Program PWSCF v.5.3.0 (svn rev. 11974) starts on 31Jan2017 at 12:47:33 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 65 65 17 2469 2451 343 Max 67 66 18 2472 2465 348 Sum 4717 4687 1273 177813 176955 24845 bravais-lattice index = 14 lattice parameter (alat) = 14.5962 a.u. unit-cell volume = 1830.1566 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 3 number of electrons = 118.00 number of Kohn-Sham states= 142 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)= 14.596244 celldm(2)= 1.000000 celldm(3)= 0.679570 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 0.679570 ) 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 1.471518 ) PseudoPot. # 1 for Cr read from file: /users/gautes/Pseudo/Cr.rel-pbe-oncvpsp.UPF MD5 check sum: 05b5af6f30ea3763d55f309fcccb1da3 Pseudo is Norm-conserving, Zval = 14.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1638 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 Cr 14.00 51.99610 Cr( 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 ) ( 0.3397851 ) 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 ) ( 0.3397851 ) 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 ) ( 0.3397851 ) 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 ) ( 0.3397851 ) 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 ) ( 0.3397851 ) 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 ) ( 0.3397851 ) 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 0.2943037), wk = 0.0250000 k( 3) = ( 0.0000000 0.0000000 0.5886074), wk = 0.0250000 k( 4) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0750000 k( 5) = ( 0.0000000 0.2886751 0.2943037), wk = 0.1500000 k( 6) = ( 0.0000000 0.2886751 0.5886074), wk = 0.1500000 k( 7) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0375000 k( 8) = ( 0.0000000 -0.5773503 0.2943037), wk = 0.0750000 k( 9) = ( 0.0000000 -0.5773503 0.5886074), wk = 0.0750000 k( 10) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0750000 k( 11) = ( 0.2500000 0.4330127 0.2943037), wk = 0.1500000 k( 12) = ( 0.2500000 0.4330127 0.5886074), 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: 177813 G-vectors FFT dimensions: ( 90, 90, 60) Smooth grid: 176955 G-vectors FFT dimensions: ( 90, 90, 60) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 1.38 Mb ( 638, 142) NL pseudopotentials 1.73 Mb ( 319, 356) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 2470) G-vector shells 0.01 Mb ( 1249) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 5.53 Mb ( 638, 568) Each subspace H/S matrix 0.13 Mb ( 94, 94) Each matrix 1.54 Mb ( 356, 2, 142) 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 117.95153, renormalised to 118.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 6.0 secs per-process dynamical memory: 72.0 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 5.7 total cpu time spent up to now is 20.1 secs total energy = -878.94467747 Ry Harris-Foulkes estimate = -889.84783393 Ry estimated scf accuracy < 13.18341686 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 4.0 total cpu time spent up to now is 36.2 secs total energy = -877.46860725 Ry Harris-Foulkes estimate = -910.72908649 Ry estimated scf accuracy < 110.18534425 Ry iteration # 3 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 47.8 secs total energy = -886.98282415 Ry Harris-Foulkes estimate = -887.92487017 Ry estimated scf accuracy < 2.61487783 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.22E-03, avg # of iterations = 3.1 total cpu time spent up to now is 58.3 secs total energy = -887.49464323 Ry Harris-Foulkes estimate = -887.51870933 Ry estimated scf accuracy < 0.51482550 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.36E-04, avg # of iterations = 4.6 total cpu time spent up to now is 68.3 secs total energy = -887.45376687 Ry Harris-Foulkes estimate = -887.50497100 Ry estimated scf accuracy < 0.34040185 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.88E-04, avg # of iterations = 1.3 total cpu time spent up to now is 76.6 secs total energy = -887.45493677 Ry Harris-Foulkes estimate = -887.46720830 Ry estimated scf accuracy < 0.05585216 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.73E-05, avg # of iterations = 6.9 total cpu time spent up to now is 88.1 secs total energy = -887.45976346 Ry Harris-Foulkes estimate = -887.46101820 Ry estimated scf accuracy < 0.00457590 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 2 eigenvalues not converged ethr = 3.88E-06, avg # of iterations = 7.9 total cpu time spent up to now is 101.8 secs total energy = -887.46015106 Ry Harris-Foulkes estimate = -887.46036726 Ry estimated scf accuracy < 0.00118622 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-06, avg # of iterations = 2.2 total cpu time spent up to now is 110.5 secs total energy = -887.46018443 Ry Harris-Foulkes estimate = -887.46022838 Ry estimated scf accuracy < 0.00018034 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.53E-07, avg # of iterations = 3.2 total cpu time spent up to now is 120.7 secs total energy = -887.46021559 Ry Harris-Foulkes estimate = -887.46021970 Ry estimated scf accuracy < 0.00001842 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.56E-08, avg # of iterations = 3.0 total cpu time spent up to now is 130.6 secs total energy = -887.46021834 Ry Harris-Foulkes estimate = -887.46021873 Ry estimated scf accuracy < 0.00000206 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.75E-09, avg # of iterations = 2.5 total cpu time spent up to now is 140.6 secs total energy = -887.46021863 Ry Harris-Foulkes estimate = -887.46021876 Ry estimated scf accuracy < 0.00000038 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-10, avg # of iterations = 2.3 total cpu time spent up to now is 150.4 secs total energy = -887.46021869 Ry Harris-Foulkes estimate = -887.46021870 Ry estimated scf accuracy < 0.00000002 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-11, avg # of iterations = 3.3 total cpu time spent up to now is 162.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 22091 PWs) bands (ev): -62.4308 -62.4308 -62.4298 -62.4298 -34.5981 -34.5981 -34.5977 -34.5977 -33.7446 -33.7446 -33.7441 -33.7441 -33.3824 -33.3824 -33.3824 -33.3824 -25.6721 -25.6721 -25.6181 -25.6181 -25.6181 -25.6181 -25.5854 -25.5854 -25.5853 -25.5853 -25.5736 -25.5736 -8.6293 -8.6293 -8.6035 -8.6035 -8.5932 -8.5932 -8.5747 -8.5747 -8.5274 -8.5274 -8.3094 -8.3094 -7.6615 -7.6615 -7.5999 -7.5999 -7.5036 -7.5036 -7.4991 -7.4991 -7.4912 -7.4912 -7.4886 -7.4886 -7.4389 -7.4389 -7.3347 -7.3347 -7.3063 -7.3063 -7.2499 -7.2499 -7.1681 -7.1681 -7.1426 -7.1426 -4.6511 -4.6511 -4.4607 -4.4607 -3.8021 -3.8021 -3.7965 -3.7965 -3.7951 -3.7951 -3.7544 -3.7544 5.1009 5.1009 5.1083 5.1083 5.3065 5.3065 5.3277 5.3277 5.5012 5.5012 5.5224 5.5224 5.7929 5.7929 5.8003 5.8003 6.1823 6.1823 6.1924 6.1924 6.4265 6.4265 6.4414 6.4414 6.4468 6.4468 6.4823 6.4823 6.4993 6.4993 6.9023 6.9023 7.3395 7.3395 7.7187 7.7187 8.0157 8.0157 8.1566 8.1566 9.4463 9.4463 10.6399 10.6399 10.6441 10.6441 10.6576 10.6576 10.6671 10.6671 10.8361 10.8361 11.0172 11.0172 11.0434 11.0434 11.5288 11.5288 11.8078 11.8078 11.8339 11.8339 12.2149 12.2149 12.2271 12.2271 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 k = 0.0000 0.0000 0.2943 ( 22090 PWs) bands (ev): -62.4311 -62.4311 -62.4296 -62.4296 -34.5980 -34.5980 -34.5977 -34.5977 -33.7445 -33.7445 -33.7441 -33.7441 -33.3828 -33.3828 -33.3823 -33.3823 -25.6625 -25.6625 -25.6148 -25.6148 -25.6148 -25.6148 -25.5883 -25.5883 -25.5883 -25.5883 -25.5829 -25.5829 -8.6423 -8.6423 -8.6408 -8.6408 -8.6038 -8.6038 -8.6013 -8.6013 -8.5513 -8.5513 -8.3597 -8.3597 -7.7371 -7.7371 -7.6552 -7.6552 -7.6138 -7.6138 -7.4878 -7.4878 -7.4436 -7.4436 -7.4240 -7.4240 -7.4171 -7.4171 -7.3049 -7.3049 -7.2848 -7.2848 -7.2675 -7.2675 -7.1817 -7.1817 -7.1640 -7.1640 -4.4879 -4.4879 -4.3639 -4.3639 -3.7062 -3.7062 -3.6910 -3.6910 -3.6888 -3.6888 -3.6671 -3.6671 5.0907 5.0907 5.0998 5.0998 5.2547 5.2547 5.2659 5.2659 5.4242 5.4242 5.5473 5.5473 5.6083 5.6083 5.6092 5.6092 5.9760 5.9760 5.9865 5.9865 6.2421 6.2421 6.4643 6.4643 6.4781 6.4781 6.5544 6.5544 6.5729 6.5729 6.6917 6.6917 7.3364 7.3364 7.6743 7.6743 8.1147 8.1147 8.3104 8.3104 9.5292 9.5292 10.4007 10.4007 10.4180 10.4180 10.4608 10.4608 10.4793 10.4793 10.7949 10.7949 11.0582 11.0582 11.0783 11.0783 11.3500 11.3500 11.6697 11.6697 11.6942 11.6942 11.9179 11.9179 12.5836 12.5845 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 k = 0.0000 0.0000 0.5886 ( 22132 PWs) bands (ev): -62.4312 -62.4312 -62.4310 -62.4310 -34.5980 -34.5980 -34.5979 -34.5979 -33.7444 -33.7444 -33.7443 -33.7443 -33.3828 -33.3828 -33.3828 -33.3828 -25.6376 -25.6376 -25.6072 -25.6072 -25.6063 -25.6063 -25.6063 -25.6063 -25.5962 -25.5962 -25.5961 -25.5961 -8.6950 -8.6950 -8.6736 -8.6736 -8.6431 -8.6431 -8.6074 -8.6074 -8.5732 -8.5732 -8.4763 -8.4763 -7.7878 -7.7878 -7.7608 -7.7608 -7.5873 -7.5873 -7.5038 -7.5038 -7.4718 -7.4718 -7.4572 -7.4572 -7.3811 -7.3811 -7.3418 -7.3418 -7.2586 -7.2586 -7.1947 -7.1947 -7.1941 -7.1941 -7.1653 -7.1653 -4.2383 -4.2383 -4.2070 -4.2070 -3.5390 -3.5390 -3.5272 -3.5272 -3.5190 -3.5190 -3.5177 -3.5177 5.0704 5.0704 5.0791 5.0791 5.1137 5.1137 5.1144 5.1144 5.3810 5.3810 5.4838 5.4838 5.4923 5.4923 5.5404 5.5404 5.6408 5.6408 5.6433 5.6433 5.9928 5.9928 6.2593 6.2593 6.4928 6.4928 6.5092 6.5092 6.5557 6.5557 6.5723 6.5723 7.3729 7.3729 7.5080 7.5080 8.3635 8.3635 8.5012 8.5012 9.8503 9.8503 10.1460 10.1460 10.1633 10.1633 10.1935 10.1935 10.2104 10.2104 10.6938 10.6938 10.8399 10.8399 11.0188 11.0188 11.1427 11.1427 11.1629 11.1629 11.3803 11.3803 11.4025 11.4025 13.4218 13.4228 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 0.6432 0.6432 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22072 PWs) bands (ev): -62.4308 -62.4308 -62.4290 -62.4290 -34.5980 -34.5980 -34.5976 -34.5976 -33.7446 -33.7446 -33.7440 -33.7440 -33.3824 -33.3824 -33.3822 -33.3822 -25.6651 -25.6651 -25.6267 -25.6267 -25.6209 -25.6209 -25.5891 -25.5891 -25.5822 -25.5822 -25.5686 -25.5686 -8.6386 -8.6386 -8.6106 -8.6106 -8.5912 -8.5912 -8.5563 -8.5563 -8.5044 -8.5044 -8.3456 -8.3456 -7.6538 -7.6538 -7.5916 -7.5916 -7.5325 -7.5325 -7.5027 -7.5027 -7.4822 -7.4822 -7.4640 -7.4640 -7.4396 -7.4396 -7.3599 -7.3599 -7.2729 -7.2729 -7.2463 -7.2463 -7.2074 -7.2074 -7.1569 -7.1569 -4.5223 -4.5223 -4.3743 -4.3743 -3.8687 -3.8687 -3.8429 -3.8429 -3.8164 -3.8164 -3.7856 -3.7856 4.8868 4.8868 5.0001 5.0001 5.0209 5.0209 5.2542 5.2542 5.5301 5.5301 5.5778 5.5778 5.8161 5.8161 5.8446 5.8446 6.1122 6.1122 6.1812 6.1812 6.4614 6.4614 6.5147 6.5147 6.6025 6.6025 6.6966 6.6966 6.8346 6.8346 6.8963 6.8963 7.3186 7.3186 7.5879 7.5879 8.0360 8.0360 8.0982 8.0982 9.2816 9.2816 10.4403 10.4403 10.4507 10.4507 10.7004 10.7004 10.7635 10.7635 11.1482 11.1482 11.3119 11.3119 11.5265 11.5265 11.5460 11.5460 11.7697 11.7697 11.9927 11.9927 12.1599 12.1599 12.6078 12.6079 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 k = 0.0000 0.2887 0.2943 ( 22108 PWs) bands (ev): -62.4309 -62.4309 -62.4303 -62.4303 -34.5980 -34.5980 -34.5978 -34.5978 -33.7445 -33.7445 -33.7443 -33.7443 -33.3826 -33.3826 -33.3825 -33.3825 -25.6563 -25.6563 -25.6224 -25.6224 -25.6171 -25.6171 -25.5933 -25.5933 -25.5859 -25.5859 -25.5766 -25.5766 -8.6511 -8.6511 -8.6383 -8.6383 -8.6164 -8.6164 -8.5775 -8.5775 -8.5373 -8.5373 -8.3939 -8.3939 -7.7168 -7.7168 -7.6335 -7.6335 -7.6099 -7.6099 -7.5128 -7.5128 -7.4791 -7.4791 -7.4248 -7.4248 -7.3910 -7.3910 -7.3268 -7.3268 -7.2956 -7.2956 -7.2508 -7.2508 -7.1963 -7.1963 -7.1535 -7.1535 -4.3783 -4.3783 -4.2807 -4.2807 -3.7595 -3.7595 -3.7351 -3.7351 -3.7184 -3.7184 -3.6943 -3.6943 4.8643 4.8643 4.9639 4.9639 4.9908 4.9908 5.2155 5.2155 5.5291 5.5291 5.5457 5.5457 5.6454 5.6454 5.6750 5.6750 5.9415 5.9415 6.0032 6.0032 6.2599 6.2599 6.5226 6.5226 6.5527 6.5527 6.6848 6.6848 6.7515 6.7515 6.9101 6.9101 7.2948 7.2948 7.5536 7.5536 8.1406 8.1406 8.2454 8.2454 9.3782 9.3782 10.2694 10.2694 10.3240 10.3240 10.4655 10.4655 10.5585 10.5585 10.9436 10.9436 11.0909 11.0909 11.3690 11.3690 11.5431 11.5431 11.6604 11.6604 11.9019 11.9019 12.3879 12.3879 12.4549 12.4549 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 k = 0.0000 0.2887 0.5886 ( 22128 PWs) bands (ev): -62.4311 -62.4311 -62.4309 -62.4309 -34.5980 -34.5980 -34.5979 -34.5979 -33.7445 -33.7445 -33.7444 -33.7444 -33.3827 -33.3827 -33.3826 -33.3826 -25.6336 -25.6336 -25.6124 -25.6124 -25.6073 -25.6073 -25.6063 -25.6063 -25.5954 -25.5954 -25.5946 -25.5946 -8.6915 -8.6915 -8.6712 -8.6712 -8.6415 -8.6415 -8.6066 -8.6066 -8.5810 -8.5810 -8.4992 -8.4992 -7.7544 -7.7544 -7.7248 -7.7248 -7.5985 -7.5985 -7.5453 -7.5453 -7.5052 -7.5052 -7.4638 -7.4638 -7.3630 -7.3630 -7.3364 -7.3364 -7.2616 -7.2616 -7.2117 -7.2117 -7.1752 -7.1752 -7.1550 -7.1550 -4.1537 -4.1537 -4.1286 -4.1286 -3.5824 -3.5824 -3.5685 -3.5685 -3.5507 -3.5507 -3.5386 -3.5386 4.8353 4.8353 4.8791 4.8791 4.9834 4.9834 5.0766 5.0766 5.4490 5.4490 5.4960 5.4960 5.5165 5.5165 5.5779 5.5779 5.6544 5.6544 5.7268 5.7268 5.9484 5.9484 6.1448 6.1448 6.6083 6.6083 6.6821 6.6821 6.7435 6.7435 6.8310 6.8310 7.2773 7.2773 7.3897 7.3897 8.3908 8.3908 8.4760 8.4760 9.6279 9.6279 9.9933 9.9933 10.1639 10.1639 10.2503 10.2503 10.2831 10.2831 10.5475 10.5475 10.7214 10.7214 10.7507 10.7507 11.5862 11.5862 11.6357 11.6357 11.8140 11.8140 12.0658 12.0658 13.1659 13.1660 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 k = 0.0000-0.5774 0.0000 ( 22128 PWs) bands (ev): -62.4311 -62.4311 -62.4307 -62.4307 -34.5980 -34.5980 -34.5980 -34.5980 -33.7445 -33.7445 -33.7445 -33.7445 -33.3825 -33.3825 -33.3825 -33.3825 -25.6507 -25.6507 -25.6429 -25.6429 -25.6233 -25.6233 -25.5909 -25.5909 -25.5795 -25.5795 -25.5655 -25.5655 -8.6466 -8.6466 -8.6156 -8.6156 -8.5892 -8.5892 -8.5438 -8.5438 -8.4369 -8.4369 -8.4240 -8.4240 -7.6449 -7.6449 -7.5883 -7.5883 -7.5415 -7.5415 -7.5263 -7.5263 -7.4725 -7.4725 -7.4313 -7.4313 -7.4111 -7.4111 -7.3709 -7.3709 -7.3360 -7.3360 -7.2378 -7.2378 -7.1989 -7.1989 -7.1740 -7.1740 -4.3242 -4.3242 -4.2866 -4.2866 -3.9761 -3.9761 -3.9180 -3.9180 -3.8481 -3.8481 -3.8102 -3.8102 4.7450 4.7450 4.8516 4.8516 4.9198 4.9198 5.1587 5.1587 5.5257 5.5257 5.5836 5.5836 5.8374 5.8374 5.9369 5.9369 6.0007 6.0007 6.1723 6.1723 6.5412 6.5412 6.6125 6.6125 6.6985 6.6985 6.7329 6.7329 6.8773 6.8773 7.1836 7.1836 7.3644 7.3644 7.4347 7.4347 8.0457 8.0457 8.0922 8.0922 9.1499 9.1499 10.3031 10.3031 10.3645 10.3645 10.6932 10.6932 10.8077 10.8077 11.4882 11.4882 11.5672 11.5672 11.7995 11.7995 11.8334 11.8334 11.8883 11.8883 11.8907 11.8907 12.2992 12.2993 12.4081 12.4082 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 k = 0.0000-0.5774 0.2943 ( 22106 PWs) bands (ev): -62.4309 -62.4309 -62.4302 -62.4302 -34.5980 -34.5980 -34.5979 -34.5979 -33.7445 -33.7445 -33.7443 -33.7443 -33.3825 -33.3825 -33.3825 -33.3825 -25.6426 -25.6426 -25.6376 -25.6376 -25.6191 -25.6191 -25.5951 -25.5951 -25.5837 -25.5837 -25.5734 -25.5734 -8.6602 -8.6602 -8.6348 -8.6348 -8.6187 -8.6187 -8.5672 -8.5672 -8.4952 -8.4952 -8.4536 -8.4536 -7.6949 -7.6949 -7.6065 -7.6065 -7.5890 -7.5890 -7.5686 -7.5686 -7.4749 -7.4749 -7.4327 -7.4327 -7.3847 -7.3847 -7.3580 -7.3580 -7.3194 -7.3194 -7.2203 -7.2203 -7.1900 -7.1900 -7.1600 -7.1600 -4.2165 -4.2165 -4.1879 -4.1879 -3.8521 -3.8521 -3.8133 -3.8133 -3.7446 -3.7446 -3.7149 -3.7149 4.7182 4.7182 4.8271 4.8271 4.8869 4.8869 5.1289 5.1289 5.5196 5.5196 5.5593 5.5593 5.6974 5.6974 5.7971 5.7971 5.8151 5.8151 5.9960 5.9960 6.3293 6.3293 6.4347 6.4347 6.6595 6.6595 6.7680 6.7680 6.9043 6.9043 7.1617 7.1617 7.3403 7.3403 7.3997 7.3997 8.1692 8.1692 8.2061 8.2061 9.2735 9.2735 10.1938 10.1938 10.2554 10.2554 10.4190 10.4190 10.5969 10.5969 11.0228 11.0228 11.1605 11.1605 11.3287 11.3287 11.9351 11.9351 11.9646 11.9646 12.2953 12.2953 12.3022 12.3022 12.5248 12.5248 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 k = 0.0000-0.5774 0.5886 ( 22134 PWs) bands (ev): -62.4314 -62.4314 -62.4307 -62.4307 -34.5980 -34.5980 -34.5979 -34.5979 -33.7445 -33.7445 -33.7444 -33.7444 -33.3828 -33.3828 -33.3826 -33.3826 -25.6245 -25.6245 -25.6226 -25.6226 -25.6082 -25.6082 -25.6057 -25.6057 -25.5947 -25.5947 -25.5937 -25.5937 -8.6931 -8.6931 -8.6653 -8.6653 -8.6315 -8.6315 -8.6066 -8.6066 -8.5837 -8.5837 -8.5337 -8.5337 -7.7010 -7.7010 -7.6584 -7.6584 -7.6308 -7.6308 -7.6094 -7.6094 -7.5271 -7.5271 -7.4927 -7.4927 -7.3541 -7.3541 -7.3060 -7.3060 -7.2728 -7.2728 -7.2147 -7.2147 -7.1690 -7.1690 -7.1488 -7.1488 -4.0400 -4.0400 -4.0311 -4.0311 -3.6548 -3.6548 -3.6459 -3.6459 -3.5681 -3.5681 -3.5580 -3.5580 4.6989 4.6989 4.7470 4.7470 4.8917 4.8917 5.0035 5.0035 5.4875 5.4875 5.4978 5.4978 5.5454 5.5454 5.6468 5.6468 5.6504 5.6504 5.6903 5.6903 5.9668 5.9668 6.0247 6.0247 6.7305 6.7305 6.7639 6.7639 6.9658 6.9658 7.0546 7.0546 7.2136 7.2136 7.2558 7.2558 8.4221 8.4221 8.4414 8.4414 9.5602 9.5602 9.8876 9.8876 10.1856 10.1856 10.2119 10.2119 10.3136 10.3136 10.4600 10.4600 10.6525 10.6525 10.6913 10.6913 11.8153 11.8153 11.8803 11.8803 12.5822 12.5822 12.6694 12.6694 13.0795 13.0795 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 0.1039 0.1039 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 ( 22111 PWs) bands (ev): -62.4307 -62.4307 -62.4305 -62.4305 -34.5980 -34.5980 -34.5979 -34.5979 -33.7445 -33.7445 -33.7443 -33.7443 -33.3825 -33.3825 -33.3825 -33.3825 -25.6533 -25.6533 -25.6349 -25.6349 -25.6300 -25.6300 -25.5873 -25.5873 -25.5819 -25.5819 -25.5654 -25.5654 -8.6474 -8.6474 -8.6124 -8.6124 -8.5992 -8.5992 -8.5173 -8.5173 -8.4752 -8.4752 -8.4048 -8.4048 -7.6471 -7.6471 -7.5854 -7.5854 -7.5612 -7.5612 -7.4906 -7.4906 -7.4625 -7.4625 -7.4407 -7.4407 -7.4229 -7.4229 -7.3963 -7.3963 -7.3213 -7.3213 -7.2309 -7.2309 -7.1998 -7.1998 -7.1741 -7.1741 -4.3460 -4.3460 -4.2747 -4.2747 -3.9365 -3.9365 -3.9053 -3.9053 -3.8702 -3.8702 -3.8313 -3.8313 4.8042 4.8042 4.8361 4.8361 4.9454 4.9454 5.1295 5.1295 5.4828 5.4828 5.5215 5.5215 5.8470 5.8470 5.9111 5.9111 6.0186 6.0186 6.1731 6.1731 6.6035 6.6035 6.6564 6.6564 6.7274 6.7274 6.7421 6.7421 6.8334 6.8334 7.1681 7.1681 7.3453 7.3453 7.4359 7.4359 8.0625 8.0625 8.0797 8.0797 9.1491 9.1491 10.1998 10.1998 10.5602 10.5602 10.6399 10.6399 10.7636 10.7636 11.4863 11.4863 11.5219 11.5219 11.6368 11.6368 11.7653 11.7653 11.8442 11.8442 12.1441 12.1441 12.2668 12.2669 12.3910 12.3910 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 k = 0.2500 0.4330 0.2943 ( 22116 PWs) bands (ev): -62.4307 -62.4307 -62.4307 -62.4307 -34.5980 -34.5980 -34.5979 -34.5979 -33.7445 -33.7445 -33.7444 -33.7444 -33.3825 -33.3825 -33.3825 -33.3825 -25.6455 -25.6455 -25.6296 -25.6296 -25.6257 -25.6257 -25.5915 -25.5915 -25.5861 -25.5861 -25.5731 -25.5731 -8.6604 -8.6604 -8.6352 -8.6352 -8.6186 -8.6186 -8.5537 -8.5537 -8.5176 -8.5176 -8.4445 -8.4445 -7.6966 -7.6966 -7.6133 -7.6133 -7.5924 -7.5924 -7.5335 -7.5335 -7.5059 -7.5059 -7.4237 -7.4237 -7.3864 -7.3864 -7.3681 -7.3681 -7.3087 -7.3087 -7.2176 -7.2176 -7.1929 -7.1929 -7.1596 -7.1596 -4.2302 -4.2302 -4.1827 -4.1827 -3.8150 -3.8150 -3.7961 -3.7961 -3.7665 -3.7665 -3.7394 -3.7394 4.7810 4.7810 4.8047 4.8047 4.9141 4.9141 5.0994 5.0994 5.4699 5.4699 5.4989 5.4989 5.7087 5.7087 5.7563 5.7563 5.8525 5.8525 6.0039 6.0039 6.3429 6.3429 6.4608 6.4608 6.7204 6.7204 6.7908 6.7908 6.8786 6.8786 7.1320 7.1320 7.3175 7.3175 7.4125 7.4125 8.1749 8.1749 8.2041 8.2041 9.2734 9.2734 10.1379 10.1379 10.3535 10.3535 10.4464 10.4464 10.5317 10.5317 10.9705 10.9705 11.1667 11.1667 11.2563 11.2563 11.8940 11.8940 12.0361 12.0361 12.3023 12.3023 12.3635 12.3635 12.6165 12.6165 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 k = 0.2500 0.4330 0.5886 ( 22103 PWs) bands (ev): -62.4307 -62.4307 -62.4302 -62.4302 -34.5979 -34.5979 -34.5978 -34.5978 -33.7443 -33.7443 -33.7443 -33.7443 -33.3828 -33.3828 -33.3826 -33.3826 -25.6267 -25.6267 -25.6168 -25.6168 -25.6151 -25.6151 -25.6014 -25.6014 -25.5966 -25.5966 -25.5930 -25.5930 -8.6857 -8.6857 -8.6716 -8.6716 -8.6276 -8.6276 -8.6081 -8.6081 -8.5906 -8.5906 -8.5305 -8.5305 -7.7074 -7.7074 -7.6684 -7.6684 -7.6135 -7.6135 -7.5804 -7.5804 -7.5552 -7.5552 -7.5013 -7.5013 -7.3545 -7.3545 -7.2977 -7.2977 -7.2648 -7.2648 -7.2141 -7.2141 -7.1858 -7.1858 -7.1412 -7.1412 -4.0451 -4.0451 -4.0322 -4.0322 -3.6261 -3.6261 -3.6217 -3.6217 -3.5909 -3.5909 -3.5823 -3.5823 4.7433 4.7433 4.7695 4.7695 4.8806 4.8806 4.9972 4.9972 5.4075 5.4075 5.4345 5.4345 5.5700 5.5700 5.6226 5.6226 5.6659 5.6659 5.7056 5.7056 5.9743 5.9743 6.0585 6.0585 6.7823 6.7823 6.8406 6.8406 6.9220 6.9220 6.9943 6.9943 7.2083 7.2083 7.2630 7.2630 8.4188 8.4188 8.4449 8.4449 9.5731 9.5731 9.9248 9.9248 10.1987 10.1987 10.2435 10.2435 10.2823 10.2823 10.5016 10.5016 10.5490 10.5490 10.5720 10.5720 12.0174 12.0174 12.0984 12.0984 12.3345 12.3345 12.4495 12.4495 13.2021 13.2021 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 0.0075 0.0075 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 9.8583 ev ! total energy = -887.46021869 Ry Harris-Foulkes estimate = -887.46021870 Ry estimated scf accuracy < 1.3E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -419.28455544 Ry hartree contribution = 254.83070641 Ry xc contribution = -184.31430012 Ry ewald contribution = -538.69197356 Ry smearing contrib. (-TS) = -0.00009598 Ry convergence has been achieved in 14 iterations Writing output data file Sr3CrN3.save init_run : 4.22s CPU 4.38s WALL ( 1 calls) electrons : 154.71s CPU 156.14s WALL ( 1 calls) Called by init_run: wfcinit : 3.85s CPU 3.94s WALL ( 1 calls) potinit : 0.04s CPU 0.05s WALL ( 1 calls) Called by electrons: c_bands : 134.12s CPU 135.31s WALL ( 14 calls) sum_band : 18.79s CPU 18.99s WALL ( 14 calls) v_of_rho : 0.10s CPU 0.11s WALL ( 15 calls) v_h : 0.00s CPU 0.01s WALL ( 15 calls) v_xc : 0.10s CPU 0.10s WALL ( 15 calls) newd : 1.58s CPU 1.59s WALL ( 15 calls) mix_rho : 0.12s CPU 0.12s WALL ( 14 calls) Called by c_bands: init_us_2 : 0.42s CPU 0.38s WALL ( 348 calls) cegterg : 129.03s CPU 130.16s WALL ( 168 calls) Called by sum_band: sum_band:bec : 1.40s CPU 1.39s WALL ( 168 calls) addusdens : 0.57s CPU 0.58s WALL ( 14 calls) Called by *egterg: h_psi : 83.49s CPU 84.60s WALL ( 818 calls) s_psi : 6.58s CPU 6.56s WALL ( 818 calls) g_psi : 0.08s CPU 0.15s WALL ( 638 calls) cdiaghg : 25.13s CPU 25.21s WALL ( 806 calls) cegterg:over : 6.32s CPU 6.24s WALL ( 638 calls) cegterg:upda : 4.86s CPU 4.89s WALL ( 638 calls) cegterg:last : 1.94s CPU 1.91s WALL ( 168 calls) cdiaghg:chol : 1.14s CPU 1.21s WALL ( 806 calls) cdiaghg:inve : 0.88s CPU 0.94s WALL ( 806 calls) cdiaghg:para : 1.82s CPU 1.83s WALL ( 1612 calls) Called by h_psi: h_psi:vloc : 69.33s CPU 70.40s WALL ( 818 calls) h_psi:vnl : 13.92s CPU 13.95s WALL ( 818 calls) add_vuspsi : 7.13s CPU 7.12s WALL ( 818 calls) General routines calbec : 9.33s CPU 9.38s WALL ( 986 calls) fft : 0.29s CPU 0.26s WALL ( 449 calls) ffts : 0.05s CPU 0.06s WALL ( 116 calls) fftw : 79.29s CPU 80.57s WALL ( 294804 calls) interpolate : 0.14s CPU 0.13s WALL ( 116 calls) Parallel routines fft_scatter : 38.73s CPU 39.15s WALL ( 295369 calls) PWSCF : 2m46.58s CPU 2m49.81s WALL This run was terminated on: 12:50:23 31Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=