Program PWSCF v.5.3.0 (svn rev. 11974) starts on 1Feb2017 at 7:32:16 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 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 64 64 17 2436 2422 339 Max 65 65 18 2439 2436 344 Sum 4615 4615 1237 175491 174831 24473 bravais-lattice index = 14 lattice parameter (alat) = 14.4413 a.u. unit-cell volume = 1808.2279 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 120.00 number of Kohn-Sham states= 144 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 321.0000 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)= 14.441286 celldm(2)= 1.000000 celldm(3)= 0.693274 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 0.693274 ) 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 1.442431 ) PseudoPot. # 1 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. # 2 for Sr read from file: /users/gautes/Pseudo/Sr.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 971034ad0a3914f6282d12395b0824f8 Pseudo is Ultrasoft + core correction, Zval = 10.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1221 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 N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd 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 1085 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 atomic species valence mass pseudopotential Mn 15.00 54.93800 Mn( 1.00) Sr 10.00 87.62000 Sr( 1.00) N 5.00 14.00670 N( 1.00) 12 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 =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3466370 ) isym = 3 60 deg rotation - cryst. axis [0,0,1] cryst. s( 3) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 3) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3466370 ) isym = 4 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 4) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 4) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.3466370 ) isym = 5 120 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 0 1 0 ) ( -1 -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 = 6 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( -1 -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 [0,0,1] cryst. s( 8) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 8) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466370 ) isym = 9 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s( 9) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466370 ) isym = 10 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(10) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.3466370 ) isym = 11 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(11) = ( 0 -1 0 ) ( 1 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. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(12) = ( 1 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 C_6h (6/m) there are 24 classes and 12 irreducible representations the character table: E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8- 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10- 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12- 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_8+ 1.00 -1.00 0.87 -0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 0.87 -0.87 G_9+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_10+ 1.00 -1.00 -0.87 0.87 0.50 -0.50 0.00 0.00 0.50 -0.50 -0.87 0.87 G_11+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_12+ 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 0.00 0.00 G_7- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_8- -1.00 1.00 -0.87 0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 -0.87 0.87 G_9- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_10- -1.00 1.00 0.87 -0.87 -0.50 0.50 0.00 0.00 -0.50 0.50 0.87 -0.87 G_11- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 G_12- -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 0.00 0.00 imaginary part E -E C6 -C6 C3 -C3 C2 -C2 C3^2 -C3^2 C6^5 -C6^5 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11- 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 i -i S3^5 -S3^5 S6^5 -S6^5 s_h -s_h S6 -S6 S3 -S3 G_7+ 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_8+ 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_9+ 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_10+ 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_11+ 0.00 0.00 1.00 -1.00 0.00 0.00 -1.00 1.00 0.00 0.00 -1.00 1.00 G_12+ 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_7- 0.00 0.00 -0.50 0.50 -0.87 0.87 -1.00 1.00 0.87 -0.87 0.50 -0.50 G_8- 0.00 0.00 0.50 -0.50 0.87 -0.87 1.00 -1.00 -0.87 0.87 -0.50 0.50 G_9- 0.00 0.00 0.50 -0.50 -0.87 0.87 1.00 -1.00 0.87 -0.87 -0.50 0.50 G_10- 0.00 0.00 -0.50 0.50 0.87 -0.87 -1.00 1.00 -0.87 0.87 0.50 -0.50 G_11- 0.00 0.00 -1.00 1.00 0.00 0.00 1.00 -1.00 0.00 0.00 1.00 -1.00 G_12- 0.00 0.00 1.00 -1.00 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 C6 3 60 deg rotation - cryst. axis [0,0,1] -C6 -3 60 deg rotation - cryst. axis [0,0,1] E C3 5 120 deg rotation - cryst. axis [0,0,1] -C3 -5 120 deg rotation - cryst. axis [0,0,1] E C2 2 180 deg rotation - cart. axis [0,0,1] -C2 -2 180 deg rotation - cart. axis [0,0,1] E C3^2 6 120 deg rotation - cryst. axis [0,0,-1] -C3^2 -6 120 deg rotation - cryst. axis [0,0,-1] E C6^5 4 60 deg rotation - cryst. axis [0,0,-1] -C6^5 -4 60 deg rotation - cryst. axis [0,0,-1] E i 7 inversion -i -7 inversion E S3^5 9 inv. 60 deg rotation - cryst. axis [0,0,1] -S3^5 -9 inv. 60 deg rotation - cryst. axis [0,0,1] E S6^5 11 inv. 120 deg rotation - cryst. axis [0,0,1] -S6^5 -11 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h 8 inv. 180 deg rotation - cart. axis [0,0,1] -s_h -8 inv. 180 deg rotation - cart. axis [0,0,1] E S6 12 inv. 120 deg rotation - cryst. axis [0,0,-1] -S6 -12 inv. 120 deg rotation - cryst. axis [0,0,-1] E S3 10 inv. 60 deg rotation - cryst. axis [0,0,-1] -S3 -10 inv. 60 deg rotation - cryst. axis [0,0,-1] E Cartesian axes number of k points= 12 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2884862), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5769724), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2884862), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5769724), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2884862), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5769724), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2884862), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5769724), wk = 0.1500000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0125000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0250000 k( 4) = ( 0.0000000 0.2500000 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2500000 0.2000000), wk = 0.1500000 k( 6) = ( 0.0000000 0.2500000 0.4000000), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0750000 k( 10) = ( 0.2500000 0.2500000 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.2500000 0.2000000), wk = 0.1500000 k( 12) = ( 0.2500000 0.2500000 0.4000000), wk = 0.1500000 Dense grid: 175491 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 174831 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 630, 144) NL pseudopotentials 1.71 Mb ( 315, 356) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2438) G-vector shells 0.01 Mb ( 1218) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.54 Mb ( 630, 576) Each subspace H/S matrix 0.14 Mb ( 96, 96) Each matrix 1.56 Mb ( 356, 2, 144) Arrays for rho mixing 0.99 Mb ( 8100, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 119.95332, renormalised to 120.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 8.9 secs per-process dynamical memory: 71.6 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.9 total cpu time spent up to now is 34.6 secs total energy = -949.87907374 Ry Harris-Foulkes estimate = -955.93059656 Ry estimated scf accuracy < 7.54086605 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 3.7 total cpu time spent up to now is 57.6 secs total energy = -947.24060292 Ry Harris-Foulkes estimate = -965.88789551 Ry estimated scf accuracy < 63.40172994 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 3.1 total cpu time spent up to now is 79.4 secs total energy = -953.22797482 Ry Harris-Foulkes estimate = -955.69497982 Ry estimated scf accuracy < 12.18735284 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.28E-03, avg # of iterations = 2.9 total cpu time spent up to now is 102.1 secs total energy = -954.46534314 Ry Harris-Foulkes estimate = -954.52887883 Ry estimated scf accuracy < 0.86163767 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.18E-04, avg # of iterations = 3.6 total cpu time spent up to now is 120.5 secs total energy = -954.43414167 Ry Harris-Foulkes estimate = -954.51113612 Ry estimated scf accuracy < 0.40361590 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.36E-04, avg # of iterations = 1.9 total cpu time spent up to now is 135.6 secs total energy = -954.46872490 Ry Harris-Foulkes estimate = -954.48309399 Ry estimated scf accuracy < 0.08465664 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.05E-05, avg # of iterations = 4.4 total cpu time spent up to now is 153.7 secs total energy = -954.47682608 Ry Harris-Foulkes estimate = -954.47867905 Ry estimated scf accuracy < 0.01165565 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.71E-06, avg # of iterations = 6.2 total cpu time spent up to now is 174.0 secs total energy = -954.47792865 Ry Harris-Foulkes estimate = -954.47804837 Ry estimated scf accuracy < 0.00073665 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.14E-07, avg # of iterations = 6.5 total cpu time spent up to now is 195.7 secs total energy = -954.47802258 Ry Harris-Foulkes estimate = -954.47802770 Ry estimated scf accuracy < 0.00002758 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.30E-08, avg # of iterations = 3.1 total cpu time spent up to now is 213.9 secs total energy = -954.47802747 Ry Harris-Foulkes estimate = -954.47802877 Ry estimated scf accuracy < 0.00000726 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 228.9 secs total energy = -954.47802822 Ry Harris-Foulkes estimate = -954.47802828 Ry estimated scf accuracy < 0.00000057 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.75E-10, avg # of iterations = 2.8 total cpu time spent up to now is 245.5 secs total energy = -954.47802827 Ry Harris-Foulkes estimate = -954.47802828 Ry estimated scf accuracy < 0.00000002 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.34E-11, avg # of iterations = 3.2 total cpu time spent up to now is 264.4 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 21887 PWs) bands (ev): -69.9612 -69.9612 -69.9601 -69.9601 -39.8362 -39.8362 -39.8361 -39.8361 -38.8066 -38.8066 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.5211 -25.5211 -25.4624 -25.4624 -25.4624 -25.4624 -25.4304 -25.4304 -25.4304 -25.4304 -25.4230 -25.4230 -8.4752 -8.4752 -8.4655 -8.4655 -8.4638 -8.4638 -8.4510 -8.4510 -8.3955 -8.3955 -8.1582 -8.1582 -7.5386 -7.5386 -7.4612 -7.4612 -7.4105 -7.4105 -7.3650 -7.3650 -7.3573 -7.3573 -7.3518 -7.3518 -7.2865 -7.2865 -7.1932 -7.1932 -7.1579 -7.1579 -7.0936 -7.0936 -7.0298 -7.0298 -6.9796 -6.9796 -4.6372 -4.6372 -4.4429 -4.4429 -3.7940 -3.7940 -3.7844 -3.7844 -3.7764 -3.7764 -3.7316 -3.7316 5.1291 5.1291 5.1468 5.1468 5.2887 5.2887 5.3225 5.3225 5.4446 5.4446 5.4494 5.4494 5.8956 5.8956 5.9070 5.9070 6.2472 6.2472 6.2623 6.2623 6.3048 6.3048 6.3189 6.3189 6.3925 6.3925 6.4103 6.4103 6.5584 6.5584 6.9836 6.9836 7.4232 7.4232 7.7615 7.7615 7.9157 7.9157 8.0351 8.0351 9.5126 9.5126 10.1867 10.1867 10.2092 10.2092 10.2201 10.2201 10.2486 10.2486 10.6886 10.6886 10.7224 10.7224 10.7599 10.7599 11.2263 11.2263 11.2590 11.2590 11.5383 11.5383 12.3169 12.3169 12.3277 12.3277 12.4519 12.4519 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2885 ( 21875 PWs) bands (ev): -69.9611 -69.9611 -69.9599 -69.9599 -39.8362 -39.8362 -39.8361 -39.8361 -38.8066 -38.8066 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.5116 -25.5116 -25.4592 -25.4592 -25.4591 -25.4591 -25.4333 -25.4333 -25.4333 -25.4333 -25.4322 -25.4322 -8.5149 -8.5149 -8.4970 -8.4970 -8.4789 -8.4789 -8.4541 -8.4541 -8.4186 -8.4186 -8.2084 -8.2084 -7.6221 -7.6221 -7.5486 -7.5486 -7.4698 -7.4698 -7.3410 -7.3410 -7.2991 -7.2991 -7.2919 -7.2919 -7.2893 -7.2893 -7.1575 -7.1575 -7.1420 -7.1420 -7.1145 -7.1145 -7.0222 -7.0222 -7.0207 -7.0207 -4.4715 -4.4715 -4.3458 -4.3458 -3.6973 -3.6973 -3.6840 -3.6840 -3.6730 -3.6730 -3.6469 -3.6469 5.1211 5.1211 5.1397 5.1397 5.2649 5.2649 5.2913 5.2913 5.3864 5.3864 5.4616 5.4616 5.6615 5.6615 5.6667 5.6667 6.0242 6.0242 6.0372 6.0372 6.3395 6.3395 6.3577 6.3577 6.3701 6.3701 6.4776 6.4776 6.4963 6.4963 6.7261 6.7261 7.4157 7.4157 7.7073 7.7073 7.9957 7.9957 8.1527 8.1527 9.6241 9.6241 9.9700 9.9700 9.9933 9.9933 10.0345 10.0345 10.0607 10.0607 10.6951 10.6951 10.7258 10.7258 10.7801 10.7801 11.1296 11.1296 11.1616 11.1616 11.3703 11.3703 11.7912 11.7912 12.7053 12.7059 12.7148 12.7626 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5770 ( 21910 PWs) bands (ev): -69.9620 -69.9620 -69.9608 -69.9608 -39.8361 -39.8361 -39.8361 -39.8361 -38.8066 -38.8066 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.4868 -25.4868 -25.4565 -25.4565 -25.4508 -25.4508 -25.4508 -25.4508 -25.4410 -25.4410 -25.4409 -25.4409 -8.5687 -8.5687 -8.5484 -8.5484 -8.5061 -8.5061 -8.4728 -8.4728 -8.4219 -8.4219 -8.3250 -8.3250 -7.6781 -7.6781 -7.6544 -7.6544 -7.4439 -7.4439 -7.3656 -7.3656 -7.3253 -7.3253 -7.3090 -7.3090 -7.2455 -7.2455 -7.1986 -7.1986 -7.1088 -7.1088 -7.0477 -7.0477 -7.0454 -7.0454 -7.0126 -7.0126 -4.2200 -4.2200 -4.1886 -4.1886 -3.5336 -3.5336 -3.5236 -3.5236 -3.5063 -3.5063 -3.5029 -3.5029 5.1119 5.1119 5.1288 5.1288 5.1734 5.1734 5.1836 5.1836 5.3489 5.3489 5.4638 5.4638 5.4893 5.4893 5.4976 5.4976 5.6690 5.6690 5.6718 5.6718 6.0472 6.0472 6.2581 6.2581 6.3904 6.3904 6.4082 6.4082 6.4679 6.4679 6.4858 6.4858 7.4381 7.4381 7.5510 7.5510 8.1819 8.1819 8.2753 8.2753 9.7320 9.7320 9.7569 9.7569 9.7695 9.7695 9.7953 9.7953 9.9659 9.9659 10.7172 10.7172 10.7451 10.7451 10.7752 10.7752 10.9148 10.9148 10.9160 10.9160 10.9462 10.9462 11.0998 11.0998 13.5390 13.5392 13.5461 13.5467 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 0.9990 0.9990 0.9938 0.9938 0.9844 0.9844 0.9047 0.9047 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21822 PWs) bands (ev): -69.9596 -69.9596 -69.9589 -69.9589 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.5135 -25.5135 -25.4720 -25.4720 -25.4654 -25.4654 -25.4364 -25.4364 -25.4272 -25.4272 -25.4154 -25.4154 -8.4937 -8.4937 -8.4717 -8.4717 -8.4524 -8.4524 -8.4308 -8.4308 -8.3724 -8.3724 -8.1982 -8.1982 -7.5240 -7.5240 -7.4497 -7.4497 -7.4162 -7.4162 -7.3735 -7.3735 -7.3560 -7.3560 -7.3259 -7.3259 -7.3048 -7.3048 -7.2192 -7.2192 -7.1249 -7.1249 -7.1060 -7.1060 -7.0585 -7.0585 -6.9966 -6.9966 -4.4945 -4.4945 -4.3423 -4.3423 -3.8630 -3.8630 -3.8334 -3.8334 -3.8091 -3.8091 -3.7712 -3.7712 4.8958 4.8958 5.0061 5.0061 5.0344 5.0344 5.2348 5.2348 5.4529 5.4529 5.5023 5.5023 5.9216 5.9216 5.9490 5.9490 6.1991 6.1991 6.2531 6.2531 6.3809 6.3809 6.5223 6.5223 6.6016 6.6016 6.6133 6.6133 6.8105 6.8105 6.9143 6.9143 7.3816 7.3816 7.6210 7.6210 7.9376 7.9376 7.9797 7.9797 9.3184 9.3184 10.0870 10.0870 10.1054 10.1054 10.2565 10.2565 10.2956 10.2956 10.9150 10.9150 11.0536 11.0536 11.2062 11.2062 11.2450 11.2450 11.4077 11.4077 11.4874 11.4874 12.1890 12.1890 12.3955 12.3955 12.5785 12.5785 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2885 ( 21852 PWs) bands (ev): -69.9607 -69.9607 -69.9592 -69.9592 -39.8361 -39.8361 -39.8361 -39.8361 -38.8066 -38.8066 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.5047 -25.5047 -25.4677 -25.4677 -25.4616 -25.4616 -25.4409 -25.4409 -25.4307 -25.4307 -25.4229 -25.4229 -8.5145 -8.5145 -8.5039 -8.5039 -8.4764 -8.4764 -8.4430 -8.4430 -8.4040 -8.4040 -8.2468 -8.2468 -7.5939 -7.5939 -7.5215 -7.5215 -7.4695 -7.4695 -7.3746 -7.3746 -7.3404 -7.3404 -7.2920 -7.2920 -7.2532 -7.2532 -7.1877 -7.1877 -7.1497 -7.1497 -7.1036 -7.1036 -7.0441 -7.0441 -7.0009 -7.0009 -4.3485 -4.3485 -4.2491 -4.2491 -3.7564 -3.7564 -3.7288 -3.7288 -3.7121 -3.7121 -3.6830 -3.6830 4.8782 4.8782 4.9685 4.9685 5.0136 5.0136 5.2101 5.2101 5.4538 5.4538 5.4776 5.4776 5.7205 5.7205 5.7622 5.7622 6.0220 6.0220 6.0724 6.0724 6.2915 6.2915 6.4974 6.4974 6.5109 6.5109 6.6179 6.6179 6.7144 6.7144 6.8307 6.8307 7.3556 7.3556 7.5794 7.5794 8.0155 8.0155 8.0970 8.0970 9.4039 9.4039 9.9039 9.9039 9.9466 9.9466 10.0666 10.0666 10.1038 10.1038 10.7535 10.7535 10.8888 10.8888 11.0084 11.0084 11.2329 11.2329 11.3919 11.3919 11.5161 11.5161 12.1224 12.1224 12.3929 12.3929 12.6807 12.6807 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 0.0032 0.0032 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5770 ( 21855 PWs) bands (ev): -69.9603 -69.9603 -69.9600 -69.9600 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.4825 -25.4825 -25.4599 -25.4599 -25.4528 -25.4528 -25.4519 -25.4519 -25.4401 -25.4401 -25.4397 -25.4397 -8.5629 -8.5629 -8.5422 -8.5422 -8.5065 -8.5065 -8.4711 -8.4711 -8.4327 -8.4327 -8.3516 -8.3516 -7.6388 -7.6388 -7.6134 -7.6134 -7.4590 -7.4590 -7.4089 -7.4089 -7.3632 -7.3632 -7.3184 -7.3184 -7.2235 -7.2235 -7.1980 -7.1980 -7.1130 -7.1130 -7.0630 -7.0630 -7.0255 -7.0255 -7.0023 -7.0023 -4.1225 -4.1225 -4.0972 -4.0972 -3.5835 -3.5835 -3.5661 -3.5661 -3.5469 -3.5469 -3.5317 -3.5317 4.8541 4.8541 4.8922 4.8922 5.0131 5.0131 5.1063 5.1063 5.4578 5.4578 5.4750 5.4750 5.5407 5.5407 5.5794 5.5794 5.6953 5.6953 5.7475 5.7475 5.9916 5.9916 6.1483 6.1483 6.5247 6.5247 6.5991 6.5991 6.6646 6.6646 6.7482 6.7482 7.3326 7.3326 7.4252 7.4252 8.2001 8.2001 8.2564 8.2564 9.5590 9.5590 9.6871 9.6871 9.7589 9.7589 9.8260 9.8260 9.9563 9.9563 10.3310 10.3310 10.6324 10.6324 10.6792 10.6792 11.2388 11.2388 11.3034 11.3034 11.5002 11.5002 11.7319 11.7319 13.2494 13.2495 13.4465 13.4465 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 0.9928 0.9928 0.4985 0.4985 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21852 PWs) bands (ev): -69.9604 -69.9604 -69.9594 -69.9594 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.4965 -25.4965 -25.4911 -25.4911 -25.4679 -25.4679 -25.4384 -25.4384 -25.4243 -25.4243 -25.4114 -25.4114 -8.5040 -8.5040 -8.4754 -8.4754 -8.4475 -8.4475 -8.4181 -8.4181 -8.3026 -8.3026 -8.2820 -8.2820 -7.5076 -7.5076 -7.4443 -7.4443 -7.4146 -7.4146 -7.4012 -7.4012 -7.3394 -7.3394 -7.2958 -7.2958 -7.2816 -7.2816 -7.2431 -7.2431 -7.2066 -7.2066 -7.0892 -7.0892 -7.0452 -7.0452 -7.0143 -7.0143 -4.2589 -4.2589 -4.2288 -4.2288 -3.9962 -3.9962 -3.9335 -3.9335 -3.8445 -3.8445 -3.8027 -3.8027 4.7535 4.7535 4.8522 4.8522 4.9298 4.9298 5.1221 5.1221 5.4529 5.4529 5.5039 5.5039 5.9454 5.9454 6.0423 6.0423 6.0967 6.0967 6.2456 6.2456 6.4869 6.4869 6.6153 6.6153 6.6912 6.6912 6.7999 6.7999 6.8230 6.8230 7.1163 7.1163 7.3906 7.3906 7.4503 7.4503 7.9466 7.9466 7.9804 7.9804 9.1913 9.1913 10.0203 10.0203 10.0294 10.0294 10.2501 10.2501 10.3160 10.3160 11.0654 11.0654 11.2750 11.2750 11.3684 11.3684 11.4687 11.4687 11.6795 11.6795 11.8616 11.8616 11.8767 11.8767 12.2102 12.2102 12.4783 12.4783 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2885 ( 21834 PWs) bands (ev): -69.9596 -69.9596 -69.9595 -69.9595 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.4886 -25.4886 -25.4859 -25.4859 -25.4638 -25.4638 -25.4427 -25.4427 -25.4285 -25.4285 -25.4192 -25.4192 -8.5209 -8.5209 -8.5014 -8.5014 -8.4746 -8.4746 -8.4362 -8.4362 -8.3575 -8.3575 -8.3147 -8.3147 -7.5594 -7.5594 -7.4800 -7.4800 -7.4662 -7.4662 -7.4336 -7.4336 -7.3417 -7.3417 -7.2963 -7.2963 -7.2479 -7.2479 -7.2191 -7.2191 -7.1812 -7.1812 -7.0730 -7.0730 -7.0380 -7.0380 -7.0053 -7.0053 -4.1536 -4.1536 -4.1291 -4.1291 -3.8735 -3.8735 -3.8320 -3.8320 -3.7408 -3.7408 -3.7104 -3.7104 4.7328 4.7328 4.8279 4.8279 4.9025 4.9025 5.0993 5.0993 5.4505 5.4505 5.4872 5.4872 5.7819 5.7819 5.8959 5.8959 5.9057 5.9057 6.0688 6.0688 6.3595 6.3595 6.4302 6.4302 6.6403 6.6403 6.7077 6.7077 6.8586 6.8586 7.0851 7.0851 7.3650 7.3650 7.4153 7.4153 8.0409 8.0409 8.0658 8.0658 9.2878 9.2878 9.8530 9.8530 9.9362 9.9362 10.0207 10.0207 10.1294 10.1294 10.7163 10.7163 11.0021 11.0021 11.0335 11.0335 11.5457 11.5457 11.6390 11.6390 12.0113 12.0113 12.0337 12.0337 12.3332 12.3332 12.6666 12.6666 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 0.1204 0.1204 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5770 ( 21818 PWs) bands (ev): -69.9594 -69.9594 -69.9591 -69.9591 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.4731 -25.4731 -25.4698 -25.4698 -25.4529 -25.4529 -25.4525 -25.4525 -25.4394 -25.4394 -25.4392 -25.4392 -8.5605 -8.5605 -8.5341 -8.5341 -8.4955 -8.4955 -8.4661 -8.4661 -8.4426 -8.4426 -8.3927 -8.3927 -7.5725 -7.5725 -7.5390 -7.5390 -7.5046 -7.5046 -7.4799 -7.4799 -7.3861 -7.3861 -7.3486 -7.3486 -7.2163 -7.2163 -7.1683 -7.1683 -7.1239 -7.1239 -7.0631 -7.0631 -7.0188 -7.0188 -6.9968 -6.9968 -3.9809 -3.9809 -3.9727 -3.9727 -3.6770 -3.6770 -3.6675 -3.6675 -3.5668 -3.5668 -3.5575 -3.5575 4.7156 4.7156 4.7563 4.7563 4.9070 4.9070 5.0055 5.0055 5.4717 5.4717 5.4761 5.4761 5.6334 5.6334 5.6426 5.6426 5.6786 5.6786 5.7546 5.7546 5.9944 5.9944 6.0183 6.0183 6.6668 6.6668 6.6766 6.6766 6.9040 6.9040 6.9815 6.9815 7.2535 7.2535 7.2846 7.2846 8.2206 8.2206 8.2301 8.2301 9.4772 9.4772 9.6377 9.6377 9.7928 9.7928 9.8402 9.8402 9.9356 9.9356 10.1979 10.1979 10.5792 10.5792 10.6027 10.6027 11.4653 11.4653 11.4693 11.4693 12.1055 12.1055 12.2106 12.2106 13.1313 13.1313 13.4181 13.4183 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 0.9194 0.9194 0.2598 0.2598 0.0003 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 21869 PWs) bands (ev): -69.9605 -69.9605 -69.9601 -69.9601 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.5002 -25.5002 -25.4808 -25.4808 -25.4763 -25.4763 -25.4339 -25.4339 -25.4272 -25.4272 -25.4111 -25.4111 -8.5060 -8.5060 -8.4703 -8.4703 -8.4602 -8.4602 -8.3877 -8.3877 -8.3425 -8.3425 -8.2632 -8.2632 -7.5115 -7.5115 -7.4462 -7.4462 -7.4244 -7.4244 -7.3639 -7.3639 -7.3350 -7.3350 -7.3162 -7.3162 -7.2898 -7.2898 -7.2609 -7.2609 -7.1910 -7.1910 -7.0807 -7.0807 -7.0468 -7.0468 -7.0156 -7.0156 -4.2925 -4.2925 -4.2147 -4.2147 -3.9434 -3.9434 -3.9103 -3.9103 -3.8697 -3.8697 -3.8352 -3.8352 4.8148 4.8148 4.8379 4.8379 4.9507 4.9507 5.1203 5.1203 5.3908 5.3908 5.4300 5.4300 5.9554 5.9554 6.0130 6.0130 6.1147 6.1147 6.2477 6.2477 6.5974 6.5974 6.6654 6.6654 6.6819 6.6819 6.7636 6.7636 6.8091 6.8091 7.1036 7.1036 7.3679 7.3679 7.4548 7.4548 7.9563 7.9563 7.9698 7.9698 9.1963 9.1963 9.9273 9.9273 10.1678 10.1678 10.2266 10.2266 10.2867 10.2867 11.0720 11.0720 11.1511 11.1511 11.3206 11.3206 11.4249 11.4249 11.6687 11.6687 11.9153 11.9153 12.1856 12.1856 12.2346 12.2346 12.3731 12.3731 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 0.0006 0.0006 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.2885 ( 21846 PWs) bands (ev): -69.9602 -69.9602 -69.9595 -69.9595 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2077 -38.2077 -25.4927 -25.4927 -25.4754 -25.4754 -25.4723 -25.4723 -25.4381 -25.4381 -25.4313 -25.4313 -25.4188 -25.4188 -8.5220 -8.5220 -8.4997 -8.4997 -8.4740 -8.4740 -8.4232 -8.4232 -8.3830 -8.3830 -8.3039 -8.3039 -7.5630 -7.5630 -7.4890 -7.4890 -7.4590 -7.4590 -7.4026 -7.4026 -7.3766 -7.3766 -7.2861 -7.2861 -7.2487 -7.2487 -7.2296 -7.2296 -7.1709 -7.1709 -7.0690 -7.0690 -7.0413 -7.0413 -7.0053 -7.0053 -4.1756 -4.1756 -4.1244 -4.1244 -3.8242 -3.8242 -3.8030 -3.8030 -3.7685 -3.7685 -3.7446 -3.7446 4.7981 4.7981 4.8084 4.8084 4.9258 4.9258 5.0974 5.0974 5.3810 5.3810 5.4101 5.4101 5.8016 5.8016 5.8474 5.8474 5.9467 5.9467 6.0787 6.0787 6.3739 6.3739 6.4809 6.4809 6.6675 6.6675 6.7506 6.7506 6.8216 6.8216 7.0573 7.0573 7.3398 7.3398 7.4274 7.4274 8.0434 8.0434 8.0633 8.0633 9.2914 9.2914 9.8316 9.8316 9.9725 9.9725 10.0477 10.0477 10.0975 10.0975 10.7387 10.7387 10.8768 10.8768 10.9738 10.9738 11.6071 11.6071 11.7500 11.7500 11.8911 11.8911 12.0730 12.0730 12.4698 12.4698 12.7143 12.7144 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 0.3962 0.3962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.5770 ( 21852 PWs) bands (ev): -69.9602 -69.9602 -69.9599 -69.9599 -39.8361 -39.8361 -39.8361 -39.8361 -38.8065 -38.8065 -38.8065 -38.8065 -38.2078 -38.2078 -38.2078 -38.2078 -25.4750 -25.4750 -25.4648 -25.4648 -25.4604 -25.4604 -25.4469 -25.4469 -25.4415 -25.4415 -25.4383 -25.4383 -8.5523 -8.5523 -8.5374 -8.5374 -8.4942 -8.4942 -8.4727 -8.4727 -8.4470 -8.4470 -8.3885 -8.3885 -7.5823 -7.5823 -7.5492 -7.5492 -7.4816 -7.4816 -7.4487 -7.4487 -7.4176 -7.4176 -7.3602 -7.3602 -7.2165 -7.2165 -7.1544 -7.1544 -7.1187 -7.1187 -7.0658 -7.0658 -7.0320 -7.0320 -6.9902 -6.9902 -3.9903 -3.9903 -3.9762 -3.9762 -3.6378 -3.6378 -3.6323 -3.6323 -3.5973 -3.5973 -3.5893 -3.5893 4.7550 4.7550 4.7772 4.7772 4.9070 4.9070 5.0125 5.0125 5.3717 5.3717 5.3881 5.3881 5.6345 5.6345 5.6533 5.6533 5.7050 5.7050 5.7647 5.7647 5.9933 5.9933 6.0642 6.0642 6.7111 6.7111 6.7703 6.7703 6.8477 6.8477 6.9228 6.9228 7.2463 7.2463 7.2899 7.2899 8.2161 8.2161 8.2315 8.2315 9.4817 9.4817 9.6627 9.6627 9.8056 9.8056 9.8356 9.8356 9.9521 9.9521 10.2581 10.2581 10.4269 10.4269 10.4789 10.4789 11.6517 11.6517 11.6831 11.6831 11.9328 11.9328 12.0481 12.0481 13.2050 13.2050 13.4279 13.4280 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 0.8164 0.8164 0.3286 0.3286 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8259 ev ! total energy = -954.47802827 Ry Harris-Foulkes estimate = -954.47802828 Ry estimated scf accuracy < 3.5E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -491.28636890 Ry hartree contribution = 292.19581478 Ry xc contribution = -190.03734757 Ry ewald contribution = -565.34915695 Ry smearing contrib. (-TS) = -0.00096963 Ry convergence has been achieved in 13 iterations Writing output data file Sr3MnN3.save init_run : 7.07s CPU 7.22s WALL ( 1 calls) electrons : 254.21s CPU 255.51s WALL ( 1 calls) Called by init_run: wfcinit : 6.60s CPU 6.67s WALL ( 1 calls) potinit : 0.05s CPU 0.06s WALL ( 1 calls) Called by electrons: c_bands : 220.92s CPU 222.01s WALL ( 13 calls) sum_band : 31.40s CPU 31.58s WALL ( 13 calls) v_of_rho : 0.16s CPU 0.16s WALL ( 14 calls) v_h : 0.02s CPU 0.02s WALL ( 14 calls) v_xc : 0.14s CPU 0.15s WALL ( 14 calls) newd : 1.47s CPU 1.51s WALL ( 14 calls) mix_rho : 0.16s CPU 0.16s WALL ( 13 calls) Called by c_bands: init_us_2 : 0.30s CPU 0.34s WALL ( 324 calls) cegterg : 216.24s CPU 217.26s WALL ( 156 calls) Called by sum_band: sum_band:bec : 1.29s CPU 1.28s WALL ( 156 calls) addusdens : 0.54s CPU 0.55s WALL ( 13 calls) Called by *egterg: h_psi : 143.50s CPU 144.46s WALL ( 759 calls) s_psi : 6.06s CPU 6.03s WALL ( 759 calls) g_psi : 0.12s CPU 0.13s WALL ( 591 calls) cdiaghg : 53.31s CPU 53.54s WALL ( 747 calls) cegterg:over : 7.44s CPU 7.44s WALL ( 591 calls) cegterg:upda : 4.94s CPU 4.85s WALL ( 591 calls) cegterg:last : 2.10s CPU 2.09s WALL ( 156 calls) cdiaghg:chol : 1.88s CPU 2.00s WALL ( 747 calls) cdiaghg:inve : 1.68s CPU 1.62s WALL ( 747 calls) cdiaghg:para : 4.87s CPU 4.82s WALL ( 1494 calls) Called by h_psi: h_psi:vloc : 129.27s CPU 130.22s WALL ( 759 calls) h_psi:vnl : 13.98s CPU 14.03s WALL ( 759 calls) add_vuspsi : 6.47s CPU 6.49s WALL ( 759 calls) General routines calbec : 10.41s CPU 10.47s WALL ( 915 calls) fft : 0.56s CPU 0.54s WALL ( 418 calls) ffts : 0.16s CPU 0.19s WALL ( 108 calls) fftw : 151.53s CPU 152.78s WALL ( 269136 calls) interpolate : 0.34s CPU 0.35s WALL ( 108 calls) Parallel routines fft_scatter : 114.06s CPU 115.13s WALL ( 269662 calls) PWSCF : 4m33.64s CPU 4m39.62s WALL This run was terminated on: 7:36:55 1Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=