ( 1626, 672) Each subspace H/S matrix 0.19 Mb ( 112, 112) Each matrix 2.97 Mb ( 580, 2, 168) Arrays for rho mixing 3.52 Mb ( 28800, 8) Initial potential from superposition of free atoms starting charge 139.76955, renormalised to 140.00000 Starting wfc are 176 randomized atomic wfcs total cpu time spent up to now is 24.6 secs per-process dynamical memory: 230.5 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 5.50E-04, avg # of iterations = 5.9 total cpu time spent up to now is 156.8 secs total energy = -658.58067995 Ry Harris-Foulkes estimate = -659.10311494 Ry estimated scf accuracy < 0.80005871 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 5.2 total cpu time spent up to now is 241.5 secs total energy = -658.36736028 Ry Harris-Foulkes estimate = -659.05708357 Ry estimated scf accuracy < 1.62536322 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 307.5 secs total energy = -658.32930541 Ry Harris-Foulkes estimate = -659.18111393 Ry estimated scf accuracy < 4.84969186 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.71E-04, avg # of iterations = 3.0 total cpu time spent up to now is 368.6 secs total energy = -658.82510557 Ry Harris-Foulkes estimate = -658.87480856 Ry estimated scf accuracy < 0.28488930 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-04, avg # of iterations = 1.0 total cpu time spent up to now is 421.3 secs total energy = -658.84175894 Ry Harris-Foulkes estimate = -658.84956715 Ry estimated scf accuracy < 0.07732445 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.52E-05, avg # of iterations = 1.4 total cpu time spent up to now is 474.4 secs total energy = -658.84226593 Ry Harris-Foulkes estimate = -658.84459435 Ry estimated scf accuracy < 0.01264556 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.03E-06, avg # of iterations = 8.3 total cpu time spent up to now is 545.8 secs total energy = -658.84361607 Ry Harris-Foulkes estimate = -658.84388384 Ry estimated scf accuracy < 0.00170003 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 1.21E-06, avg # of iterations = 6.6 total cpu time spent up to now is 609.8 secs total energy = -658.84353971 Ry Harris-Foulkes estimate = -658.84402366 Ry estimated scf accuracy < 0.00581206 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-06, avg # of iterations = 1.1 total cpu time spent up to now is 662.3 secs total energy = -658.84377294 Ry Harris-Foulkes estimate = -658.84379198 Ry estimated scf accuracy < 0.00011873 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 2.7 total cpu time spent up to now is 719.1 secs total energy = -658.84376717 Ry Harris-Foulkes estimate = -658.84379909 Ry estimated scf accuracy < 0.00038612 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.48E-08, avg # of iterations = 1.0 total cpu time spent up to now is 771.3 secs total energy = -658.84378164 Ry Harris-Foulkes estimate = -658.84378373 Ry estimated scf accuracy < 0.00001441 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-08, avg # of iterations = 3.1 total cpu time spent up to now is 834.2 secs total energy = -658.84378340 Ry Harris-Foulkes estimate = -658.84378353 Ry estimated scf accuracy < 0.00000090 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.44E-10, avg # of iterations = 4.0 total cpu time spent up to now is 907.4 secs total energy = -658.84378374 Ry Harris-Foulkes estimate = -658.84378376 Ry estimated scf accuracy < 0.00000007 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.96E-11, avg # of iterations = 3.0 total cpu time spent up to now is 976.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 57737 PWs) bands (ev): -16.2037 -16.2037 -16.2008 -16.2008 -16.1065 -16.1065 -16.0810 -16.0810 -16.0789 -16.0789 -16.0789 -16.0789 -11.1008 -11.1008 -11.0555 -11.0555 -10.8912 -10.8912 -10.8727 -10.8727 -10.8716 -10.8716 -10.8507 -10.8507 -10.8274 -10.8274 -10.8264 -10.8264 -9.8213 -9.8213 -9.7709 -9.7709 -4.9841 -4.9841 -4.9566 -4.9566 -4.9406 -4.9406 -4.9157 -4.9157 -4.8767 -4.8767 -4.8265 -4.8265 -3.6297 -3.6297 -3.6066 -3.6066 -3.5844 -3.5844 -3.5449 -3.5449 -3.5417 -3.5417 -3.5330 -3.5330 -3.5121 -3.5121 -3.4716 -3.4716 -3.3948 -3.3948 -3.3875 -3.3875 -3.3548 -3.3548 -3.3393 -3.3393 -0.6745 -0.6745 -0.6569 -0.6569 0.0225 0.0225 0.1278 0.1278 0.1495 0.1495 0.1639 0.1639 0.3139 0.3139 0.3778 0.3778 0.4958 0.4958 0.5118 0.5118 0.6008 0.6008 0.7358 0.7358 0.7473 0.7473 0.8748 0.8748 0.8866 0.8866 0.8880 0.8880 1.0221 1.0221 1.1810 1.1810 1.3374 1.3374 1.4473 1.4473 1.5399 1.5399 1.6113 1.6113 1.6260 1.6260 1.7208 1.7208 1.7970 1.7970 1.8900 1.8900 1.9938 1.9938 2.0729 2.0729 2.3143 2.3143 2.3645 2.3645 3.8961 3.8961 4.0370 4.0370 4.0509 4.0509 4.0687 4.0687 4.4230 4.4230 4.4239 4.4239 4.4689 4.4689 4.4730 4.4730 4.4895 4.4895 4.5467 4.5467 6.6500 6.6500 7.9945 7.9945 8.0154 8.0154 8.0974 8.0974 8.1863 8.1863 8.4527 8.4527 8.4717 8.4717 8.5051 8.5051 8.5105 8.5105 8.8160 8.8161 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 0.8662 0.8662 0.8586 0.8586 0.1824 0.1824 0.1417 0.1417 0.0467 0.0467 0.0007 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.3774 ( 57689 PWs) bands (ev): -16.2029 -16.2029 -16.2011 -16.2011 -16.1010 -16.1010 -16.0886 -16.0886 -16.0795 -16.0795 -16.0766 -16.0766 -11.0972 -11.0972 -11.0770 -11.0770 -10.8864 -10.8864 -10.8694 -10.8694 -10.8625 -10.8625 -10.8386 -10.8386 -10.8369 -10.8369 -10.8273 -10.8273 -9.8099 -9.8099 -9.7812 -9.7812 -4.9935 -4.9935 -4.9579 -4.9579 -4.9316 -4.9316 -4.9158 -4.9158 -4.8643 -4.8643 -4.8358 -4.8358 -3.6362 -3.6362 -3.6049 -3.6049 -3.5887 -3.5887 -3.5419 -3.5419 -3.5301 -3.5301 -3.5158 -3.5158 -3.4919 -3.4919 -3.4587 -3.4587 -3.4249 -3.4249 -3.4078 -3.4078 -3.3786 -3.3786 -3.3480 -3.3480 -0.6865 -0.6865 -0.6698 -0.6698 0.0988 0.0988 0.1174 0.1174 0.1684 0.1684 0.2193 0.2193 0.3158 0.3158 0.3534 0.3534 0.5181 0.5181 0.5599 0.5599 0.6490 0.6490 0.7098 0.7098 0.7706 0.7706 0.7834 0.7834 0.8924 0.8924 0.9530 0.9530 1.0107 1.0107 1.0995 1.0995 1.3267 1.3267 1.4007 1.4007 1.5357 1.5357 1.5965 1.5965 1.6564 1.6564 1.7182 1.7182 1.7700 1.7700 1.8347 1.8347 2.0377 2.0377 2.1532 2.1532 2.2292 2.2292 2.3264 2.3264 3.9366 3.9366 4.0438 4.0438 4.0474 4.0474 4.0656 4.0656 4.4267 4.4267 4.4300 4.4300 4.4557 4.4557 4.4648 4.4648 4.4933 4.4933 4.5246 4.5246 7.1644 7.1644 7.8981 7.8981 8.0741 8.0741 8.1338 8.1338 8.2352 8.2352 8.3583 8.3583 8.4411 8.4411 8.4855 8.4855 8.4913 8.4913 8.8114 8.8115 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 0.8315 0.8315 0.7948 0.7948 0.3699 0.3699 0.2317 0.2317 0.0356 0.0356 0.0037 0.0037 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0000-0.7547 ( 57688 PWs) bands (ev): -16.2021 -16.2021 -16.2014 -16.2014 -16.0932 -16.0932 -16.0931 -16.0931 -16.0802 -16.0802 -16.0798 -16.0798 -11.0951 -11.0951 -11.0940 -11.0940 -10.8722 -10.8722 -10.8666 -10.8666 -10.8594 -10.8594 -10.8588 -10.8588 -10.8277 -10.8277 -10.8207 -10.8207 -9.7984 -9.7984 -9.7914 -9.7914 -5.0030 -5.0030 -4.9589 -4.9589 -4.9339 -4.9339 -4.9078 -4.9078 -4.8506 -4.8506 -4.8452 -4.8452 -3.6371 -3.6371 -3.6175 -3.6175 -3.5890 -3.5890 -3.5524 -3.5524 -3.4993 -3.4993 -3.4982 -3.4982 -3.4798 -3.4798 -3.4751 -3.4751 -3.4557 -3.4557 -3.4254 -3.4254 -3.3592 -3.3592 -3.3575 -3.3575 -0.7230 -0.7230 -0.6737 -0.6737 0.1695 0.1695 0.1938 0.1938 0.1980 0.1980 0.2248 0.2248 0.3185 0.3185 0.3291 0.3291 0.5569 0.5569 0.5710 0.5710 0.6522 0.6522 0.7109 0.7109 0.7827 0.7827 0.8037 0.8037 0.9346 0.9346 0.9610 0.9610 0.9877 0.9877 1.0516 1.0516 1.2661 1.2661 1.2807 1.2807 1.4789 1.4789 1.4906 1.4906 1.6988 1.6988 1.7323 1.7323 1.7562 1.7562 1.8537 1.8537 2.0321 2.0321 2.1494 2.1494 2.3024 2.3024 2.3507 2.3507 3.9718 3.9718 4.0226 4.0226 4.0527 4.0527 4.0799 4.0799 4.4277 4.4277 4.4348 4.4348 4.4504 4.4504 4.4672 4.4672 4.4995 4.4995 4.5035 4.5035 7.8787 7.8787 7.9354 7.9354 8.0622 8.0623 8.1298 8.1298 8.3334 8.3334 8.3613 8.3613 8.4460 8.4461 8.5410 8.5415 8.5604 8.5609 8.5954 8.5955 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3358 0.6289 ( 57682 PWs) bands (ev): -16.2018 -16.2018 -16.2018 -16.2018 -16.0973 -16.0973 -16.0924 -16.0924 -16.0789 -16.0789 -16.0776 -16.0776 -11.0981 -11.0981 -11.0893 -11.0893 -10.8761 -10.8761 -10.8749 -10.8749 -10.8567 -10.8567 -10.8457 -10.8457 -10.8295 -10.8295 -10.8241 -10.8241 -9.7975 -9.7975 -9.7930 -9.7930 -4.9866 -4.9866 -4.9723 -4.9723 -4.9277 -4.9277 -4.9131 -4.9131 -4.8564 -4.8564 -4.8441 -4.8441 -3.6303 -3.6303 -3.6071 -3.6071 -3.5790 -3.5790 -3.5556 -3.5556 -3.5250 -3.5250 -3.5082 -3.5082 -3.4852 -3.4852 -3.4620 -3.4620 -3.4354 -3.4354 -3.4184 -3.4184 -3.3792 -3.3792 -3.3598 -3.3598 -0.7108 -0.7108 -0.6821 -0.6821 0.1492 0.1492 0.1709 0.1709 0.2299 0.2299 0.2389 0.2389 0.3172 0.3172 0.3249 0.3249 0.5498 0.5498 0.5741 0.5741 0.6576 0.6576 0.7076 0.7076 0.7651 0.7651 0.7908 0.7908 0.8972 0.8972 0.9452 0.9452 1.0095 1.0095 1.0331 1.0331 1.2924 1.2924 1.3618 1.3618 1.4864 1.4864 1.5416 1.5416 1.6494 1.6494 1.7463 1.7463 1.7809 1.7809 1.8260 1.8260 2.0920 2.0920 2.1342 2.1342 2.2519 2.2519 2.3093 2.3093 3.9945 3.9945 3.9975 3.9975 4.0599 4.0599 4.0606 4.0606 4.4326 4.4326 4.4453 4.4453 4.4566 4.4566 4.4756 4.4756 4.4857 4.4857 4.4908 4.4908 7.8851 7.8851 7.9157 7.9157 7.9896 7.9896 8.1116 8.1117 8.2340 8.2340 8.2799 8.2799 8.4698 8.4698 8.4999 8.4999 8.5472 8.5472 8.6141 8.6141 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 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1.0142 1.0142 1.0944 1.0944 1.3303 1.3303 1.4211 1.4211 1.5118 1.5118 1.5748 1.5748 1.6657 1.6657 1.7148 1.7148 1.7868 1.7868 1.8598 1.8598 2.0582 2.0582 2.1273 2.1273 2.2426 2.2426 2.3145 2.3145 3.9342 3.9342 4.0407 4.0407 4.0457 4.0457 4.0606 4.0606 4.4265 4.4265 4.4398 4.4398 4.4614 4.4614 4.4727 4.4727 4.4891 4.4891 4.5073 4.5073 7.1286 7.1286 7.9676 7.9676 8.0470 8.0470 8.1742 8.1742 8.2359 8.2359 8.3638 8.3638 8.4391 8.4391 8.4858 8.4859 8.5550 8.5550 8.7007 8.7010 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 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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 0.8120 0.8120 0.6426 0.6426 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0.7651 0.7908 0.7908 0.8972 0.8972 0.9452 0.9452 1.0095 1.0095 1.0331 1.0331 1.2924 1.2924 1.3618 1.3618 1.4864 1.4864 1.5416 1.5416 1.6494 1.6494 1.7463 1.7463 1.7809 1.7809 1.8260 1.8260 2.0920 2.0920 2.1342 2.1342 2.2519 2.2519 2.3093 2.3093 3.9945 3.9945 3.9975 3.9975 4.0599 4.0599 4.0606 4.0606 4.4326 4.4326 4.4453 4.4453 4.4566 4.4566 4.4756 4.4756 4.4857 4.4857 4.4908 4.4908 7.8851 7.8851 7.9157 7.9157 7.9896 7.9896 8.1117 8.1117 8.2340 8.2340 8.2799 8.2799 8.4698 8.4698 8.5000 8.5000 8.5472 8.5473 8.6141 8.6141 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 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8.4381 8.4381 8.4565 8.4565 8.5587 8.5587 8.6427 8.6428 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 0.7193 0.7193 0.6065 0.6065 0.3088 0.3088 0.1659 0.1659 0.0642 0.0642 0.0328 0.0328 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.0410-0.1258 ( 57678 PWs) bands (ev): -16.2029 -16.2029 -16.2011 -16.2011 -16.1035 -16.1035 -16.0872 -16.0872 -16.0786 -16.0786 -16.0766 -16.0766 -11.1017 -11.1017 -11.0721 -11.0721 -10.8856 -10.8856 -10.8742 -10.8742 -10.8623 -10.8623 -10.8413 -10.8413 -10.8317 -10.8317 -10.8263 -10.8263 -9.8123 -9.8123 -9.7792 -9.7792 -4.9822 -4.9822 -4.9633 -4.9633 -4.9390 -4.9390 -4.9104 -4.9104 -4.8723 -4.8723 -4.8334 -4.8334 -3.6377 -3.6377 -3.5885 -3.5885 -3.5790 -3.5790 -3.5587 -3.5587 -3.5289 -3.5289 -3.5164 -3.5164 -3.5041 -3.5041 -3.4734 -3.4734 -3.4147 -3.4147 -3.3981 -3.3981 -3.3769 -3.3769 -3.3483 -3.3483 -0.6926 -0.6926 -0.6742 -0.6742 0.0950 0.0950 0.1315 0.1315 0.1738 0.1738 0.2258 0.2258 0.3199 0.3199 0.3581 0.3581 0.5175 0.5175 0.5606 0.5606 0.6278 0.6278 0.7305 0.7305 0.7622 0.7622 0.7913 0.7913 0.8808 0.8808 0.9333 0.9333 1.0142 1.0142 1.0944 1.0944 1.3303 1.3303 1.4211 1.4211 1.5118 1.5118 1.5747 1.5747 1.6657 1.6657 1.7148 1.7148 1.7868 1.7868 1.8598 1.8598 2.0582 2.0582 2.1273 2.1273 2.2426 2.2426 2.3145 2.3145 3.9342 3.9342 4.0407 4.0407 4.0457 4.0457 4.0606 4.0606 4.4265 4.4265 4.4398 4.4398 4.4614 4.4614 4.4727 4.4727 4.4891 4.4891 4.5073 4.5073 7.1286 7.1286 7.9676 7.9676 8.0470 8.0470 8.1742 8.1742 8.2359 8.2359 8.3638 8.3638 8.4391 8.4391 8.4858 8.4859 8.5550 8.5550 8.7007 8.7009 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 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8.1136 8.1232 8.1232 8.1422 8.1422 8.3777 8.3777 8.4124 8.4124 8.4946 8.4946 8.5379 8.5379 8.6146 8.6147 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 0.7798 0.7798 0.5510 0.5510 0.3706 0.3706 0.1038 0.1038 0.0580 0.0580 0.0460 0.0460 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2948 0.8805 ( 57677 PWs) bands (ev): -16.2019 -16.2019 -16.2017 -16.2017 -16.0946 -16.0946 -16.0926 -16.0926 -16.0798 -16.0798 -16.0792 -16.0792 -11.0962 -11.0962 -11.0927 -11.0927 -10.8717 -10.8717 -10.8710 -10.8710 -10.8598 -10.8598 -10.8540 -10.8540 -10.8268 -10.8268 -10.8223 -10.8223 -9.7953 -9.7953 -9.7947 -9.7947 -4.9926 -4.9926 -4.9743 -4.9743 -4.9245 -4.9245 -4.9111 -4.9111 -4.8519 -4.8519 -4.8451 -4.8451 -3.6274 -3.6274 -3.6094 -3.6094 -3.5921 -3.5921 -3.5621 -3.5621 -3.5206 -3.5206 -3.5014 -3.5014 -3.4749 -3.4749 -3.4616 -3.4616 -3.4455 -3.4455 -3.4293 -3.4293 -3.3655 -3.3655 -3.3570 -3.3570 -0.7113 -0.7113 -0.6845 -0.6845 0.1638 0.1638 0.1885 0.1885 0.2133 0.2133 0.2263 0.2263 0.3179 0.3179 0.3249 0.3249 0.5669 0.5669 0.5862 0.5862 0.6316 0.6316 0.6962 0.6962 0.7847 0.7847 0.7933 0.7933 0.9219 0.9219 0.9510 0.9510 1.0240 1.0240 1.0328 1.0328 1.2735 1.2735 1.3060 1.3060 1.4838 1.4838 1.4960 1.4960 1.6936 1.6936 1.7295 1.7295 1.7815 1.7815 1.8330 1.8330 2.0667 2.0667 2.1219 2.1219 2.2926 2.2926 2.3318 2.3318 3.9879 3.9879 4.0044 4.0044 4.0600 4.0600 4.0697 4.0697 4.4333 4.4333 4.4396 4.4396 4.4583 4.4583 4.4765 4.4765 4.4888 4.4888 4.4918 4.4918 7.9323 7.9323 7.9655 7.9655 8.0751 8.0751 8.0852 8.0852 8.2103 8.2103 8.3560 8.3560 8.4516 8.4517 8.5142 8.5143 8.5718 8.5719 8.5777 8.5778 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 0.7529 0.7529 0.6577 0.6577 0.3258 0.3258 0.1131 0.1131 0.0491 0.0491 0.0398 0.0398 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2948-0.2516 ( 57643 PWs) bands (ev): -16.2023 -16.2023 -16.2012 -16.2012 -16.1045 -16.1045 -16.0859 -16.0859 -16.0792 -16.0792 -16.0766 -16.0766 -11.1096 -11.1096 -11.0754 -11.0754 -10.8786 -10.8786 -10.8747 -10.8747 -10.8687 -10.8687 -10.8356 -10.8356 -10.8290 -10.8290 -10.8222 -10.8222 -9.8101 -9.8101 -9.7811 -9.7811 -4.9733 -4.9733 -4.9698 -4.9698 -4.9399 -4.9399 -4.9109 -4.9109 -4.8754 -4.8754 -4.8349 -4.8349 -3.6425 -3.6425 -3.5825 -3.5825 -3.5655 -3.5655 -3.5491 -3.5491 -3.5306 -3.5306 -3.5230 -3.5230 -3.5113 -3.5113 -3.4835 -3.4835 -3.4261 -3.4261 -3.3961 -3.3961 -3.3808 -3.3808 -3.3448 -3.3448 -0.7301 -0.7301 -0.6828 -0.6828 0.1558 0.1558 0.1897 0.1897 0.2140 0.2140 0.2539 0.2539 0.3166 0.3166 0.3377 0.3377 0.5400 0.5400 0.5777 0.5777 0.6424 0.6424 0.7253 0.7253 0.7648 0.7648 0.8089 0.8089 0.8686 0.8686 0.9142 0.9142 1.0155 1.0155 1.0632 1.0632 1.2371 1.2371 1.4198 1.4198 1.4344 1.4344 1.4868 1.4868 1.6878 1.6878 1.7520 1.7520 1.8054 1.8054 1.8518 1.8518 2.0710 2.0710 2.1667 2.1667 2.2423 2.2423 2.3425 2.3425 3.9559 3.9559 4.0278 4.0278 4.0385 4.0385 4.0658 4.0658 4.4211 4.4211 4.4479 4.4479 4.4596 4.4596 4.4726 4.4726 4.4846 4.4846 4.4936 4.4936 7.5326 7.5326 7.8605 7.8605 8.0649 8.0649 8.2176 8.2176 8.3520 8.3520 8.4096 8.4096 8.4396 8.4396 8.5017 8.5017 8.6648 8.6648 8.6956 8.6956 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 0.8816 0.8816 0.5103 0.5103 0.3051 0.3051 0.1451 0.1451 0.0657 0.0657 0.0349 0.0349 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2948 0.1258 ( 57666 PWs) bands (ev): -16.2025 -16.2025 -16.2011 -16.2011 -16.1066 -16.1066 -16.0829 -16.0829 -16.0790 -16.0790 -16.0777 -16.0777 -11.1130 -11.1130 -11.0703 -11.0703 -10.8785 -10.8785 -10.8756 -10.8756 -10.8729 -10.8729 -10.8371 -10.8371 -10.8242 -10.8242 -10.8220 -10.8220 -9.8143 -9.8143 -9.7773 -9.7773 -4.9703 -4.9703 -4.9666 -4.9666 -4.9415 -4.9415 -4.9168 -4.9168 -4.8776 -4.8776 -4.8330 -4.8330 -3.6424 -3.6424 -3.5842 -3.5842 -3.5637 -3.5637 -3.5448 -3.5448 -3.5333 -3.5333 -3.5250 -3.5250 -3.5164 -3.5164 -3.4976 -3.4976 -3.4217 -3.4217 -3.3898 -3.3898 -3.3676 -3.3676 -3.3433 -3.3433 -0.7383 -0.7383 -0.6851 -0.6851 0.1696 0.1696 0.1958 0.1958 0.2023 0.2023 0.2459 0.2459 0.3227 0.3227 0.3437 0.3437 0.5433 0.5433 0.5805 0.5805 0.6138 0.6138 0.7318 0.7318 0.7856 0.7856 0.8187 0.8187 0.8648 0.8648 0.8950 0.8950 1.0366 1.0366 1.0691 1.0691 1.2114 1.2114 1.4036 1.4036 1.4297 1.4297 1.4455 1.4455 1.7206 1.7206 1.7535 1.7535 1.8239 1.8239 1.8550 1.8550 2.0487 2.0487 2.1748 2.1748 2.2660 2.2660 2.3621 2.3621 3.9412 3.9412 4.0312 4.0312 4.0368 4.0368 4.0675 4.0675 4.4168 4.4168 4.4452 4.4452 4.4602 4.4602 4.4682 4.4682 4.4889 4.4889 4.4970 4.4970 7.4256 7.4256 7.8469 7.8469 8.0177 8.0177 8.2385 8.2385 8.2849 8.2849 8.5126 8.5127 8.5548 8.5548 8.6347 8.6347 8.6636 8.6637 8.6804 8.6805 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 0.9109 0.9109 0.5596 0.5596 0.2963 0.2963 0.1899 0.1899 0.0488 0.0488 0.0275 0.0275 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3769 0.0000 ( 57696 PWs) bands (ev): -16.2025 -16.2025 -16.2013 -16.2013 -16.0976 -16.0976 -16.0910 -16.0910 -16.0799 -16.0799 -16.0775 -16.0775 -11.0956 -11.0956 -11.0864 -11.0864 -10.8819 -10.8819 -10.8680 -10.8680 -10.8604 -10.8604 -10.8464 -10.8464 -10.8289 -10.8289 -10.8274 -10.8274 -9.8041 -9.8041 -9.7863 -9.7863 -4.9985 -4.9985 -4.9585 -4.9585 -4.9257 -4.9257 -4.9196 -4.9196 -4.8547 -4.8547 -4.8421 -4.8421 -3.6360 -3.6360 -3.6108 -3.6108 -3.5930 -3.5930 -3.5390 -3.5390 -3.5203 -3.5203 -3.5035 -3.5035 -3.4913 -3.4913 -3.4606 -3.4606 -3.4433 -3.4433 -3.4111 -3.4111 -3.3760 -3.3760 -3.3531 -3.3531 -0.7035 -0.7035 -0.6716 -0.6716 0.1397 0.1397 0.1450 0.1450 0.1802 0.1802 0.2258 0.2258 0.3146 0.3146 0.3422 0.3422 0.5230 0.5230 0.5854 0.5854 0.6570 0.6570 0.7133 0.7133 0.7671 0.7671 0.7865 0.7865 0.9101 0.9101 0.9514 0.9514 1.0023 1.0023 1.0762 1.0762 1.2971 1.2971 1.3572 1.3572 1.5066 1.5066 1.5392 1.5392 1.6830 1.6830 1.7547 1.7547 1.7784 1.7784 1.7999 1.7999 2.0350 2.0350 2.1715 2.1715 2.2509 2.2509 2.3235 2.3235 3.9547 3.9547 4.0347 4.0347 4.0488 4.0488 4.0728 4.0728 4.4299 4.4299 4.4320 4.4320 4.4542 4.4542 4.4611 4.4611 4.4964 4.4964 4.5140 4.5140 7.4699 7.4699 7.8564 7.8564 8.1272 8.1272 8.2426 8.2426 8.2492 8.2492 8.2812 8.2813 8.4316 8.4316 8.4394 8.4394 8.4504 8.4504 8.7198 8.7199 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 0.7966 0.7966 0.7698 0.7698 0.3955 0.3955 0.2833 0.2833 0.0286 0.0286 0.0080 0.0080 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3769 0.3774 ( 57671 PWs) bands (ev): -16.2019 -16.2019 -16.2016 -16.2016 -16.0991 -16.0991 -16.0929 -16.0929 -16.0775 -16.0775 -16.0766 -16.0766 -11.1004 -11.1004 -11.0871 -11.0871 -10.8821 -10.8821 -10.8735 -10.8735 -10.8551 -10.8551 -10.8371 -10.8371 -10.8306 -10.8306 -10.8282 -10.8282 -9.7974 -9.7974 -9.7935 -9.7935 -4.9868 -4.9868 -4.9608 -4.9608 -4.9299 -4.9299 -4.9201 -4.9201 -4.8583 -4.8583 -4.8456 -4.8456 -3.6360 -3.6360 -3.6059 -3.6059 -3.5665 -3.5665 -3.5441 -3.5441 -3.5316 -3.5316 -3.5023 -3.5023 -3.4850 -3.4850 -3.4714 -3.4714 -3.4438 -3.4438 -3.4030 -3.4030 -3.3845 -3.3845 -3.3710 -3.3710 -0.7203 -0.7203 -0.6758 -0.6758 0.1610 0.1610 0.1750 0.1750 0.2169 0.2169 0.2548 0.2548 0.3131 0.3131 0.3259 0.3259 0.5325 0.5325 0.5816 0.5816 0.6873 0.6873 0.7150 0.7150 0.7535 0.7535 0.7788 0.7788 0.8700 0.8700 0.9347 0.9347 0.9965 0.9965 1.0301 1.0301 1.3106 1.3106 1.4050 1.4050 1.4843 1.4843 1.5639 1.5639 1.6285 1.6285 1.7228 1.7228 1.7955 1.7955 1.8201 1.8201 2.1177 2.1177 2.1461 2.1461 2.2433 2.2433 2.2823 2.2823 3.9883 3.9883 4.0057 4.0057 4.0523 4.0523 4.0591 4.0591 4.4170 4.4170 4.4471 4.4471 4.4551 4.4551 4.4756 4.4756 4.4822 4.4822 4.5026 4.5026 7.8182 7.8182 7.8332 7.8332 8.0934 8.0934 8.1022 8.1022 8.1832 8.1832 8.3594 8.3594 8.3967 8.3968 8.4679 8.4679 8.6543 8.6543 8.7431 8.7464 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 0.9097 0.9097 0.5241 0.5241 0.3807 0.3807 0.1197 0.1197 0.0773 0.0773 0.0183 0.0183 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.3333-0.3769-0.7547 ( 57652 PWs) bands (ev): -16.2019 -16.2019 -16.2013 -16.2013 -16.1048 -16.1048 -16.0859 -16.0859 -16.0792 -16.0792 -16.0766 -16.0766 -11.1130 -11.1130 -11.0781 -11.0781 -10.8763 -10.8763 -10.8729 -10.8729 -10.8715 -10.8715 -10.8324 -10.8324 -10.8282 -10.8282 -10.8207 -10.8207 -9.8083 -9.8083 -9.7828 -9.7828 -4.9774 -4.9774 -4.9636 -4.9636 -4.9407 -4.9407 -4.9113 -4.9113 -4.8762 -4.8762 -4.8365 -4.8365 -3.6438 -3.6438 -3.5827 -3.5827 -3.5626 -3.5626 -3.5547 -3.5547 -3.5283 -3.5283 -3.5162 -3.5162 -3.5050 -3.5050 -3.4845 -3.4845 -3.4390 -3.4390 -3.3946 -3.3946 -3.3850 -3.3850 -3.3458 -3.3458 -0.7457 -0.7457 -0.6879 -0.6879 0.1974 0.1974 0.2219 0.2219 0.2478 0.2478 0.2696 0.2696 0.3027 0.3027 0.3112 0.3112 0.5648 0.5648 0.5735 0.5735 0.6598 0.6598 0.7178 0.7178 0.7592 0.7592 0.8177 0.8177 0.8733 0.8733 0.9007 0.9007 1.0162 1.0162 1.0415 1.0415 1.2022 1.2022 1.3966 1.3966 1.4249 1.4249 1.4414 1.4414 1.6919 1.6919 1.7616 1.7616 1.7949 1.7949 1.8545 1.8545 2.0813 2.0813 2.1552 2.1552 2.2894 2.2894 2.3493 2.3493 3.9724 3.9724 4.0180 4.0180 4.0359 4.0359 4.0684 4.0684 4.3977 4.3977 4.4450 4.4450 4.4678 4.4678 4.4717 4.4717 4.4902 4.4902 4.4957 4.4957 7.7879 7.7879 8.0074 8.0074 8.0549 8.0549 8.2654 8.2654 8.2884 8.2884 8.3341 8.3341 8.3628 8.3628 8.4000 8.4000 8.6347 8.6347 8.6374 8.6374 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 0.9766 0.9766 0.5627 0.5627 0.1947 0.1947 0.1535 0.1535 0.0445 0.0445 0.0301 0.0301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 4.4484 ev ! total energy = -658.84378376 Ry Harris-Foulkes estimate = -658.84378376 Ry estimated scf accuracy < 8.7E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -136.75924682 Ry hartree contribution = 128.35754917 Ry xc contribution = -186.63881814 Ry ewald contribution = -463.79835446 Ry smearing contrib. (-TS) = -0.00491351 Ry convergence has been achieved in 14 iterations Writing output data file Cs3FeBr5.save init_run : 20.74s CPU 21.07s WALL ( 1 calls) electrons : 947.07s CPU 953.20s WALL ( 1 calls) Called by init_run: wfcinit : 19.32s CPU 19.48s WALL ( 1 calls) potinit : 0.13s CPU 0.13s WALL ( 1 calls) Called by electrons: c_bands : 808.01s CPU 811.26s WALL ( 15 calls) sum_band : 129.19s CPU 130.41s WALL ( 15 calls) v_of_rho : 0.44s CPU 0.45s WALL ( 15 calls) v_h : 0.04s CPU 0.04s WALL ( 15 calls) v_xc : 0.40s CPU 0.42s WALL ( 15 calls) newd : 9.54s CPU 10.40s WALL ( 15 calls) mix_rho : 0.29s CPU 0.30s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.05s CPU 3.02s WALL ( 558 calls) cegterg : 751.28s CPU 754.32s WALL ( 270 calls) Called by sum_band: sum_band:bec : 1.35s CPU 1.34s WALL ( 270 calls) addusdens : 1.24s CPU 1.97s WALL ( 15 calls) Called by *egterg: h_psi : 585.24s CPU 587.69s WALL ( 1270 calls) s_psi : 29.83s CPU 29.90s WALL ( 1270 calls) g_psi : 0.91s CPU 0.95s WALL ( 982 calls) cdiaghg : 67.16s CPU 67.35s WALL ( 1234 calls) cegterg:over : 28.95s CPU 28.87s WALL ( 982 calls) cegterg:upda : 27.69s CPU 27.66s WALL ( 982 calls) cegterg:last : 10.70s CPU 10.71s WALL ( 270 calls) cdiaghg:chol : 3.08s CPU 3.07s WALL ( 1234 calls) cdiaghg:inve : 2.35s CPU 2.42s WALL ( 1234 calls) cdiaghg:para : 5.20s CPU 5.08s WALL ( 2468 calls) Called by h_psi: h_psi:vloc : 502.57s CPU 504.99s WALL ( 1270 calls) h_psi:vnl : 80.43s CPU 80.43s WALL ( 1270 calls) add_vuspsi : 41.79s CPU 41.81s WALL ( 1270 calls) General routines calbec : 53.80s CPU 53.81s WALL ( 1540 calls) fft : 0.82s CPU 0.85s WALL ( 287 calls) fftw : 583.87s CPU 587.61s WALL ( 534096 calls) Parallel routines fft_scatter : 313.46s CPU 315.08s WALL ( 534383 calls) PWSCF : 16m40.94s CPU 16m57.10s WALL This run was terminated on: 4:38:27 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=