Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 4:22:47 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 Br.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S renormalized file Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 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 55 43 11 3493 2369 329 Max 56 44 12 3502 2387 338 Sum 4021 3103 847 252023 171161 23965 bravais-lattice index = 14 lattice parameter (alat) = 15.0025 a.u. unit-cell volume = 3579.6094 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 100.00 number of Kohn-Sham states= 120 kinetic-energy cutoff = 50.0000 Ry charge density cutoff = 259.0000 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)= 15.002535 celldm(2)= 1.000000 celldm(3)= 1.224084 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.224084 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.816938 ) PseudoPot. # 1 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. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 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 atomic species valence mass pseudopotential Br 7.00 79.90400 Br( 1.00) Sb 5.00 121.76000 Sb( 1.00) Rb 9.00 85.46780 Rb( 1.00) 12 Sym. Ops., with inversion, found 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 [1,0,0] cryst. s( 2) = ( 1 0 0 ) ( -1 -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 = 3 120 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 3) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 4 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 4) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 5 180 deg rotation - cryst. axis [0,1,0] cryst. s( 5) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 180 deg rotation - cryst. axis [1,1,0] cryst. s( 6) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s( 6) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 7 inversion cryst. s( 7) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 7) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 11 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(11) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 12 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(12) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_3d (-3m) there are 12 classes and 6 irreducible representations the character table: E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 2.00 -2.00 1.00 -1.00 0.00 0.00 2.00 -2.00 1.00 -1.00 0.00 0.00 G_5+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_6+ 1.00 -1.00 -1.00 1.00 0.00 0.00 1.00 -1.00 -1.00 1.00 0.00 0.00 G_4- 2.00 -2.00 1.00 -1.00 0.00 0.00 -2.00 2.00 -1.00 1.00 0.00 0.00 G_5- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 G_6- 1.00 -1.00 -1.00 1.00 0.00 0.00 -1.00 1.00 1.00 -1.00 0.00 0.00 imaginary part E -E 2C3 -2C3 3C2' -3C2' i -i 2S6 -2S6 3s_v -3s_v G_4+ 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5+ 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 1.00 -1.00 G_6+ 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_4- 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 G_5- 0.00 0.00 0.00 0.00 1.00 -1.00 0.00 0.00 0.00 0.00 -1.00 1.00 G_6- 0.00 0.00 0.00 0.00 -1.00 1.00 0.00 0.00 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 2C3 3 4 120 deg rotation - cryst. axis [0,0,1] -2C3 -3 -4 120 deg rotation - cryst. axis [0,0,1] E 3C2' 2 5 -6 180 deg rotation - cart. axis [1,0,0] 3C2' 6 -5 -2 180 deg rotation - cryst. axis [1,1,0] i 7 inversion -i -7 inversion E 2S6 9 10 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -9 -10 inv. 120 deg rotation - cryst. axis [0,0,1] E 3s_v 8 11 -12 inv. 180 deg rotation - cart. axis [1,0,0] 3s_v 12 -11 -8 inv. 180 deg rotation - cryst. 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 = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.2723125), wk = 0.0416667 k( 3) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2886751 0.2723125), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5773503 0.2723125), wk = 0.1250000 k( 7) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.4330127 0.2723125), wk = 0.2500000 k( 9) = ( 0.0000000 0.2886751 -0.2723125), wk = 0.1250000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0208333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0416667 k( 3) = ( 0.0000000 0.2500000 0.0000000), wk = 0.1250000 k( 4) = ( 0.0000000 0.2500000 0.3333333), wk = 0.1250000 k( 5) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.1250000 k( 7) = ( 0.2500000 0.2500000 0.0000000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 0.3333333), wk = 0.2500000 k( 9) = ( 0.0000000 0.2500000 -0.3333333), wk = 0.1250000 Dense grid: 252023 G-vectors FFT dimensions: ( 80, 80, 96) Smooth grid: 171161 G-vectors FFT dimensions: ( 72, 72, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.11 Mb ( 608, 120) NL pseudopotentials 1.37 Mb ( 304, 296) Each V/rho on FFT grid 0.20 Mb ( 12800) Each G-vector array 0.03 Mb ( 3495) G-vector shells 0.01 Mb ( 1679) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 4.45 Mb ( 608, 480) Each subspace H/S matrix 0.10 Mb ( 80, 80) Each matrix 1.08 Mb ( 296, 2, 120) Arrays for rho mixing 1.56 Mb ( 12800, 8) Check: negative/imaginary core charge= -0.000001 0.000000 Initial potential from superposition of free atoms starting charge 99.93007, renormalised to 100.00000 Starting wfc are 136 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 82.2 Mb Self-consistent Calculation iteration # 1 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 4.90E-04, avg # of iterations = 2.7 total cpu time spent up to now is 18.4 secs total energy = -486.81570925 Ry Harris-Foulkes estimate = -487.12649477 Ry estimated scf accuracy < 0.44732715 Ry iteration # 2 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 5.8 total cpu time spent up to now is 27.4 secs total energy = -486.84724556 Ry Harris-Foulkes estimate = -487.14084424 Ry estimated scf accuracy < 0.61226971 Ry iteration # 3 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.47E-04, avg # of iterations = 2.7 total cpu time spent up to now is 34.7 secs total energy = -486.98854936 Ry Harris-Foulkes estimate = -487.02059466 Ry estimated scf accuracy < 0.07608645 Ry iteration # 4 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.61E-05, avg # of iterations = 2.7 total cpu time spent up to now is 41.7 secs total energy = -487.00334517 Ry Harris-Foulkes estimate = -487.00448582 Ry estimated scf accuracy < 0.00305934 Ry iteration # 5 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.06E-06, avg # of iterations = 10.1 total cpu time spent up to now is 52.0 secs total energy = -487.00408781 Ry Harris-Foulkes estimate = -487.00427574 Ry estimated scf accuracy < 0.00048126 Ry iteration # 6 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.81E-07, avg # of iterations = 2.2 total cpu time spent up to now is 58.7 secs total energy = -487.00420064 Ry Harris-Foulkes estimate = -487.00420399 Ry estimated scf accuracy < 0.00001589 Ry iteration # 7 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.59E-08, avg # of iterations = 2.0 total cpu time spent up to now is 65.7 secs total energy = -487.00420520 Ry Harris-Foulkes estimate = -487.00420493 Ry estimated scf accuracy < 0.00000103 Ry iteration # 8 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.03E-09, avg # of iterations = 2.2 total cpu time spent up to now is 72.6 secs total energy = -487.00420568 Ry Harris-Foulkes estimate = -487.00420553 Ry estimated scf accuracy < 0.00000008 Ry iteration # 9 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.11E-11, avg # of iterations = 2.1 total cpu time spent up to now is 79.7 secs total energy = -487.00420576 Ry Harris-Foulkes estimate = -487.00420572 Ry estimated scf accuracy < 0.00000001 Ry iteration # 10 ecut= 50.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-11, avg # of iterations = 3.0 total cpu time spent up to now is 87.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21425 PWs) bands (ev): -23.8903 -23.8903 -23.6462 -23.6462 -23.6458 -23.6458 -12.2225 -12.2225 -11.9993 -11.9993 -11.6211 -11.6211 -11.5173 -11.5173 -11.5105 -11.5105 -11.4957 -11.4957 -11.4909 -11.4909 -11.3226 -11.3226 -11.3225 -11.3225 -8.5563 -8.5563 -8.3202 -8.3202 -8.3202 -8.3202 -7.6789 -7.6789 -7.6769 -7.6769 -7.4504 -7.4504 -7.4464 -7.4464 -7.4408 -7.4408 -7.4392 -7.4392 -6.5075 -6.5075 -5.8758 -5.8758 -2.0072 -2.0072 -1.9060 -1.9060 -1.8704 -1.8704 -0.8207 -0.8207 -0.8151 -0.8151 -0.6764 -0.6764 -0.3121 -0.3121 -0.2336 -0.2336 0.0288 0.0288 0.0411 0.0411 0.0568 0.0568 0.3319 0.3319 0.3797 0.3797 0.4100 0.4100 0.6284 0.6284 0.7667 0.7667 0.8084 0.8084 1.0139 1.0139 1.0950 1.0950 1.1243 1.1243 1.1473 1.1473 1.2064 1.2064 1.3766 1.3766 1.3777 1.3777 1.3972 1.3972 1.4422 1.4422 2.9060 2.9060 4.7049 4.7049 5.1623 5.1623 5.3328 5.3328 5.8909 5.8909 6.2192 6.2192 6.6375 6.6375 6.8223 6.8223 7.4644 7.4644 7.6613 7.6615 7.7679 7.7679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2723 ( 21330 PWs) bands (ev): -23.8903 -23.8903 -23.6462 -23.6462 -23.6458 -23.6458 -12.1854 -12.1854 -12.0637 -12.0637 -11.5906 -11.5906 -11.5451 -11.5451 -11.5389 -11.5389 -11.4531 -11.4531 -11.4482 -11.4482 -11.3372 -11.3372 -11.3370 -11.3370 -8.5565 -8.5565 -8.3249 -8.3249 -8.3160 -8.3160 -7.6790 -7.6790 -7.6773 -7.6773 -7.4530 -7.4530 -7.4480 -7.4480 -7.4433 -7.4433 -7.4335 -7.4335 -6.5697 -6.5697 -5.7929 -5.7929 -2.0920 -2.0920 -1.8126 -1.8126 -1.7646 -1.7646 -1.0818 -1.0818 -1.0790 -1.0790 -0.6361 -0.6361 -0.3230 -0.3230 -0.3110 -0.3110 -0.0950 -0.0950 0.2864 0.2864 0.3096 0.3096 0.4584 0.4584 0.5211 0.5211 0.5280 0.5280 0.6320 0.6320 0.6866 0.6866 0.8029 0.8029 0.9691 0.9691 1.0401 1.0401 1.1504 1.1504 1.2009 1.2009 1.2084 1.2084 1.2701 1.2701 1.3029 1.3029 1.5569 1.5569 1.5596 1.5596 2.5207 2.5207 4.5799 4.5799 4.9353 4.9353 5.2486 5.2486 6.2421 6.2421 6.4224 6.4224 6.8652 6.8652 7.0797 7.0798 7.1634 7.1634 7.3689 7.3689 7.9180 7.9186 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.0000 ( 21357 PWs) bands (ev): -23.8903 -23.8903 -23.6461 -23.6461 -23.6458 -23.6458 -12.1864 -12.1864 -12.0145 -12.0145 -11.5950 -11.5950 -11.5564 -11.5564 -11.5419 -11.5419 -11.4808 -11.4808 -11.4586 -11.4586 -11.3618 -11.3618 -11.3311 -11.3311 -8.5534 -8.5534 -8.3178 -8.3178 -8.3174 -8.3174 -7.6758 -7.6758 -7.6731 -7.6731 -7.4457 -7.4457 -7.4428 -7.4428 -7.4383 -7.4383 -7.4373 -7.4373 -6.4072 -6.4072 -5.9312 -5.9312 -1.9746 -1.9746 -1.8583 -1.8583 -1.8046 -1.8046 -0.9876 -0.9876 -0.9385 -0.9385 -0.6748 -0.6748 -0.3482 -0.3482 -0.2140 -0.2140 0.0119 0.0119 0.0953 0.0953 0.1723 0.1723 0.3628 0.3628 0.4521 0.4521 0.4866 0.4866 0.6687 0.6687 0.7187 0.7187 0.7685 0.7685 0.9285 0.9285 0.9656 0.9656 1.0044 1.0044 1.1050 1.1050 1.1659 1.1659 1.2541 1.2541 1.3001 1.3001 1.3467 1.3467 1.4637 1.4637 2.7111 2.7111 4.9147 4.9147 5.2403 5.2403 5.3507 5.3507 6.2434 6.2434 6.3930 6.3930 6.7227 6.7227 7.0113 7.0113 7.7431 7.7431 7.8537 7.8537 7.9581 7.9581 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887 0.2723 ( 21352 PWs) bands (ev): -23.8903 -23.8903 -23.6461 -23.6461 -23.6458 -23.6458 -12.1557 -12.1557 -12.0608 -12.0608 -11.5830 -11.5830 -11.5508 -11.5508 -11.5442 -11.5442 -11.4958 -11.4958 -11.4421 -11.4421 -11.3514 -11.3514 -11.3404 -11.3404 -8.5535 -8.5535 -8.3212 -8.3212 -8.3146 -8.3146 -7.6760 -7.6760 -7.6732 -7.6732 -7.4475 -7.4475 -7.4447 -7.4447 -7.4401 -7.4401 -7.4334 -7.4334 -6.4554 -6.4554 -5.8723 -5.8723 -1.9992 -1.9992 -1.8610 -1.8610 -1.7204 -1.7204 -1.1388 -1.1388 -0.9998 -0.9998 -0.6772 -0.6772 -0.3447 -0.3447 -0.1835 -0.1835 0.0034 0.0034 0.1249 0.1249 0.2491 0.2491 0.3056 0.3056 0.5447 0.5447 0.5558 0.5558 0.6084 0.6084 0.7302 0.7302 0.7957 0.7957 0.8580 0.8580 0.9539 0.9539 1.0635 1.0635 1.0914 1.0914 1.1582 1.1582 1.2179 1.2179 1.3254 1.3254 1.4408 1.4408 1.5420 1.5420 2.5085 2.5085 4.7422 4.7422 5.0905 5.0905 5.4805 5.4805 6.3792 6.3792 6.6442 6.6442 6.8735 6.8735 7.0676 7.0676 7.4590 7.4590 7.6597 7.6597 8.1441 8.1444 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.0000 ( 21402 PWs) bands (ev): -23.8903 -23.8903 -23.6460 -23.6460 -23.6459 -23.6459 -12.1275 -12.1275 -12.0537 -12.0537 -11.5819 -11.5819 -11.5673 -11.5673 -11.5552 -11.5552 -11.4471 -11.4471 -11.4404 -11.4404 -11.4356 -11.4356 -11.3420 -11.3420 -8.5506 -8.5506 -8.3151 -8.3151 -8.3149 -8.3149 -7.6742 -7.6742 -7.6678 -7.6678 -7.4412 -7.4412 -7.4404 -7.4404 -7.4355 -7.4355 -7.4342 -7.4342 -6.2541 -6.2541 -6.0403 -6.0403 -1.9764 -1.9764 -1.7326 -1.7326 -1.7069 -1.7069 -1.1209 -1.1209 -1.0971 -1.0971 -0.7793 -0.7793 -0.4189 -0.4189 -0.0965 -0.0965 0.1226 0.1226 0.1378 0.1378 0.3296 0.3296 0.4267 0.4267 0.4415 0.4415 0.5502 0.5502 0.5523 0.5523 0.6458 0.6458 0.6958 0.6958 0.7192 0.7192 0.8384 0.8384 0.8677 0.8677 1.0820 1.0820 1.1201 1.1201 1.1684 1.1684 1.2374 1.2374 1.4834 1.4834 1.7205 1.7205 2.2756 2.2756 4.9867 4.9867 5.2990 5.2990 5.5159 5.5159 6.5638 6.5638 6.8464 6.8464 6.9263 6.9263 7.3041 7.3041 7.3189 7.3189 8.3213 8.3213 8.3844 8.3844 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.0000-0.5774 0.2723 ( 21378 PWs) bands (ev): -23.8903 -23.8903 -23.6460 -23.6460 -23.6459 -23.6459 -12.1129 -12.1129 -12.0686 -12.0686 -11.6108 -11.6108 -11.5462 -11.5462 -11.5335 -11.5335 -11.4810 -11.4810 -11.4753 -11.4753 -11.3956 -11.3956 -11.3246 -11.3246 -8.5506 -8.5506 -8.3169 -8.3169 -8.3140 -8.3140 -7.6743 -7.6743 -7.6678 -7.6678 -7.4433 -7.4433 -7.4394 -7.4394 -7.4374 -7.4374 -7.4335 -7.4335 -6.2771 -6.2771 -6.0171 -6.0171 -1.9266 -1.9266 -1.7813 -1.7813 -1.7595 -1.7595 -1.0998 -1.0998 -0.9536 -0.9536 -0.8496 -0.8496 -0.3168 -0.3168 -0.0842 -0.0842 0.0188 0.0188 0.1494 0.1494 0.2445 0.2445 0.3204 0.3204 0.4149 0.4149 0.4317 0.4317 0.5793 0.5793 0.6561 0.6561 0.7655 0.7655 0.7829 0.7829 0.8784 0.8784 0.9614 0.9614 1.0098 1.0098 1.0511 1.0511 1.2470 1.2470 1.2911 1.2911 1.4080 1.4080 1.7822 1.7822 2.2764 2.2764 4.9899 4.9899 5.2882 5.2882 5.5609 5.5609 6.5558 6.5558 6.7133 6.7133 6.9697 6.9697 7.4017 7.4017 7.5609 7.5609 8.0667 8.0667 8.1545 8.1545 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330-0.0000 ( 21387 PWs) bands (ev): -23.8903 -23.8903 -23.6460 -23.6460 -23.6459 -23.6459 -12.1294 -12.1294 -12.0506 -12.0506 -11.6001 -11.6001 -11.5612 -11.5612 -11.5451 -11.5451 -11.4528 -11.4528 -11.4494 -11.4494 -11.4129 -11.4129 -11.3492 -11.3492 -8.5506 -8.5506 -8.3152 -8.3152 -8.3148 -8.3148 -7.6733 -7.6733 -7.6687 -7.6687 -7.4407 -7.4407 -7.4396 -7.4396 -7.4361 -7.4361 -7.4351 -7.4351 -6.2546 -6.2546 -6.0396 -6.0396 -1.8874 -1.8874 -1.8466 -1.8466 -1.6947 -1.6947 -1.2669 -1.2669 -0.9480 -0.9480 -0.7247 -0.7247 -0.3178 -0.3178 -0.2441 -0.2441 0.0071 0.0071 0.2603 0.2603 0.2982 0.2982 0.3736 0.3736 0.4739 0.4739 0.5609 0.5609 0.5929 0.5929 0.6513 0.6513 0.7380 0.7380 0.7661 0.7661 0.7937 0.7937 0.9252 0.9252 0.9784 0.9784 1.0429 1.0429 1.1891 1.1891 1.3544 1.3544 1.3783 1.3783 1.7082 1.7082 2.3444 2.3444 4.8004 4.8004 5.3866 5.3866 5.6247 5.6247 6.5926 6.5926 6.7466 6.7466 6.9968 6.9968 7.0782 7.0782 7.9018 7.9018 8.0249 8.0249 8.3801 8.3801 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 = 0.2500 0.4330 0.2723 ( 21390 PWs) bands (ev): -23.8903 -23.8903 -23.6460 -23.6460 -23.6459 -23.6459 -12.1134 -12.1134 -12.0679 -12.0679 -11.5894 -11.5894 -11.5739 -11.5739 -11.5387 -11.5387 -11.4971 -11.4971 -11.4456 -11.4456 -11.3924 -11.3924 -11.3300 -11.3300 -8.5507 -8.5507 -8.3169 -8.3169 -8.3140 -8.3140 -7.6734 -7.6734 -7.6687 -7.6687 -7.4423 -7.4423 -7.4396 -7.4396 -7.4374 -7.4374 -7.4343 -7.4343 -6.2780 -6.2780 -6.0159 -6.0159 -1.8880 -1.8880 -1.8397 -1.8397 -1.7596 -1.7596 -1.1091 -1.1091 -0.9294 -0.9294 -0.8137 -0.8137 -0.2616 -0.2616 -0.1427 -0.1427 0.0059 0.0059 0.0954 0.0954 0.1867 0.1867 0.3298 0.3298 0.3808 0.3808 0.5124 0.5124 0.6044 0.6044 0.7129 0.7129 0.7581 0.7581 0.8175 0.8175 0.9026 0.9026 0.9358 0.9358 1.0052 1.0052 1.0889 1.0889 1.1743 1.1743 1.2493 1.2493 1.3611 1.3611 1.8235 1.8235 2.2995 2.2995 4.9539 4.9539 5.3441 5.3441 5.5604 5.5604 6.4351 6.4351 6.7947 6.7947 7.0007 7.0007 7.2978 7.2978 7.8022 7.8022 7.9930 7.9930 8.3229 8.3229 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2887-0.2723 ( 21352 PWs) bands (ev): -23.8903 -23.8903 -23.6461 -23.6461 -23.6458 -23.6458 -12.1564 -12.1564 -12.0595 -12.0595 -11.5950 -11.5950 -11.5603 -11.5603 -11.5180 -11.5180 -11.4913 -11.4913 -11.4437 -11.4437 -11.3774 -11.3774 -11.3223 -11.3223 -8.5535 -8.5535 -8.3213 -8.3213 -8.3146 -8.3146 -7.6760 -7.6760 -7.6732 -7.6732 -7.4481 -7.4481 -7.4441 -7.4441 -7.4401 -7.4401 -7.4335 -7.4335 -6.4554 -6.4554 -5.8724 -5.8724 -1.9791 -1.9791 -1.8349 -1.8349 -1.7524 -1.7524 -1.2677 -1.2677 -0.9064 -0.9064 -0.6296 -0.6296 -0.2692 -0.2692 -0.2528 -0.2528 -0.0314 -0.0314 0.0850 0.0850 0.3256 0.3256 0.3913 0.3913 0.4566 0.4566 0.5359 0.5359 0.5885 0.5885 0.7052 0.7052 0.7946 0.7946 0.8552 0.8552 0.9117 0.9117 1.0339 1.0339 1.0877 1.0877 1.1433 1.1433 1.3011 1.3011 1.4131 1.4131 1.4479 1.4479 1.5197 1.5197 2.4907 2.4907 4.6044 4.6044 5.1470 5.1470 5.5588 5.5588 6.4606 6.4606 6.6587 6.6587 6.8802 6.8802 6.9758 6.9758 7.4485 7.4486 7.6133 7.6133 8.0437 8.0437 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 3.3602 ev ! total energy = -487.00420580 Ry Harris-Foulkes estimate = -487.00420579 Ry estimated scf accuracy < 3.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -83.09795559 Ry hartree contribution = 76.50387619 Ry xc contribution = -160.87210412 Ry ewald contribution = -319.53802228 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 10 iterations Writing output data file Rb3Sb2Br9.save init_run : 2.73s CPU 2.90s WALL ( 1 calls) electrons : 80.64s CPU 81.50s WALL ( 1 calls) Called by init_run: wfcinit : 2.23s CPU 2.28s WALL ( 1 calls) potinit : 0.07s CPU 0.07s WALL ( 1 calls) Called by electrons: c_bands : 67.88s CPU 68.55s WALL ( 11 calls) sum_band : 11.15s CPU 11.28s WALL ( 11 calls) v_of_rho : 0.12s CPU 0.12s WALL ( 11 calls) v_h : 0.01s CPU 0.01s WALL ( 11 calls) v_xc : 0.11s CPU 0.11s WALL ( 11 calls) newd : 1.42s CPU 1.47s WALL ( 11 calls) mix_rho : 0.08s CPU 0.09s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.18s CPU 0.18s WALL ( 207 calls) cegterg : 65.76s CPU 66.39s WALL ( 99 calls) Called by sum_band: sum_band:bec : 0.68s CPU 0.71s WALL ( 99 calls) addusdens : 1.18s CPU 1.19s WALL ( 11 calls) Called by *egterg: h_psi : 45.90s CPU 46.46s WALL ( 463 calls) s_psi : 2.95s CPU 2.87s WALL ( 463 calls) g_psi : 0.07s CPU 0.07s WALL ( 355 calls) cdiaghg : 11.04s CPU 11.10s WALL ( 445 calls) cegterg:over : 2.82s CPU 2.81s WALL ( 355 calls) cegterg:upda : 2.16s CPU 2.15s WALL ( 355 calls) cegterg:last : 0.90s CPU 0.88s WALL ( 99 calls) cdiaghg:chol : 0.48s CPU 0.52s WALL ( 445 calls) cdiaghg:inve : 0.36s CPU 0.38s WALL ( 445 calls) cdiaghg:para : 0.67s CPU 0.76s WALL ( 890 calls) Called by h_psi: h_psi:vloc : 39.97s CPU 40.64s WALL ( 463 calls) h_psi:vnl : 5.82s CPU 5.70s WALL ( 463 calls) add_vuspsi : 2.76s CPU 2.75s WALL ( 463 calls) General routines calbec : 4.20s CPU 4.03s WALL ( 562 calls) fft : 0.28s CPU 0.29s WALL ( 335 calls) ffts : 0.05s CPU 0.06s WALL ( 88 calls) fftw : 45.00s CPU 45.72s WALL ( 149000 calls) interpolate : 0.13s CPU 0.14s WALL ( 88 calls) Parallel routines fft_scatter : 21.91s CPU 22.09s WALL ( 149423 calls) PWSCF : 1m29.35s CPU 1m32.56s WALL This run was terminated on: 4:24:19 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=