Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:55:35 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 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 20 11 3 716 283 47 Max 21 12 4 723 297 54 Sum 745 397 121 25937 10479 1809 bravais-lattice index = 14 lattice parameter (alat) = 5.7599 a.u. unit-cell volume = 267.0211 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 36.00 number of Kohn-Sham states= 44 kinetic-energy cutoff = 44.0000 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)= 5.759885 celldm(2)= 1.000000 celldm(3)= 1.613517 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.613517 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 0.619764 ) PseudoPot. # 1 for Ta read from file: /users/gautes/Pseudo/Ta.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: ce7a4fa75595c0f83f911fa846a48acf Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 Ta 13.00 180.94790 Ta( 1.00) N 5.00 14.00670 N( 1.00) 24 Sym. Ops., with inversion, found (12 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 ) ( -0.8067585 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8067585 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8067585 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8067585 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -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 ) ( 0.8067585 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -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 ) ( 0.8067585 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8067585 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8067585 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8067585 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8067585 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8067585 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8067585 ) isym = 23 inv. 180 deg rotation - cryst. axis [0,1,0] cryst. s(23) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s(23) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 24 inv. 180 deg rotation - cryst. axis [1,1,0] cryst. s(24) = ( 0 -1 0 ) ( -1 0 0 ) ( 0 0 1 ) cart. s(24) = ( 0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) double point group D_6h(6/mmm) there are 18 classes and 6 irreducible representations the character table: E -E 2C6 -2C6 2C3 -2C3 C2 3C2' 3C2'' i -i 2S3 -C2 -3C2' -3C2' G_7+ 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 1.73 G_8+ 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 2.00 -2.00 -1.73 G_9+ 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 2.00 -2.00 0.00 G_7- 2.00 -2.00 1.73 -1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 -1.73 G_8- 2.00 -2.00 -1.73 1.73 1.00 -1.00 0.00 0.00 0.00 -2.00 2.00 1.73 G_9- 2.00 -2.00 0.00 0.00 -2.00 2.00 0.00 0.00 0.00 -2.00 2.00 0.00 -2S3 2S6 -2S6 s_h 3s_v 3s_d -s_h -3s_v -3s_d G_7+ -1.73 1.00 -1.00 0.00 0.00 0.00 G_8+ 1.73 1.00 -1.00 0.00 0.00 0.00 G_9+ 0.00 -2.00 2.00 0.00 0.00 0.00 G_7- 1.73 -1.00 1.00 0.00 0.00 0.00 G_8- -1.73 -1.00 1.00 0.00 0.00 0.00 G_9- 0.00 2.00 -2.00 0.00 0.00 0.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E 2C6 5 6 60 deg rotation - cryst. axis [0,0,1] -2C6 -5 -6 60 deg rotation - cryst. axis [0,0,1] E 2C3 7 8 120 deg rotation - cryst. axis [0,0,1] -2C3 -7 -8 120 deg rotation - cryst. axis [0,0,1] E C2 -C2 2 -2 180 deg rotation - cart. axis [0,0,1] 3C2'-3C2' 4 -4 12 -11 11 -12 180 deg rotation - cart. axis [1,0,0] 3C2''-3C2' 3 -3 9 10 -10 -9 180 deg rotation - cart. axis [0,1,0] i 13 inversion -i -13 inversion E 2S3 17 18 inv. 60 deg rotation - cryst. axis [0,0,1] -2S3 -17 -18 inv. 60 deg rotation - cryst. axis [0,0,1] E 2S6 19 20 inv. 120 deg rotation - cryst. axis [0,0,1] -2S6 -19 -20 inv. 120 deg rotation - cryst. axis [0,0,1] E s_h -s_h 14 -14 inv. 180 deg rotation - cart. axis [0,0,1] 3s_v-3s_v 16 -16 24 -23 23 -24 inv. 180 deg rotation - cart. axis [1,0,0] 3s_d-3s_d 15 -15 21 22 -22 -21 inv. 180 deg rotation - cart. axis [0,1,0] Cartesian axes number of k points= 36 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.1239528), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.2479057), wk = 0.0049383 k( 4) = ( 0.0000000 0.1283001 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1283001 0.1239528), wk = 0.0296296 k( 6) = ( 0.0000000 0.1283001 0.2479057), wk = 0.0296296 k( 7) = ( 0.0000000 0.2566001 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2566001 0.1239528), wk = 0.0296296 k( 9) = ( 0.0000000 0.2566001 0.2479057), wk = 0.0296296 k( 10) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3849002 0.1239528), wk = 0.0296296 k( 12) = ( 0.0000000 0.3849002 0.2479057), wk = 0.0296296 k( 13) = ( 0.0000000 0.5132002 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.5132002 0.1239528), wk = 0.0296296 k( 15) = ( 0.0000000 0.5132002 0.2479057), wk = 0.0296296 k( 16) = ( 0.1111111 0.1924501 -0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1924501 0.1239528), wk = 0.0296296 k( 18) = ( 0.1111111 0.1924501 0.2479057), wk = 0.0296296 k( 19) = ( 0.1111111 0.3207501 -0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.3207501 0.1239528), wk = 0.0592593 k( 21) = ( 0.1111111 0.3207501 0.2479057), wk = 0.0592593 k( 22) = ( 0.1111111 0.4490502 -0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.4490502 0.1239528), wk = 0.0592593 k( 24) = ( 0.1111111 0.4490502 0.2479057), wk = 0.0592593 k( 25) = ( 0.1111111 0.5773503 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.5773503 0.1239528), wk = 0.0296296 k( 27) = ( 0.1111111 0.5773503 0.2479057), wk = 0.0296296 k( 28) = ( 0.2222222 0.3849002 -0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.3849002 0.1239528), wk = 0.0296296 k( 30) = ( 0.2222222 0.3849002 0.2479057), wk = 0.0296296 k( 31) = ( 0.2222222 0.5132002 -0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.5132002 0.1239528), wk = 0.0592593 k( 33) = ( 0.2222222 0.5132002 0.2479057), wk = 0.0592593 k( 34) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.5773503 0.1239528), wk = 0.0098765 k( 36) = ( 0.3333333 0.5773503 0.2479057), wk = 0.0098765 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0024691 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0049383 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0049383 k( 4) = ( 0.0000000 0.1111111 -0.0000000), wk = 0.0148148 k( 5) = ( 0.0000000 0.1111111 0.2000000), wk = 0.0296296 k( 6) = ( 0.0000000 0.1111111 0.4000000), wk = 0.0296296 k( 7) = ( 0.0000000 0.2222222 -0.0000000), wk = 0.0148148 k( 8) = ( 0.0000000 0.2222222 0.2000000), wk = 0.0296296 k( 9) = ( 0.0000000 0.2222222 0.4000000), wk = 0.0296296 k( 10) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0148148 k( 11) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0296296 k( 12) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0296296 k( 13) = ( 0.0000000 0.4444444 -0.0000000), wk = 0.0148148 k( 14) = ( 0.0000000 0.4444444 0.2000000), wk = 0.0296296 k( 15) = ( 0.0000000 0.4444444 0.4000000), wk = 0.0296296 k( 16) = ( 0.1111111 0.1111111 0.0000000), wk = 0.0148148 k( 17) = ( 0.1111111 0.1111111 0.2000000), wk = 0.0296296 k( 18) = ( 0.1111111 0.1111111 0.4000000), wk = 0.0296296 k( 19) = ( 0.1111111 0.2222222 0.0000000), wk = 0.0296296 k( 20) = ( 0.1111111 0.2222222 0.2000000), wk = 0.0592593 k( 21) = ( 0.1111111 0.2222222 0.4000000), wk = 0.0592593 k( 22) = ( 0.1111111 0.3333333 0.0000000), wk = 0.0296296 k( 23) = ( 0.1111111 0.3333333 0.2000000), wk = 0.0592593 k( 24) = ( 0.1111111 0.3333333 0.4000000), wk = 0.0592593 k( 25) = ( 0.1111111 0.4444444 -0.0000000), wk = 0.0148148 k( 26) = ( 0.1111111 0.4444444 0.2000000), wk = 0.0296296 k( 27) = ( 0.1111111 0.4444444 0.4000000), wk = 0.0296296 k( 28) = ( 0.2222222 0.2222222 0.0000000), wk = 0.0148148 k( 29) = ( 0.2222222 0.2222222 0.2000000), wk = 0.0296296 k( 30) = ( 0.2222222 0.2222222 0.4000000), wk = 0.0296296 k( 31) = ( 0.2222222 0.3333333 0.0000000), wk = 0.0296296 k( 32) = ( 0.2222222 0.3333333 0.2000000), wk = 0.0592593 k( 33) = ( 0.2222222 0.3333333 0.4000000), wk = 0.0592593 k( 34) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0049383 k( 35) = ( 0.3333333 0.3333333 0.2000000), wk = 0.0098765 k( 36) = ( 0.3333333 0.3333333 0.4000000), wk = 0.0098765 Dense grid: 25937 G-vectors FFT dimensions: ( 36, 36, 54) Smooth grid: 10479 G-vectors FFT dimensions: ( 25, 25, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.05 Mb ( 78, 44) NL pseudopotentials 0.06 Mb ( 39, 96) Each V/rho on FFT grid 0.04 Mb ( 2592) Each G-vector array 0.01 Mb ( 723) G-vector shells 0.00 Mb ( 372) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.21 Mb ( 78, 176) Each subspace H/S matrix 0.03 Mb ( 44, 44) Each matrix 0.13 Mb ( 96, 2, 44) Arrays for rho mixing 0.32 Mb ( 2592, 8) Initial potential from superposition of free atoms starting charge 35.99833, renormalised to 36.00000 Starting wfc are 56 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 17.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.1 total cpu time spent up to now is 3.9 secs total energy = -321.74830836 Ry Harris-Foulkes estimate = -322.48032042 Ry estimated scf accuracy < 0.95669247 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 3.1 total cpu time spent up to now is 6.4 secs total energy = -321.87792995 Ry Harris-Foulkes estimate = -322.65974605 Ry estimated scf accuracy < 1.77642739 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.66E-03, avg # of iterations = 2.7 total cpu time spent up to now is 8.3 secs total energy = -322.22637266 Ry Harris-Foulkes estimate = -322.22905049 Ry estimated scf accuracy < 0.00695073 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.93E-05, avg # of iterations = 3.7 total cpu time spent up to now is 10.4 secs total energy = -322.22822508 Ry Harris-Foulkes estimate = -322.22831996 Ry estimated scf accuracy < 0.00040422 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.12E-06, avg # of iterations = 3.6 total cpu time spent up to now is 12.5 secs total energy = -322.22827605 Ry Harris-Foulkes estimate = -322.22831265 Ry estimated scf accuracy < 0.00007735 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.15E-07, avg # of iterations = 2.0 total cpu time spent up to now is 14.1 secs total energy = -322.22828257 Ry Harris-Foulkes estimate = -322.22828476 Ry estimated scf accuracy < 0.00000405 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.13E-08, avg # of iterations = 3.0 total cpu time spent up to now is 16.3 secs total energy = -322.22828402 Ry Harris-Foulkes estimate = -322.22828428 Ry estimated scf accuracy < 0.00000050 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.38E-09, avg # of iterations = 2.5 total cpu time spent up to now is 18.1 secs total energy = -322.22828414 Ry Harris-Foulkes estimate = -322.22828415 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.68E-11, avg # of iterations = 2.2 total cpu time spent up to now is 19.7 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1315 PWs) bands (ev): -45.9079 -45.9079 -45.6022 -45.6022 -19.0154 -19.0154 -18.4168 -18.4168 -11.2607 -11.2607 -10.0232 -10.0232 -9.5727 -9.5727 -9.0979 -9.0979 3.8896 3.8896 7.2496 7.2496 12.7445 12.7445 14.9560 14.9560 15.0220 15.0220 17.6279 17.6279 18.9600 18.9600 19.2018 19.2018 19.2237 19.2237 21.0247 21.0247 21.0372 21.0372 22.0748 22.0748 22.5364 22.5364 25.6873 25.6873 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 0.0000 0.0000 k = 0.0000 0.0000 0.1240 ( 1298 PWs) bands (ev): -45.8793 -45.8793 -45.6321 -45.6321 -18.9449 -18.9449 -18.4610 -18.4610 -11.1090 -11.1090 -9.9818 -9.9818 -9.6175 -9.6175 -9.3727 -9.3727 4.1768 4.1768 6.8127 6.8127 13.3341 13.3341 15.2080 15.2080 15.2666 15.2666 17.4441 17.4441 18.3024 18.3024 18.3566 18.3566 19.4649 19.4649 21.3633 21.3633 21.3851 21.3851 22.8824 22.8824 23.2581 23.2581 26.3291 26.3292 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 0.0108 0.0108 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.2479 ( 1286 PWs) bands (ev): -45.8040 -45.8040 -45.7096 -45.7096 -18.7742 -18.7742 -18.5895 -18.5895 -10.6659 -10.6659 -10.0107 -10.0107 -9.8718 -9.8718 -9.7330 -9.7330 4.9168 4.9168 5.8822 5.8822 14.6895 14.6895 15.9318 15.9318 15.9717 15.9717 16.2442 16.2442 17.0386 17.0386 17.0516 17.0516 21.4037 21.4037 22.2829 22.2829 22.3211 22.3211 23.3329 23.3329 23.4415 23.4415 24.3782 24.3782 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283-0.0000 ( 1315 PWs) bands (ev): -45.9016 -45.9016 -45.5965 -45.5965 -19.0252 -19.0252 -18.4428 -18.4428 -11.2636 -11.2636 -10.1150 -10.1150 -9.6394 -9.6394 -9.1161 -9.1161 4.1841 4.1841 6.9737 6.9737 13.1239 13.1239 15.0825 15.0825 15.2505 15.2505 17.3705 17.3705 18.2449 18.2449 18.3219 18.3219 18.5371 18.5371 21.3618 21.3618 21.9327 21.9327 22.5818 22.5818 23.1971 23.1971 26.3837 26.3837 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 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.1240 ( 1308 PWs) bands (ev): -45.8731 -45.8731 -45.6263 -45.6263 -18.9565 -18.9565 -18.4857 -18.4857 -11.1131 -11.1131 -10.0727 -10.0727 -9.6862 -9.6862 -9.3866 -9.3866 4.4447 4.4447 6.6604 6.6604 13.4587 13.4587 15.3314 15.3314 15.5948 15.5948 16.8795 16.8795 17.6379 17.6379 18.0646 18.0646 19.5596 19.5596 21.5308 21.5308 21.8094 21.8094 23.1053 23.1053 23.5735 23.5735 26.1679 26.1679 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1283 0.2479 ( 1295 PWs) bands (ev): -45.7980 -45.7980 -45.7036 -45.7036 -18.7897 -18.7897 -18.6105 -18.6105 -10.6734 -10.6734 -10.0451 -10.0451 -9.9307 -9.9307 -9.8063 -9.8063 5.1042 5.1042 5.9276 5.9276 14.3166 14.3166 15.5023 15.5023 16.0230 16.0230 16.4843 16.4843 17.0203 17.0203 17.4430 17.4430 21.3960 21.3960 22.2108 22.2108 22.4366 22.4366 22.9593 22.9593 23.5226 23.5226 24.7069 24.7069 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566-0.0000 ( 1319 PWs) bands (ev): -45.8856 -45.8856 -45.5820 -45.5820 -19.0508 -19.0508 -18.5095 -18.5095 -11.2720 -11.2720 -10.3432 -10.3432 -9.7987 -9.7987 -9.1518 -9.1518 4.9083 4.9083 6.4192 6.4192 14.0716 14.0716 15.2043 15.2043 15.5906 15.5906 15.8773 15.8773 17.1012 17.1012 17.9810 17.9810 18.1772 18.1772 22.0231 22.0231 23.3610 23.3610 23.5724 23.5724 24.0228 24.0228 27.3638 27.3639 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.1240 ( 1314 PWs) bands (ev): -45.8573 -45.8573 -45.6117 -45.6117 -18.9862 -18.9862 -18.5487 -18.5487 -11.1249 -11.1249 -10.2997 -10.2997 -9.8499 -9.8499 -9.4108 -9.4108 5.0950 5.0950 6.3131 6.3131 13.9509 13.9509 15.2700 15.2700 15.4792 15.4792 16.3222 16.3222 17.1541 17.1541 17.7397 17.7397 19.0143 19.0143 22.3443 22.3443 22.8245 22.8245 23.2741 23.2741 24.4411 24.4411 26.3485 26.3485 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 0.4348 0.4348 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2566 0.2479 ( 1309 PWs) bands (ev): -45.7825 -45.7825 -45.6887 -45.6887 -18.8303 -18.8303 -18.6633 -18.6633 -10.6999 -10.6999 -10.2306 -10.2306 -9.9793 -9.9793 -9.9652 -9.9652 5.5336 5.5336 5.9966 5.9966 14.0408 14.0408 14.5638 14.5638 16.1223 16.1223 16.9423 16.9423 17.1966 17.1966 17.5174 17.5174 20.6752 20.6752 22.0353 22.0353 23.0678 23.0678 23.1824 23.1824 23.9681 23.9681 25.2068 25.2068 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1308 PWs) bands (ev): -45.8672 -45.8672 -45.5655 -45.5655 -19.0814 -19.0814 -18.5856 -18.5856 -11.2851 -11.2851 -10.5909 -10.5909 -9.9640 -9.9640 -9.1803 -9.1803 5.2774 5.2774 6.4626 6.4626 13.8766 13.8766 14.7774 14.7774 15.0976 15.0976 16.2843 16.2843 16.8914 16.8914 18.0493 18.0493 18.1983 18.1983 23.1698 23.1698 23.6108 23.6108 24.5669 24.5669 25.3306 25.3306 27.2187 27.2188 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.1240 ( 1315 PWs) bands (ev): -45.8391 -45.8391 -45.5951 -45.5951 -19.0215 -19.0215 -18.6208 -18.6208 -11.1437 -11.1437 -10.5461 -10.5461 -10.0178 -10.0178 -9.4283 -9.4283 5.4260 5.4260 6.3959 6.3959 13.8606 13.8606 14.5776 14.5776 15.3649 15.3649 16.4941 16.4941 17.1387 17.1387 17.8042 17.8042 18.7821 18.7821 22.7653 22.7653 23.6290 23.6290 24.2378 24.2378 25.5346 25.5346 26.9928 26.9928 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 0.9834 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.2479 ( 1317 PWs) bands (ev): -45.7648 -45.7648 -45.6716 -45.6716 -18.8773 -18.8773 -18.7244 -18.7244 -10.7489 -10.7489 -10.4622 -10.4622 -10.1355 -10.1355 -9.9725 -9.9725 5.7838 5.7838 6.1610 6.1610 13.9294 13.9294 14.2089 14.2089 16.0752 16.0752 16.8809 16.8809 17.1360 17.1360 17.3924 17.3924 20.3269 20.3269 21.7638 21.7638 24.1257 24.1257 24.2874 24.2874 24.9312 24.9312 25.7510 25.7510 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132-0.0000 ( 1316 PWs) bands (ev): -45.8552 -45.8552 -45.5548 -45.5548 -19.1024 -19.1024 -18.6360 -18.6360 -11.2967 -11.2967 -10.7454 -10.7454 -10.0626 -10.0626 -9.1948 -9.1948 5.0561 5.0561 7.1393 7.1393 12.7146 12.7146 14.6774 14.6774 14.9194 14.9194 16.7850 16.7850 17.6033 17.6033 17.8744 17.8744 18.3930 18.3930 23.1709 23.1709 24.2641 24.2641 25.2049 25.2049 26.6175 26.6175 27.4106 27.4106 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.1240 ( 1329 PWs) bands (ev): -45.8272 -45.8272 -45.5843 -45.5843 -19.0456 -19.0456 -18.6685 -18.6685 -11.1609 -11.1609 -10.6993 -10.6993 -10.1160 -10.1160 -9.4367 -9.4367 5.2462 5.2462 6.9260 6.9260 13.0191 13.0191 14.6795 14.6795 15.1995 15.1995 16.6499 16.6499 17.4418 17.4418 17.9976 17.9976 18.6079 18.6079 22.8637 22.8637 24.4641 24.4641 25.2676 25.2676 26.7196 26.7196 27.3835 27.3836 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 0.0413 0.0413 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.5132 0.2479 ( 1313 PWs) bands (ev): -45.7532 -45.7532 -45.6604 -45.6604 -18.9084 -18.9084 -18.7649 -18.7649 -10.7968 -10.7968 -10.6074 -10.6074 -10.2154 -10.2154 -9.9721 -9.9721 5.7476 5.7476 6.3856 6.3856 13.7326 13.7326 14.4158 14.4158 15.9719 15.9719 16.6675 16.6675 17.0065 17.0065 17.1111 17.1111 20.3192 20.3192 22.0313 22.0313 25.0194 25.0194 25.5974 25.5974 26.1818 26.1818 26.5732 26.5732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925-0.0000 ( 1312 PWs) bands (ev): -45.8904 -45.8904 -45.5864 -45.5864 -19.0430 -19.0430 -18.4889 -18.4889 -11.2688 -11.2688 -10.2740 -10.2740 -9.7527 -9.7527 -9.1435 -9.1435 4.7079 4.7079 6.5491 6.5491 13.8065 13.8065 15.0753 15.0753 15.6259 15.6259 16.6302 16.6302 17.3476 17.3476 17.4648 17.4648 18.3700 18.3700 22.1033 22.1033 22.7576 22.7576 23.3137 23.3137 23.8648 23.8648 27.2475 27.2475 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 0.9905 0.9905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.1240 ( 1316 PWs) bands (ev): -45.8621 -45.8621 -45.6161 -45.6161 -18.9770 -18.9770 -18.5296 -18.5296 -11.1203 -11.1203 -10.2309 -10.2309 -9.8028 -9.8028 -9.4065 -9.4065 4.9162 4.9162 6.3968 6.3968 13.8070 13.8070 15.2629 15.2629 15.9984 15.9984 16.1226 16.1226 17.3134 17.3134 17.4907 17.4907 19.4148 19.4148 21.6571 21.6571 22.9419 22.9419 23.3698 23.3698 23.9975 23.9975 26.3489 26.3489 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 0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.1925 0.2479 ( 1306 PWs) bands (ev): -45.7872 -45.7872 -45.6932 -45.6932 -18.8178 -18.8178 -18.6473 -18.6473 -10.6894 -10.6894 -10.1635 -10.1635 -9.9707 -9.9707 -9.9284 -9.9284 5.4173 5.4173 5.9785 5.9785 14.1042 14.1042 14.8389 14.8389 16.0045 16.0045 16.5985 16.5985 17.2673 17.2673 17.7205 17.7205 21.2896 21.2896 21.6827 21.6827 22.5026 22.5026 23.3610 23.3610 23.6660 23.6660 25.2398 25.2398 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208-0.0000 ( 1311 PWs) bands (ev): -45.8732 -45.8732 -45.5709 -45.5709 -19.0711 -19.0711 -18.5603 -18.5603 -11.2770 -11.2770 -10.5086 -10.5086 -9.9169 -9.9169 -9.1789 -9.1789 5.4254 5.4254 6.1343 6.1343 14.3965 14.3965 14.8111 14.8111 15.3970 15.3970 16.2418 16.2418 16.5383 16.5383 17.2654 17.2654 18.7052 18.7052 22.7720 22.7720 23.8507 23.8507 24.1579 24.1579 24.8776 24.8776 26.9425 26.9425 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 0.9731 0.9731 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.1240 ( 1310 PWs) bands (ev): -45.8450 -45.8450 -45.6005 -45.6005 -19.0095 -19.0095 -18.5967 -18.5967 -11.1326 -11.1326 -10.4627 -10.4627 -9.9709 -9.9709 -9.4315 -9.4315 5.5472 5.5472 6.1226 6.1226 14.3550 14.3550 14.5522 14.5522 15.4708 15.4708 16.3414 16.3414 16.9018 16.9018 17.4586 17.4586 19.3737 19.3737 22.3372 22.3372 23.2799 23.2799 24.2438 24.2438 24.8616 24.8616 26.8350 26.8350 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.3208 0.2479 ( 1312 PWs) bands (ev): -45.7706 -45.7706 -45.6772 -45.6772 -18.8615 -18.8615 -18.7040 -18.7040 -10.7213 -10.7213 -10.3730 -10.3730 -10.0987 -10.0987 -9.9899 -9.9899 5.8021 5.8021 6.0410 6.0410 14.1565 14.1565 14.3102 14.3102 15.8130 15.8130 16.2481 16.2481 17.6263 17.6263 17.7932 17.7932 20.8211 20.8211 21.7134 21.7134 22.6947 22.6947 23.8099 23.8099 24.8052 24.8052 25.9282 25.9282 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491-0.0000 ( 1314 PWs) bands (ev): -45.8580 -45.8580 -45.5573 -45.5573 -19.0970 -19.0970 -18.6232 -18.6232 -11.2856 -11.2856 -10.7049 -10.7049 -10.0522 -10.0522 -9.2052 -9.2052 5.3259 5.3259 6.6786 6.6786 13.2870 13.2870 14.8235 14.8235 15.0423 15.0423 16.5446 16.5446 16.8623 16.8623 17.5843 17.5843 19.0808 19.0808 23.4508 23.4508 23.6516 23.6516 25.0598 25.0598 26.3510 26.3510 26.8944 26.8944 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.1240 ( 1314 PWs) bands (ev): -45.8300 -45.8300 -45.5867 -45.5867 -19.0391 -19.0391 -18.6563 -18.6563 -11.1459 -11.1459 -10.6567 -10.6567 -10.1078 -10.1078 -9.4502 -9.4502 5.4740 5.4740 6.5815 6.5815 13.4979 13.4979 14.8358 14.8358 15.0827 15.0827 16.5526 16.5526 16.8869 16.8869 17.6959 17.6959 19.4809 19.4809 22.7655 22.7655 23.7007 23.7007 25.1497 25.1497 25.9810 25.9810 27.2989 27.2989 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 0.9832 0.9832 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.4491 0.2479 ( 1319 PWs) bands (ev): -45.7559 -45.7559 -45.6631 -45.6631 -18.9007 -18.9007 -18.7545 -18.7545 -10.7626 -10.7626 -10.5532 -10.5532 -10.2251 -10.2251 -10.0000 -10.0000 5.8394 5.8394 6.2914 6.2914 13.9544 13.9544 14.4959 14.4959 15.5926 15.5926 16.2004 16.2004 17.2285 17.2285 17.6167 17.6167 20.6974 20.6974 21.9479 21.9479 23.7702 23.7702 24.8938 24.8938 25.6195 25.6195 26.5890 26.5890 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774-0.0000 ( 1312 PWs) bands (ev): -45.8520 -45.8520 -45.5519 -45.5519 -19.1075 -19.1075 -18.6480 -18.6480 -11.2895 -11.2895 -10.7799 -10.7799 -10.1029 -10.1029 -9.2144 -9.2144 5.1807 5.1807 7.0686 7.0686 12.7687 12.7687 14.6519 14.6519 14.9055 14.9055 16.7712 16.7712 17.1532 17.1532 17.7819 17.7819 19.2564 19.2564 23.3148 23.3148 24.1813 24.1813 24.8191 24.8191 26.9485 26.9485 27.2744 27.2744 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.1240 ( 1315 PWs) bands (ev): -45.8240 -45.8240 -45.5812 -45.5812 -19.0510 -19.0510 -18.6800 -18.6800 -11.1521 -11.1521 -10.7307 -10.7307 -10.1588 -10.1588 -9.4571 -9.4571 5.3555 5.3555 6.8818 6.8818 13.1179 13.1179 14.7730 14.7730 14.9792 14.9792 16.9111 16.9111 16.9918 16.9918 17.5560 17.5560 19.5659 19.5659 22.9851 22.9851 24.2435 24.2435 25.0535 25.0535 26.7543 26.7543 27.3298 27.3298 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1111 0.5774 0.2479 ( 1325 PWs) bands (ev): -45.7502 -45.7502 -45.6575 -45.6575 -18.9163 -18.9163 -18.7748 -18.7748 -10.7839 -10.7839 -10.6226 -10.6226 -10.2678 -10.2678 -10.0031 -10.0031 5.8077 5.8077 6.4105 6.4105 13.8843 13.8843 14.6038 14.6038 15.5217 15.5217 16.3359 16.3359 17.0598 17.0598 17.2633 17.2633 20.7418 20.7418 22.1800 22.1800 24.7311 24.7311 25.4252 25.4252 26.1228 26.1228 26.4253 26.4253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849-0.0000 ( 1316 PWs) bands (ev): -45.8591 -45.8591 -45.5583 -45.5583 -19.0946 -19.0946 -18.6175 -18.6175 -11.2766 -11.2766 -10.6857 -10.6857 -10.0546 -10.0546 -9.2170 -9.2170 5.7531 5.7531 6.1529 6.1529 13.6684 13.6684 14.9912 14.9912 15.7443 15.7443 15.8604 15.8604 16.0205 16.0205 17.7045 17.7045 19.4746 19.4746 23.0243 23.0243 24.0124 24.0124 25.0642 25.0642 25.7579 25.7579 26.8399 26.8402 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.1240 ( 1311 PWs) bands (ev): -45.8311 -45.8311 -45.5877 -45.5877 -19.0364 -19.0364 -18.6509 -18.6509 -11.1343 -11.1343 -10.6352 -10.6352 -10.1126 -10.1126 -9.4646 -9.4646 5.8216 5.8216 6.1784 6.1784 13.8758 13.8758 14.9408 14.9408 15.5176 15.5176 15.6425 15.6425 16.5088 16.5088 17.9512 17.9512 20.0538 20.0538 22.3981 22.3981 23.4389 23.4389 25.1944 25.1944 25.4386 25.4386 27.2352 27.2352 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.3849 0.2479 ( 1323 PWs) bands (ev): -45.7570 -45.7570 -45.6641 -45.6641 -18.8971 -18.8971 -18.7502 -18.7502 -10.7348 -10.7348 -10.5171 -10.5171 -10.2449 -10.2449 -10.0303 -10.0303 5.9511 5.9511 6.1978 6.1978 14.2194 14.2194 14.6767 14.6767 15.4398 15.4398 15.5181 15.5181 17.3480 17.3480 17.9896 17.9896 21.3816 21.3816 21.7444 21.7444 22.8392 22.8392 24.2420 24.2420 25.6375 25.6375 26.6276 26.6276 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 0.2068 0.2068 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132-0.0000 ( 1320 PWs) bands (ev): -45.8500 -45.8500 -45.5500 -45.5500 -19.1101 -19.1101 -18.6548 -18.6548 -11.2721 -11.2721 -10.7972 -10.7972 -10.1466 -10.1466 -9.2441 -9.2441 5.6184 5.6184 6.5540 6.5540 13.4031 13.4031 14.4612 14.4612 15.5196 15.5196 15.5760 15.5760 16.6358 16.6358 18.3116 18.3116 20.2069 20.2069 23.2267 23.2267 24.0233 24.0233 24.3481 24.3481 25.7906 25.7906 27.8014 27.8014 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.1240 ( 1327 PWs) bands (ev): -45.8220 -45.8220 -45.5794 -45.5794 -19.0542 -19.0542 -18.6864 -18.6864 -11.1306 -11.1306 -10.7432 -10.7432 -10.2081 -10.2081 -9.4894 -9.4894 5.7240 5.7240 6.5047 6.5047 13.7054 13.7054 14.5458 14.5458 15.4450 15.4450 15.8222 15.8222 16.4753 16.4753 18.1633 18.1633 20.6217 20.6217 22.8273 22.8273 23.6291 23.6291 24.6897 24.6897 25.8300 25.8300 27.4550 27.4550 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 0.3847 0.3847 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2222 0.5132 0.2479 ( 1330 PWs) bands (ev): -45.7482 -45.7482 -45.6555 -45.6555 -18.9205 -18.9205 -18.7802 -18.7802 -10.7345 -10.7345 -10.6071 -10.6071 -10.3475 -10.3475 -10.0591 -10.0591 5.9569 5.9569 6.3619 6.3619 14.2096 14.2096 14.6987 14.6987 15.4755 15.4755 15.7450 15.7450 16.8115 16.8115 17.6051 17.6051 21.5995 21.5995 22.2877 22.2877 23.5851 23.5851 25.0116 25.0116 25.4033 25.4033 26.2771 26.2771 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1338 PWs) bands (ev): -45.8469 -45.8469 -45.5472 -45.5472 -19.1154 -19.1154 -18.6671 -18.6671 -11.2628 -11.2628 -10.8327 -10.8327 -10.1891 -10.1891 -9.2629 -9.2629 5.9708 5.9708 6.2377 6.2377 14.1222 14.1222 14.2040 14.2040 14.5491 14.5491 16.0045 16.0045 16.3547 16.3547 18.7567 18.7567 21.0125 21.0125 22.9921 22.9921 23.3772 23.3772 24.9349 24.9349 24.9887 24.9887 27.2929 27.2929 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.1240 ( 1341 PWs) bands (ev): -45.8190 -45.8190 -45.5766 -45.5766 -19.0602 -19.0602 -18.6980 -18.6980 -11.1189 -11.1189 -10.7758 -10.7758 -10.2541 -10.2541 -9.5090 -9.5090 5.9928 5.9928 6.2873 6.2873 14.1450 14.1450 14.5861 14.5861 14.7735 14.7735 15.9430 15.9430 16.2758 16.2758 18.3809 18.3809 21.4868 21.4868 22.8464 22.8464 23.0740 23.0740 24.9426 24.9426 25.0419 25.0419 27.0393 27.0393 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 0.1332 0.1332 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.2479 ( 1323 PWs) bands (ev): -45.7450 -45.7450 -45.6525 -45.6525 -18.9282 -18.9282 -18.7897 -18.7897 -10.7003 -10.7003 -10.6251 -10.6251 -10.4171 -10.4171 -10.0897 -10.0897 6.0293 6.0293 6.3688 6.3688 14.2419 14.2419 14.6431 14.6431 15.7730 15.7730 16.1076 16.1076 16.1617 16.1617 17.4024 17.4024 22.4529 22.4529 22.4727 22.4727 23.0824 23.0824 25.1752 25.1752 25.3497 25.3497 25.4624 25.4624 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 22.8209 ev ! total energy = -322.22828414 Ry Harris-Foulkes estimate = -322.22828415 Ry estimated scf accuracy < 3.6E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -7.26973410 Ry hartree contribution = 30.32314885 Ry xc contribution = -94.01706629 Ry ewald contribution = -251.26444006 Ry smearing contrib. (-TS) = -0.00019254 Ry convergence has been achieved in 9 iterations Writing output data file TaN.save init_run : 0.70s CPU 0.76s WALL ( 1 calls) electrons : 17.07s CPU 17.58s WALL ( 1 calls) Called by init_run: wfcinit : 0.58s CPU 0.60s WALL ( 1 calls) potinit : 0.01s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 14.31s CPU 14.75s WALL ( 9 calls) sum_band : 2.44s CPU 2.48s WALL ( 9 calls) v_of_rho : 0.00s CPU 0.02s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.00s CPU 0.02s WALL ( 10 calls) newd : 0.28s CPU 0.28s WALL ( 10 calls) mix_rho : 0.02s CPU 0.01s WALL ( 9 calls) Called by c_bands: init_us_2 : 0.03s CPU 0.02s WALL ( 684 calls) cegterg : 14.07s CPU 14.34s WALL ( 324 calls) Called by sum_band: sum_band:bec : 0.71s CPU 0.72s WALL ( 324 calls) addusdens : 0.10s CPU 0.10s WALL ( 9 calls) Called by *egterg: h_psi : 7.93s CPU 8.19s WALL ( 1260 calls) s_psi : 0.70s CPU 0.72s WALL ( 1260 calls) g_psi : 0.00s CPU 0.01s WALL ( 900 calls) cdiaghg : 5.10s CPU 4.96s WALL ( 1224 calls) cegterg:over : 0.24s CPU 0.32s WALL ( 900 calls) cegterg:upda : 0.19s CPU 0.21s WALL ( 900 calls) cegterg:last : 0.08s CPU 0.10s WALL ( 324 calls) cdiaghg:chol : 0.30s CPU 0.25s WALL ( 1224 calls) cdiaghg:inve : 0.16s CPU 0.13s WALL ( 1224 calls) cdiaghg:para : 0.31s CPU 0.29s WALL ( 2448 calls) Called by h_psi: h_psi:vloc : 6.98s CPU 7.16s WALL ( 1260 calls) h_psi:vnl : 0.96s CPU 1.02s WALL ( 1260 calls) add_vuspsi : 0.52s CPU 0.53s WALL ( 1260 calls) General routines calbec : 0.62s CPU 0.65s WALL ( 1584 calls) fft : 0.06s CPU 0.04s WALL ( 294 calls) ffts : 0.00s CPU 0.01s WALL ( 76 calls) fftw : 7.81s CPU 8.09s WALL ( 182212 calls) interpolate : 0.02s CPU 0.02s WALL ( 76 calls) Parallel routines fft_scatter : 3.72s CPU 3.88s WALL ( 182582 calls) PWSCF : 19.80s CPU 21.66s WALL This run was terminated on: 20:55:57 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=