Program PWSCF v.5.4.0 starts on 4Aug2017 at 0:32: 6 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 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 117 115 30 8556 8379 1140 Max 118 116 31 8566 8412 1147 Sum 4245 4175 1103 308209 302415 41169 bravais-lattice index = 14 lattice parameter (alat) = 10.9627 a.u. unit-cell volume = 3129.3470 (a.u.)^3 number of atoms/cell = 24 number of atomic types = 3 number of electrons = 192.00 number of Kohn-Sham states= 230 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 324.0000 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)= 10.962678 celldm(2)= 1.369286 celldm(3)= 1.734641 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 1.369286 0.000000 ) a(3) = ( 0.000000 0.000000 1.734641 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 0.730308 -0.000000 ) b(3) = ( 0.000000 0.000000 0.576488 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 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 Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 PseudoPot. # 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 O 6.00 15.99940 O( 1.00) Mn 15.00 54.93800 Mn( 1.00) Cs 9.00 132.90550 Cs( 1.00) 8 Sym. Ops., with inversion, found ( 6 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 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6846428 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8673206 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6846428 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8673206 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.0000000 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.0000000 ) isym = 5 inversion cryst. s( 5) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 5) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 6 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s( 6) = ( 1 0 0 ) f =( -0.5000000 ) ( 0 1 0 ) ( 0.5000000 ) ( 0 0 -1 ) ( -0.5000000 ) cart. s( 6) = ( 1.0000000 0.0000000 -0.0000000 ) f =( -0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.6846428 ) ( 0.0000000 0.0000000 -1.0000000 ) ( -0.8673206 ) isym = 7 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s( 7) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.5000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 7) = ( 1.0000000 -0.0000000 -0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.6846428 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8673206 ) isym = 8 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s( 8) = ( -1 0 0 ) f =( 0.5000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( 0.0000000 ) cart. s( 8) = ( -1.0000000 0.0000000 0.0000000 ) f =( 0.5000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( 0.0000000 ) double point group D_2h (mmm) there are 10 classes and 2 irreducible representations the character table: E -E C2 C2' C2'' i -i s_v s_v' s_v'' -C2 -C2' -C2'' -s_v -s_v' -s_v' G_5+ 2.00 -2.00 0.00 0.00 0.00 2.00 -2.00 0.00 0.00 0.00 G_5- 2.00 -2.00 0.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] C2' -C2' 3 -3 180 deg rotation - cart. axis [0,1,0] C2'' -C2'' 4 -4 180 deg rotation - cart. axis [1,0,0] i 5 inversion -i -5 inversion E s_v -s_v 6 -6 inv. 180 deg rotation - cart. axis [0,0,1] s_v'-s_v' 7 -7 inv. 180 deg rotation - cart. axis [0,1,0] s_v''-s_v' 8 -8 inv. 180 deg rotation - cart. axis [1,0,0] Cartesian axes number of k points= 8 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.1921627), wk = 0.0740741 k( 3) = ( 0.0000000 0.2434359 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.2434359 0.1921627), wk = 0.1481481 k( 5) = ( 0.3333333 -0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 -0.0000000 0.1921627), wk = 0.1481481 k( 7) = ( 0.3333333 0.2434359 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.2434359 0.1921627), wk = 0.2962963 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0370370 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0740741 k( 3) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0740741 k( 4) = ( 0.0000000 0.3333333 0.3333333), wk = 0.1481481 k( 5) = ( 0.3333333 0.0000000 -0.0000000), wk = 0.0740741 k( 6) = ( 0.3333333 0.0000000 0.3333333), wk = 0.1481481 k( 7) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.1481481 k( 8) = ( 0.3333333 0.3333333 0.3333333), wk = 0.2962963 Dense grid: 308209 G-vectors FFT dimensions: ( 64, 90, 120) Smooth grid: 302415 G-vectors FFT dimensions: ( 64, 90, 120) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 7.53 Mb ( 2146, 230) NL pseudopotentials 9.95 Mb ( 1073, 608) Each V/rho on FFT grid 0.35 Mb ( 23040) Each G-vector array 0.07 Mb ( 8557) G-vector shells 0.03 Mb ( 4299) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 30.13 Mb ( 2146, 920) Each subspace H/S matrix 0.81 Mb ( 230, 230) Each matrix 4.27 Mb ( 608, 2, 230) Arrays for rho mixing 2.81 Mb ( 23040, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 191.84514, renormalised to 192.00000 Starting wfc are 248 randomized atomic wfcs total cpu time spent up to now is 10.9 secs per-process dynamical memory: 4.1 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 39.7 secs total energy = -1478.19306982 Ry Harris-Foulkes estimate = -1499.95470265 Ry estimated scf accuracy < 25.94968244 Ry iteration # 2 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 84.0 secs total energy = -1478.99631079 Ry Harris-Foulkes estimate = -1545.48521859 Ry estimated scf accuracy < 218.94193901 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.5 total cpu time spent up to now is 119.7 secs total energy = -1495.13498176 Ry Harris-Foulkes estimate = -1497.82434201 Ry estimated scf accuracy < 16.88932257 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.80E-03, avg # of iterations = 1.0 total cpu time spent up to now is 142.5 secs total energy = -1495.98893899 Ry Harris-Foulkes estimate = -1496.33444569 Ry estimated scf accuracy < 1.64001366 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.54E-04, avg # of iterations = 3.6 total cpu time spent up to now is 172.7 secs total energy = -1496.24239333 Ry Harris-Foulkes estimate = -1496.29630722 Ry estimated scf accuracy < 0.14212353 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.40E-05, avg # of iterations = 2.6 total cpu time spent up to now is 200.0 secs total energy = -1496.24900465 Ry Harris-Foulkes estimate = -1496.27988330 Ry estimated scf accuracy < 0.08172925 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 3.8 total cpu time spent up to now is 229.1 secs total energy = -1496.25931673 Ry Harris-Foulkes estimate = -1496.29126075 Ry estimated scf accuracy < 0.14577611 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.26E-05, avg # of iterations = 1.0 total cpu time spent up to now is 251.8 secs total energy = -1496.26818086 Ry Harris-Foulkes estimate = -1496.27316191 Ry estimated scf accuracy < 0.02736323 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-05, avg # of iterations = 5.0 total cpu time spent up to now is 282.4 secs total energy = -1496.27291131 Ry Harris-Foulkes estimate = -1496.27326516 Ry estimated scf accuracy < 0.00129544 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.75E-07, avg # of iterations = 9.5 total cpu time spent up to now is 324.6 secs total energy = -1496.27317681 Ry Harris-Foulkes estimate = -1496.27323945 Ry estimated scf accuracy < 0.00041347 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.8 total cpu time spent up to now is 350.2 secs total energy = -1496.27319944 Ry Harris-Foulkes estimate = -1496.27321173 Ry estimated scf accuracy < 0.00006397 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.33E-08, avg # of iterations = 4.0 total cpu time spent up to now is 382.4 secs total energy = -1496.27321424 Ry Harris-Foulkes estimate = -1496.27321466 Ry estimated scf accuracy < 0.00000178 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.25E-10, avg # of iterations = 4.1 total cpu time spent up to now is 424.7 secs total energy = -1496.27321521 Ry Harris-Foulkes estimate = -1496.27321527 Ry estimated scf accuracy < 0.00000034 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.79E-10, avg # of iterations = 1.8 total cpu time spent up to now is 448.1 secs total energy = -1496.27321523 Ry Harris-Foulkes estimate = -1496.27321524 Ry estimated scf accuracy < 0.00000002 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.28E-11, avg # of iterations = 4.9 total cpu time spent up to now is 489.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 37839 PWs) bands (ev): -77.5713 -77.5713 -77.5698 -77.5698 -77.5685 -77.5685 -77.5667 -77.5667 -47.3849 -47.3849 -47.3848 -47.3848 -47.3848 -47.3848 -47.3847 -47.3847 -46.1914 -46.1914 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1757 -46.1757 -46.1757 -46.1757 -46.1755 -46.1755 -46.1755 -46.1755 -14.9294 -14.9294 -14.6318 -14.6318 -14.5887 -14.5887 -14.5585 -14.5585 -14.3628 -14.3628 -14.2984 -14.2984 -14.2888 -14.2888 -14.0393 -14.0393 -13.8691 -13.8691 -13.8350 -13.8350 -13.8295 -13.8295 -13.8104 -13.8104 -13.8062 -13.8062 -13.8017 -13.8017 -13.7829 -13.7829 -13.7771 -13.7771 -13.7733 -13.7733 -13.7310 -13.7310 -13.7281 -13.7281 -13.7031 -13.7031 -3.5500 -3.5500 -3.5320 -3.5320 -3.4050 -3.4050 -3.3588 -3.3588 -2.6283 -2.6283 -2.5463 -2.5463 -2.4259 -2.4259 -2.4158 -2.4158 -2.2946 -2.2946 -2.1821 -2.1821 -2.1458 -2.1458 -2.0985 -2.0985 -1.8852 -1.8852 -1.7642 -1.7642 -1.7285 -1.7285 -1.6419 -1.6419 -1.6122 -1.6122 -1.6105 -1.6105 -1.5652 -1.5652 -1.5381 -1.5381 -1.4901 -1.4901 -1.4831 -1.4831 -1.4398 -1.4398 -1.4006 -1.4006 -1.3274 -1.3274 -1.2935 -1.2935 -1.2407 -1.2407 -1.1566 -1.1566 -1.0458 -1.0458 -1.0114 -1.0114 -0.9609 -0.9609 -0.9145 -0.9145 -0.1412 -0.1412 0.0200 0.0200 0.0392 0.0392 0.1703 0.1703 0.4242 0.4242 0.4648 0.4648 0.6043 0.6043 0.6047 0.6047 0.6404 0.6404 0.7504 0.7504 0.8653 0.8653 0.9269 0.9269 1.0354 1.0354 1.0830 1.0830 1.1114 1.1114 1.1667 1.1667 1.8115 1.8115 1.9863 1.9863 1.9989 1.9989 2.0292 2.0292 2.0760 2.0760 2.0890 2.0890 2.1272 2.1272 2.1818 2.1818 2.2233 2.2233 2.2358 2.2358 2.2437 2.2437 2.2562 2.2562 4.6297 4.6297 4.7477 4.7477 4.7611 4.7611 4.7716 4.7716 4.8119 4.8119 4.8552 4.8552 4.8856 4.8856 4.9735 4.9735 6.4584 6.4584 6.5274 6.5274 6.5605 6.5605 6.6317 6.6317 6.6859 6.6859 6.7051 6.7051 6.7633 6.7633 6.7700 6.7700 6.7751 6.7751 6.8078 6.8078 6.8169 6.8169 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.0000 0.0000 0.1922 ( 37856 PWs) bands (ev): -77.5708 -77.5708 -77.5700 -77.5700 -77.5688 -77.5688 -77.5677 -77.5677 -47.3849 -47.3849 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -46.1914 -46.1914 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1757 -46.1757 -46.1757 -46.1757 -46.1755 -46.1755 -46.1755 -46.1755 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0.7739 0.7739 0.8726 0.8726 0.9191 0.9191 1.0146 1.0146 1.0374 1.0374 1.0754 1.0754 1.1315 1.1315 1.8733 1.8733 2.0024 2.0024 2.0041 2.0041 2.0448 2.0448 2.0751 2.0751 2.0971 2.0971 2.1222 2.1222 2.1541 2.1541 2.1999 2.1999 2.2074 2.2074 2.2405 2.2405 2.2510 2.2510 4.6914 4.6914 4.7535 4.7535 4.7638 4.7638 4.7731 4.7731 4.7961 4.7961 4.8150 4.8150 4.9118 4.9118 4.9554 4.9554 6.4737 6.4737 6.5275 6.5275 6.5727 6.5727 6.6104 6.6104 6.6538 6.6538 6.7173 6.7173 6.7450 6.7450 6.7607 6.7607 6.7645 6.7645 6.7956 6.7956 6.8280 6.8280 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 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6.7587 6.7605 6.7605 6.8350 6.8350 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 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0.7293 0.7293 0.8241 0.8241 0.8377 0.8377 0.9375 0.9375 0.9507 0.9507 0.9948 0.9948 1.0205 1.0205 1.0348 1.0348 1.8296 1.8296 1.9018 1.9018 2.0282 2.0282 2.0610 2.0610 2.0637 2.0637 2.1152 2.1152 2.1705 2.1705 2.1937 2.1937 2.1992 2.1992 2.2044 2.2044 2.2806 2.2806 2.2810 2.2810 4.7146 4.7146 4.7228 4.7228 4.7284 4.7284 4.7553 4.7553 4.8095 4.8095 4.8272 4.8272 4.9824 4.9824 4.9953 4.9953 6.4609 6.4609 6.5072 6.5072 6.5489 6.5489 6.5771 6.5771 6.6807 6.6807 6.6940 6.6940 6.7441 6.7441 6.7507 6.7507 6.7565 6.7565 6.7603 6.7603 6.8410 6.8410 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 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6.7307 6.7307 6.7334 6.7334 6.8026 6.8026 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 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0.7851 0.8236 0.8236 0.8588 0.8588 0.8948 0.8948 0.9379 0.9379 0.9820 0.9820 1.0126 1.0126 1.0496 1.0496 1.9158 1.9158 1.9360 1.9360 1.9537 1.9537 1.9669 1.9669 2.0222 2.0222 2.0414 2.0414 2.0706 2.0706 2.0752 2.0752 2.1784 2.1784 2.1970 2.1970 2.2395 2.2395 2.2722 2.2722 4.7301 4.7301 4.7518 4.7518 4.8206 4.8206 4.8326 4.8326 4.8437 4.8437 4.8793 4.8793 4.9042 4.9042 4.9291 4.9291 6.4898 6.4898 6.4968 6.4968 6.5077 6.5077 6.5432 6.5432 6.6127 6.6127 6.6238 6.6238 6.6564 6.6564 6.6745 6.6745 6.7288 6.7288 6.7774 6.7774 6.7858 6.7858 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.2434-0.0000 ( 37769 PWs) bands (ev): -77.5691 -77.5691 -77.5684 -77.5684 -77.5679 -77.5679 -77.5673 -77.5673 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1756 -46.1756 -46.1756 -46.1756 -46.1755 -46.1755 -46.1755 -46.1755 -14.7561 -14.7561 -14.6360 -14.6360 -14.5698 -14.5698 -14.5503 -14.5503 -14.3733 -14.3733 -14.3267 -14.3267 -14.3208 -14.3208 -14.2537 -14.2537 -13.8696 -13.8696 -13.8630 -13.8630 -13.8210 -13.8210 -13.8043 -13.8043 -13.7935 -13.7935 -13.7852 -13.7852 -13.7664 -13.7664 -13.7553 -13.7553 -13.7419 -13.7419 -13.7355 -13.7355 -13.7256 -13.7256 -13.7178 -13.7178 -3.5203 -3.5203 -3.4889 -3.4889 -3.4545 -3.4545 -3.4213 -3.4213 -2.5905 -2.5905 -2.5149 -2.5149 -2.4831 -2.4831 -2.3978 -2.3978 -2.3399 -2.3399 -2.2946 -2.2946 -2.2153 -2.2153 -2.1805 -2.1805 -1.8074 -1.8074 -1.7888 -1.7888 -1.6967 -1.6967 -1.6764 -1.6764 -1.6268 -1.6268 -1.6198 -1.6198 -1.5625 -1.5625 -1.5486 -1.5486 -1.5278 -1.5278 -1.5068 -1.5068 -1.4633 -1.4633 -1.4235 -1.4235 -1.2854 -1.2854 -1.2172 -1.2172 -1.1835 -1.1835 -1.1055 -1.1055 -1.0741 -1.0741 -1.0197 -1.0197 -0.9924 -0.9924 -0.9507 -0.9507 0.0985 0.0985 0.1443 0.1443 0.2377 0.2377 0.2553 0.2553 0.4997 0.4997 0.5431 0.5431 0.5818 0.5818 0.7138 0.7138 0.7738 0.7738 0.8137 0.8137 0.8615 0.8615 0.9139 0.9139 0.9551 0.9551 0.9838 0.9838 1.0611 1.0611 1.1125 1.1125 1.9064 1.9064 1.9196 1.9196 1.9805 1.9805 1.9888 1.9888 2.0520 2.0520 2.0621 2.0621 2.0832 2.0832 2.1193 2.1193 2.1296 2.1296 2.1998 2.1998 2.2140 2.2140 2.2671 2.2671 4.6962 4.6962 4.7260 4.7260 4.8455 4.8455 4.8619 4.8619 4.8674 4.8674 4.8728 4.8728 4.9469 4.9469 4.9588 4.9588 6.4698 6.4698 6.4773 6.4773 6.5192 6.5192 6.5525 6.5525 6.5956 6.5956 6.6294 6.6294 6.6529 6.6529 6.6712 6.6712 6.7301 6.7301 6.7409 6.7409 6.7675 6.7675 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 k = 0.3333 0.2434 0.1922 ( 37810 PWs) bands (ev): -77.5692 -77.5692 -77.5687 -77.5687 -77.5684 -77.5684 -77.5684 -77.5684 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -47.3848 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1913 -46.1756 -46.1756 -46.1756 -46.1756 -46.1755 -46.1755 -46.1755 -46.1755 -14.7237 -14.7237 -14.6464 -14.6464 -14.6040 -14.6040 -14.5652 -14.5652 -14.3531 -14.3531 -14.3422 -14.3422 -14.2921 -14.2921 -14.2621 -14.2621 -13.8545 -13.8545 -13.8427 -13.8427 -13.8209 -13.8209 -13.8083 -13.8083 -13.7966 -13.7966 -13.7879 -13.7879 -13.7793 -13.7793 -13.7652 -13.7652 -13.7388 -13.7388 -13.7342 -13.7342 -13.7269 -13.7269 -13.7225 -13.7225 -3.5078 -3.5078 -3.4825 -3.4825 -3.4541 -3.4541 -3.4338 -3.4338 -2.5415 -2.5415 -2.4913 -2.4913 -2.4611 -2.4611 -2.4057 -2.4057 -2.3664 -2.3664 -2.3070 -2.3070 -2.2884 -2.2884 -2.2437 -2.2437 -1.8042 -1.8042 -1.7642 -1.7642 -1.6993 -1.6993 -1.6584 -1.6584 -1.6261 -1.6261 -1.6080 -1.6080 -1.5767 -1.5767 -1.5467 -1.5467 -1.5032 -1.5032 -1.4889 -1.4889 -1.4529 -1.4529 -1.4283 -1.4283 -1.2739 -1.2739 -1.2302 -1.2302 -1.1897 -1.1897 -1.1206 -1.1206 -1.0556 -1.0556 -1.0321 -1.0321 -0.9941 -0.9941 -0.9778 -0.9778 0.1263 0.1263 0.1635 0.1635 0.1900 0.1900 0.2181 0.2181 0.5262 0.5262 0.6002 0.6002 0.6908 0.6908 0.7382 0.7382 0.7798 0.7798 0.8184 0.8184 0.8695 0.8695 0.8924 0.8924 0.9276 0.9276 0.9627 0.9627 1.0238 1.0238 1.0437 1.0437 1.9222 1.9222 1.9499 1.9499 1.9726 1.9726 2.0087 2.0087 2.0224 2.0224 2.0497 2.0497 2.0815 2.0815 2.1106 2.1106 2.1394 2.1394 2.1780 2.1780 2.2248 2.2248 2.2559 2.2559 4.7144 4.7144 4.7402 4.7402 4.8263 4.8263 4.8393 4.8393 4.8765 4.8765 4.8993 4.8993 4.9234 4.9234 4.9413 4.9413 6.4516 6.4516 6.4655 6.4655 6.5458 6.5458 6.5599 6.5599 6.6200 6.6200 6.6315 6.6315 6.6516 6.6516 6.6588 6.6588 6.7220 6.7220 6.7388 6.7388 6.7666 6.7666 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 1.0000 1.0000 1.0000 1.0000 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 0.0000 0.0000 the Fermi energy is 4.2287 ev ! total energy = -1496.27321524 Ry Harris-Foulkes estimate = -1496.27321525 Ry estimated scf accuracy < 8.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -1245.03417469 Ry hartree contribution = 684.05399273 Ry xc contribution = -233.13787911 Ry ewald contribution = -702.15515418 Ry smearing contrib. (-TS) = -0.00000000 Ry convergence has been achieved in 15 iterations Writing output data file CsMnO4.save init_run : 14.54s CPU 10.19s WALL ( 1 calls) electrons : 653.31s CPU 479.07s WALL ( 1 calls) Called by init_run: wfcinit : 12.12s CPU 8.48s WALL ( 1 calls) potinit : 0.37s CPU 0.27s WALL ( 1 calls) Called by electrons: c_bands : 507.52s CPU 400.19s WALL ( 15 calls) sum_band : 128.70s CPU 66.91s WALL ( 15 calls) v_of_rho : 0.56s CPU 0.29s WALL ( 16 calls) v_h : 0.03s CPU 0.02s WALL ( 16 calls) v_xc : 0.53s CPU 0.27s WALL ( 16 calls) newd : 16.54s CPU 11.78s WALL ( 16 calls) mix_rho : 0.75s CPU 0.39s WALL ( 15 calls) Called by c_bands: init_us_2 : 3.57s CPU 1.89s WALL ( 248 calls) cegterg : 455.94s CPU 373.50s WALL ( 120 calls) Called by sum_band: sum_band:bec : 1.60s CPU 1.00s WALL ( 120 calls) addusdens : 1.14s CPU 0.73s WALL ( 15 calls) Called by *egterg: h_psi : 291.94s CPU 207.92s WALL ( 572 calls) s_psi : 26.72s CPU 26.67s WALL ( 572 calls) g_psi : 1.00s CPU 0.97s WALL ( 444 calls) cdiaghg : 62.30s CPU 63.30s WALL ( 564 calls) cegterg:over : 28.01s CPU 28.01s WALL ( 444 calls) cegterg:upda : 26.08s CPU 27.10s WALL ( 444 calls) cegterg:last : 9.64s CPU 9.72s WALL ( 120 calls) cdiaghg:chol : 4.15s CPU 4.30s WALL ( 564 calls) cdiaghg:inve : 3.23s CPU 3.27s WALL ( 564 calls) cdiaghg:para : 6.18s CPU 6.30s WALL ( 1128 calls) Called by h_psi: h_psi:vloc : 224.30s CPU 140.37s WALL ( 572 calls) h_psi:vnl : 65.71s CPU 65.77s WALL ( 572 calls) add_vuspsi : 34.32s CPU 34.33s WALL ( 572 calls) General routines calbec : 67.05s CPU 49.82s WALL ( 692 calls) fft : 1.26s CPU 0.68s WALL ( 480 calls) ffts : 0.34s CPU 0.14s WALL ( 124 calls) fftw : 293.10s CPU 171.47s WALL ( 345188 calls) interpolate : 0.54s CPU 0.28s WALL ( 124 calls) Parallel routines fft_scatter : 75.74s CPU 57.50s WALL ( 345792 calls) PWSCF : 11m17.80s CPU 8m25.78s WALL This run was terminated on: 0:40:31 4Aug2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=