Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:43:23 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 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 13 7 2 647 253 44 Max 14 8 3 664 272 55 Sum 499 265 85 23717 9377 1733 bravais-lattice index = 14 lattice parameter (alat) = 4.7281 a.u. unit-cell volume = 239.2286 (a.u.)^3 number of atoms/cell = 4 number of atomic types = 2 number of electrons = 16.00 number of Kohn-Sham states= 24 kinetic-energy cutoff = 44.0000 Ry charge density cutoff = 325.0000 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)= 4.728094 celldm(2)= 1.000000 celldm(3)= 2.613509 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 2.613509 ) 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 0.382627 ) PseudoPot. # 1 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for 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 B 3.00 10.81100 B( 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 ) ( -1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( -1.3067546 ) 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 ) ( -1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( -1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( 1.3067546 ) 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 ) ( -1.3067546 ) 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 ) ( -1.3067546 ) 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= 57 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.0956568), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.1913137), wk = 0.0017361 k( 4) = ( 0.0000000 0.0962250 -0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0962250 0.0956568), wk = 0.0208333 k( 6) = ( 0.0000000 0.0962250 -0.1913137), wk = 0.0104167 k( 7) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1924501 0.0956568), wk = 0.0208333 k( 9) = ( 0.0000000 0.1924501 -0.1913137), wk = 0.0104167 k( 10) = ( 0.0000000 0.2886751 -0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2886751 0.0956568), wk = 0.0208333 k( 12) = ( 0.0000000 0.2886751 -0.1913137), wk = 0.0104167 k( 13) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3849002 0.0956568), wk = 0.0208333 k( 15) = ( 0.0000000 0.3849002 -0.1913137), wk = 0.0104167 k( 16) = ( 0.0000000 0.4811252 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4811252 0.0956568), wk = 0.0208333 k( 18) = ( 0.0000000 0.4811252 -0.1913137), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5773503 0.0956568), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5773503 -0.1913137), wk = 0.0052083 k( 22) = ( 0.0833333 0.1443376 -0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.1443376 0.0956568), wk = 0.0208333 k( 24) = ( 0.0833333 0.1443376 -0.1913137), wk = 0.0104167 k( 25) = ( 0.0833333 0.2405626 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.2405626 0.0956568), wk = 0.0416667 k( 27) = ( 0.0833333 0.2405626 -0.1913137), wk = 0.0208333 k( 28) = ( 0.0833333 0.3367877 -0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.3367877 0.0956568), wk = 0.0416667 k( 30) = ( 0.0833333 0.3367877 -0.1913137), wk = 0.0208333 k( 31) = ( 0.0833333 0.4330127 -0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.4330127 0.0956568), wk = 0.0416667 k( 33) = ( 0.0833333 0.4330127 -0.1913137), wk = 0.0208333 k( 34) = ( 0.0833333 0.5292377 -0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.5292377 0.0956568), wk = 0.0416667 k( 36) = ( 0.0833333 0.5292377 -0.1913137), wk = 0.0208333 k( 37) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.2886751 0.0956568), wk = 0.0208333 k( 39) = ( 0.1666667 0.2886751 -0.1913137), wk = 0.0104167 k( 40) = ( 0.1666667 0.3849002 -0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.3849002 0.0956568), wk = 0.0416667 k( 42) = ( 0.1666667 0.3849002 -0.1913137), wk = 0.0208333 k( 43) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.4811252 0.0956568), wk = 0.0416667 k( 45) = ( 0.1666667 0.4811252 -0.1913137), wk = 0.0208333 k( 46) = ( 0.1666667 0.5773503 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.5773503 0.0956568), wk = 0.0208333 k( 48) = ( 0.1666667 0.5773503 -0.1913137), wk = 0.0104167 k( 49) = ( 0.2500000 0.4330127 -0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.4330127 0.0956568), wk = 0.0208333 k( 51) = ( 0.2500000 0.4330127 -0.1913137), wk = 0.0104167 k( 52) = ( 0.2500000 0.5292377 -0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.5292377 0.0956568), wk = 0.0416667 k( 54) = ( 0.2500000 0.5292377 -0.1913137), wk = 0.0208333 k( 55) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.5773503 0.0956568), wk = 0.0069444 k( 57) = ( 0.3333333 0.5773503 -0.1913137), wk = 0.0034722 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0017361 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0034722 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0017361 k( 4) = ( 0.0000000 0.0833333 0.0000000), wk = 0.0104167 k( 5) = ( 0.0000000 0.0833333 0.2500000), wk = 0.0208333 k( 6) = ( 0.0000000 0.0833333 -0.5000000), wk = 0.0104167 k( 7) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0104167 k( 8) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0208333 k( 9) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0104167 k( 10) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0104167 k( 11) = ( 0.0000000 0.2500000 0.2500000), wk = 0.0208333 k( 12) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0104167 k( 13) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0104167 k( 14) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0208333 k( 15) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0104167 k( 16) = ( 0.0000000 0.4166667 -0.0000000), wk = 0.0104167 k( 17) = ( 0.0000000 0.4166667 0.2500000), wk = 0.0208333 k( 18) = ( 0.0000000 0.4166667 -0.5000000), wk = 0.0104167 k( 19) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0052083 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0104167 k( 21) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0052083 k( 22) = ( 0.0833333 0.0833333 0.0000000), wk = 0.0104167 k( 23) = ( 0.0833333 0.0833333 0.2500000), wk = 0.0208333 k( 24) = ( 0.0833333 0.0833333 -0.5000000), wk = 0.0104167 k( 25) = ( 0.0833333 0.1666667 -0.0000000), wk = 0.0208333 k( 26) = ( 0.0833333 0.1666667 0.2500000), wk = 0.0416667 k( 27) = ( 0.0833333 0.1666667 -0.5000000), wk = 0.0208333 k( 28) = ( 0.0833333 0.2500000 0.0000000), wk = 0.0208333 k( 29) = ( 0.0833333 0.2500000 0.2500000), wk = 0.0416667 k( 30) = ( 0.0833333 0.2500000 -0.5000000), wk = 0.0208333 k( 31) = ( 0.0833333 0.3333333 0.0000000), wk = 0.0208333 k( 32) = ( 0.0833333 0.3333333 0.2500000), wk = 0.0416667 k( 33) = ( 0.0833333 0.3333333 -0.5000000), wk = 0.0208333 k( 34) = ( 0.0833333 0.4166667 0.0000000), wk = 0.0208333 k( 35) = ( 0.0833333 0.4166667 0.2500000), wk = 0.0416667 k( 36) = ( 0.0833333 0.4166667 -0.5000000), wk = 0.0208333 k( 37) = ( 0.1666667 0.1666667 0.0000000), wk = 0.0104167 k( 38) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0208333 k( 39) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0104167 k( 40) = ( 0.1666667 0.2500000 0.0000000), wk = 0.0208333 k( 41) = ( 0.1666667 0.2500000 0.2500000), wk = 0.0416667 k( 42) = ( 0.1666667 0.2500000 -0.5000000), wk = 0.0208333 k( 43) = ( 0.1666667 0.3333333 -0.0000000), wk = 0.0208333 k( 44) = ( 0.1666667 0.3333333 0.2500000), wk = 0.0416667 k( 45) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0208333 k( 46) = ( 0.1666667 0.4166667 -0.0000000), wk = 0.0104167 k( 47) = ( 0.1666667 0.4166667 0.2500000), wk = 0.0208333 k( 48) = ( 0.1666667 0.4166667 -0.5000000), wk = 0.0104167 k( 49) = ( 0.2500000 0.2500000 0.0000000), wk = 0.0104167 k( 50) = ( 0.2500000 0.2500000 0.2500000), wk = 0.0208333 k( 51) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.0104167 k( 52) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0208333 k( 53) = ( 0.2500000 0.3333333 0.2500000), wk = 0.0416667 k( 54) = ( 0.2500000 0.3333333 -0.5000000), wk = 0.0208333 k( 55) = ( 0.3333333 0.3333333 0.0000000), wk = 0.0034722 k( 56) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0069444 k( 57) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0034722 Dense grid: 23717 G-vectors FFT dimensions: ( 27, 27, 72) Smooth grid: 9377 G-vectors FFT dimensions: ( 20, 20, 54) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.03 Mb ( 72, 24) NL pseudopotentials 0.03 Mb ( 36, 56) Each V/rho on FFT grid 0.02 Mb ( 1458) Each G-vector array 0.01 Mb ( 660) G-vector shells 0.00 Mb ( 337) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.11 Mb ( 72, 96) Each subspace H/S matrix 0.01 Mb ( 24, 24) Each matrix 0.04 Mb ( 56, 2, 24) Arrays for rho mixing 0.18 Mb ( 1458, 8) Check: negative/imaginary core charge= -0.000006 0.000000 Initial potential from superposition of free atoms starting charge 15.99942, renormalised to 16.00000 Starting wfc are 32 randomized atomic wfcs total cpu time spent up to now is 3.7 secs per-process dynamical memory: 7.8 Mb Self-consistent Calculation iteration # 1 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 5.8 secs total energy = -53.66082752 Ry Harris-Foulkes estimate = -54.16371156 Ry estimated scf accuracy < 0.77393602 Ry iteration # 2 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-03, avg # of iterations = 2.1 total cpu time spent up to now is 7.5 secs total energy = -53.82850668 Ry Harris-Foulkes estimate = -54.03562052 Ry estimated scf accuracy < 0.40028053 Ry iteration # 3 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.50E-03, avg # of iterations = 2.1 negative rho (up, down): 4.347E-05 0.000E+00 total cpu time spent up to now is 9.0 secs total energy = -53.91564767 Ry Harris-Foulkes estimate = -53.91646321 Ry estimated scf accuracy < 0.00560565 Ry iteration # 4 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.50E-05, avg # of iterations = 3.5 negative rho (up, down): 1.373E-04 0.000E+00 total cpu time spent up to now is 10.8 secs total energy = -53.91647532 Ry Harris-Foulkes estimate = -53.91646460 Ry estimated scf accuracy < 0.00022901 Ry iteration # 5 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.43E-06, avg # of iterations = 3.9 negative rho (up, down): 1.425E-04 0.000E+00 total cpu time spent up to now is 12.7 secs total energy = -53.91652743 Ry Harris-Foulkes estimate = -53.91654071 Ry estimated scf accuracy < 0.00003059 Ry iteration # 6 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-07, avg # of iterations = 2.0 negative rho (up, down): 1.423E-04 0.000E+00 total cpu time spent up to now is 14.2 secs total energy = -53.91653127 Ry Harris-Foulkes estimate = -53.91653155 Ry estimated scf accuracy < 0.00000065 Ry iteration # 7 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.06E-09, avg # of iterations = 2.2 negative rho (up, down): 1.427E-04 0.000E+00 total cpu time spent up to now is 15.8 secs total energy = -53.91653150 Ry Harris-Foulkes estimate = -53.91653152 Ry estimated scf accuracy < 0.00000006 Ry iteration # 8 ecut= 44.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.81E-10, avg # of iterations = 1.4 negative rho (up, down): 1.428E-04 0.000E+00 total cpu time spent up to now is 17.1 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1143 PWs) bands (ev): -12.9377 -12.9377 -12.6113 -12.6113 -1.3834 -1.3834 0.8818 0.8818 3.5866 3.5866 3.5918 3.5918 3.5997 3.5997 3.6049 3.6049 10.2182 10.2182 15.2612 15.2612 16.6330 16.6330 16.6392 16.6392 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.0957 ( 1148 PWs) bands (ev): -12.8927 -12.8927 -12.6621 -12.6621 -1.1085 -1.1085 0.4688 0.4688 3.5874 3.5874 3.5910 3.5910 3.6004 3.6004 3.6041 3.6041 10.9437 10.9437 14.4264 14.4264 16.6372 16.6384 16.6434 16.6434 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.1913 ( 1142 PWs) bands (ev): -12.7802 -12.7802 -12.7802 -12.7802 -0.3840 -0.3840 -0.3840 -0.3840 3.5893 3.5893 3.5893 3.5893 3.6024 3.6024 3.6024 3.6024 12.6470 12.6470 12.6470 12.6470 16.6487 16.6487 16.6541 16.6547 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.0000 ( 1161 PWs) bands (ev): -12.8016 -12.8016 -12.4804 -12.4804 -1.1947 -1.1947 1.0475 1.0475 3.0118 3.0118 3.0525 3.0525 3.3210 3.3210 3.3492 3.3492 10.4699 10.4699 15.1200 15.1200 16.4607 16.4607 16.5907 16.5907 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962 0.0957 ( 1159 PWs) bands (ev): -12.7572 -12.7572 -12.5303 -12.5303 -0.9227 -0.9227 0.6381 0.6381 3.0213 3.0213 3.0489 3.0489 3.3251 3.3251 3.3452 3.3452 11.1741 11.1741 14.4406 14.4406 16.4905 16.4905 16.5756 16.5756 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0962-0.1913 ( 1162 PWs) bands (ev): -12.6465 -12.6465 -12.6465 -12.6465 -0.2059 -0.2059 -0.2059 -0.2059 3.0373 3.0373 3.0373 3.0373 3.3352 3.3352 3.3352 3.3352 12.8120 12.8120 12.8120 12.8120 16.5363 16.5363 16.5363 16.5363 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.0000 ( 1163 PWs) bands (ev): -12.4002 -12.4002 -12.0950 -12.0950 -0.6346 -0.6346 1.5334 1.5334 1.5681 1.5681 1.6582 1.6582 2.6759 2.6759 2.7247 2.7247 11.1213 11.1213 14.5604 14.5604 16.1097 16.1097 16.4503 16.4503 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925 0.0957 ( 1163 PWs) bands (ev): -12.3579 -12.3579 -12.1422 -12.1422 -0.3738 -0.3738 1.1112 1.1112 1.6093 1.6093 1.6602 1.6602 2.6830 2.6830 2.7175 2.7175 11.7497 11.7497 14.2224 14.2224 16.1162 16.1162 16.3453 16.3453 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1925-0.1913 ( 1172 PWs) bands (ev): -12.2526 -12.2526 -12.2526 -12.2526 0.3105 0.3105 0.3105 0.3105 1.6371 1.6371 1.6371 1.6371 2.7002 2.7002 2.7002 2.7002 13.1227 13.1227 13.1227 13.1227 16.2057 16.2057 16.2057 16.2057 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.0000 ( 1151 PWs) bands (ev): -11.7599 -11.7599 -11.4828 -11.4828 -0.2511 -0.2511 -0.1143 -0.1143 0.2746 0.2746 1.9336 1.9336 1.9952 1.9952 2.2973 2.2973 12.0375 12.0375 13.3505 13.3505 14.9444 14.9444 15.7450 15.7450 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887 0.0957 ( 1168 PWs) bands (ev): -11.7213 -11.7213 -11.5255 -11.5255 -0.2431 -0.2431 -0.1539 -0.1539 0.5514 0.5514 1.9421 1.9421 1.9532 1.9532 1.9864 1.9864 12.4156 12.4156 13.3209 13.3209 15.0683 15.0683 15.7518 15.7518 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2887-0.1913 ( 1176 PWs) bands (ev): -11.6254 -11.6254 -11.6254 -11.6254 -0.2075 -0.2075 -0.2075 -0.2075 1.2142 1.2142 1.2142 1.2142 1.9642 1.9642 1.9642 1.9642 13.0286 13.0286 13.0286 13.0286 15.5516 15.5516 15.5516 15.5516 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.0000 ( 1164 PWs) bands (ev): -10.9469 -10.9469 -10.7145 -10.7145 -2.0606 -2.0606 -1.8808 -1.8808 1.2977 1.2977 1.3667 1.3667 1.4779 1.4779 3.2251 3.2251 11.6150 11.6150 13.0682 13.0682 13.0892 13.0892 15.4263 15.4263 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849 0.0957 ( 1179 PWs) bands (ev): -10.9142 -10.9142 -10.7499 -10.7499 -2.0388 -2.0388 -1.9123 -1.9123 1.3076 1.3076 1.3565 1.3565 1.7106 1.7106 2.9386 2.9386 11.6349 11.6349 12.3651 12.3651 14.1948 14.1948 15.4236 15.4236 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3849-0.1913 ( 1172 PWs) bands (ev): -10.8334 -10.8334 -10.8334 -10.8334 -1.9802 -1.9802 -1.9802 -1.9802 1.3319 1.3319 1.3319 1.3319 2.2985 2.2985 2.2985 2.2985 11.8765 11.8765 11.8765 11.8765 15.1732 15.1732 15.1732 15.1732 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.0000 ( 1176 PWs) bands (ev): -10.1335 -10.1335 -9.9718 -9.9718 -3.5087 -3.5087 -3.2944 -3.2944 0.8809 0.8809 0.9538 0.9538 2.8305 2.8305 3.9975 3.9975 9.9688 9.9688 11.4627 11.4627 13.9716 13.9716 15.1893 15.1893 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811 0.0957 ( 1181 PWs) bands (ev): -10.1103 -10.1103 -9.9960 -9.9960 -3.4813 -3.4813 -3.3299 -3.3299 0.8915 0.8915 0.9431 0.9431 3.0068 3.0068 3.8366 3.8366 10.0273 10.0273 10.9980 10.9980 14.4962 14.4962 15.2135 15.2135 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4811-0.1913 ( 1172 PWs) bands (ev): -10.0536 -10.0536 -10.0536 -10.0536 -3.4096 -3.4096 -3.4096 -3.4096 0.9172 0.9172 0.9172 0.9172 3.4289 3.4289 3.4289 3.4289 10.3528 10.3528 10.3528 10.3528 15.0747 15.0747 15.0747 15.0747 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 1184 PWs) bands (ev): -9.7332 -9.7332 -9.6383 -9.6383 -4.1085 -4.1085 -3.8796 -3.8796 0.7368 0.7368 0.8110 0.8110 3.8739 3.8739 3.9564 3.9564 9.2770 9.2770 10.7388 10.7388 14.3010 14.3010 15.0859 15.0859 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0957 ( 1182 PWs) bands (ev): -9.7192 -9.7192 -9.6521 -9.6521 -4.0791 -4.0791 -3.9175 -3.9175 0.7475 0.7475 0.8000 0.8000 3.9255 3.9255 3.9886 3.9886 9.3123 9.3123 10.2764 10.2764 14.6447 14.6447 15.1320 15.1320 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774-0.1913 ( 1180 PWs) bands (ev): -9.6856 -9.6856 -9.6856 -9.6856 -4.0027 -4.0027 -4.0027 -4.0027 0.7737 0.7737 0.7737 0.7737 3.9999 3.9999 3.9999 3.9999 9.6069 9.6069 9.6069 9.6069 15.0472 15.0472 15.0472 15.0472 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.0000 ( 1165 PWs) bands (ev): -12.5327 -12.5327 -12.2221 -12.2221 -0.8201 -0.8201 1.3737 1.3737 2.0904 2.0904 2.1259 2.1259 2.8158 2.8158 2.8244 2.8244 10.9259 10.9259 14.7703 14.7703 16.5162 16.5162 16.6382 16.6383 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443 0.0957 ( 1169 PWs) bands (ev): -12.4897 -12.4897 -12.2702 -12.2702 -0.5550 -0.5550 0.9664 0.9664 2.1109 2.1109 2.1263 2.1263 2.8165 2.8165 2.8226 2.8226 11.5841 11.5841 14.3460 14.3460 16.5035 16.5035 16.5724 16.5724 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.1443-0.1913 ( 1176 PWs) bands (ev): -12.3825 -12.3825 -12.3825 -12.3825 0.1431 0.1431 0.1431 0.1431 2.1239 2.1239 2.1247 2.1247 2.8186 2.8186 2.8194 2.8194 13.0634 13.0634 13.0637 13.0637 16.5022 16.5022 16.5026 16.5026 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.0000 ( 1173 PWs) bands (ev): -12.0106 -12.0106 -11.7218 -11.7218 -0.0846 -0.0846 0.5708 0.5708 0.6545 0.6545 1.9960 1.9960 2.0015 2.0015 2.0464 2.0464 11.7360 11.7360 13.8837 13.8837 15.6609 15.6609 16.4261 16.4261 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406 0.0957 ( 1169 PWs) bands (ev): -11.9704 -11.9704 -11.7664 -11.7664 0.1427 0.1427 0.5721 0.5721 0.6690 0.6690 1.6504 1.6504 2.0050 2.0050 2.0388 2.0388 12.2546 12.2546 13.7642 13.7642 15.7380 15.7380 16.4048 16.4048 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.2406-0.1913 ( 1180 PWs) bands (ev): -11.8706 -11.8706 -11.8706 -11.8706 0.5128 0.5128 0.5132 0.5132 0.9537 0.9537 0.9541 0.9541 2.0209 2.0209 2.0219 2.0219 13.2262 13.2262 13.2266 13.2266 16.1228 16.1228 16.1235 16.1235 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.0000 ( 1170 PWs) bands (ev): -11.2778 -11.2778 -11.0248 -11.0248 -1.1842 -1.1842 -1.0436 -1.0436 0.9763 0.9763 1.2288 1.2288 1.3050 1.3050 2.8597 2.8597 12.4024 12.4024 12.7902 12.7902 13.8991 13.8991 16.1482 16.1482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368 0.0957 ( 1176 PWs) bands (ev): -11.2423 -11.2423 -11.0635 -11.0635 -1.1692 -1.1692 -1.0710 -1.0710 1.2126 1.2126 1.2411 1.2411 1.3032 1.3032 2.5444 2.5444 12.3838 12.3838 12.7592 12.7592 14.5031 14.5031 16.1217 16.1217 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.3368-0.1913 ( 1178 PWs) bands (ev): -11.1546 -11.1546 -11.1545 -11.1545 -1.1260 -1.1260 -1.1255 -1.1255 1.2630 1.2630 1.2638 1.2638 1.8540 1.8540 1.8540 1.8540 12.5428 12.5428 12.5430 12.5430 15.6924 15.6924 15.6925 15.6926 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.0000 ( 1188 PWs) bands (ev): -10.4410 -10.4410 -10.2445 -10.2445 -2.8052 -2.8052 -2.6184 -2.6184 0.6654 0.6654 0.7547 0.7547 2.2741 2.2741 3.7626 3.7626 10.6703 10.6703 12.1870 12.1870 13.9157 13.9157 15.8765 15.8765 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330 0.0957 ( 1183 PWs) bands (ev): -10.4131 -10.4131 -10.2742 -10.2742 -2.7816 -2.7816 -2.6498 -2.6498 0.6779 0.6779 0.7408 0.7408 2.4814 2.4814 3.5327 3.5327 10.7473 10.7473 11.6889 11.6889 14.7025 14.7025 15.8816 15.8816 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.4330-0.1913 ( 1178 PWs) bands (ev): -10.3446 -10.3446 -10.3445 -10.3445 -2.7197 -2.7197 -2.7194 -2.7194 0.7083 0.7083 0.7091 0.7091 2.9956 2.9956 2.9956 2.9956 11.0779 11.0779 11.0780 11.0780 15.6401 15.6401 15.6405 15.6405 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.0000 ( 1184 PWs) bands (ev): -9.7744 -9.7744 -9.6600 -9.6600 -3.8701 -3.8701 -3.6540 -3.6540 0.3710 0.3710 0.4655 0.4655 3.5588 3.5588 4.2054 4.2054 9.4166 9.4166 10.9806 10.9806 14.6968 14.6968 15.6828 15.6828 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292 0.0957 ( 1182 PWs) bands (ev): -9.7578 -9.7578 -9.6769 -9.6769 -3.8423 -3.8423 -3.6897 -3.6897 0.3844 0.3844 0.4511 0.4511 3.6797 3.6797 4.1434 4.1434 9.4867 9.4867 10.5232 10.5232 15.1267 15.1267 15.7289 15.7289 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0833 0.5292-0.1913 ( 1180 PWs) bands (ev): -9.7175 -9.7175 -9.7173 -9.7173 -3.7701 -3.7701 -3.7699 -3.7699 0.4168 0.4168 0.4175 0.4175 3.9410 3.9410 3.9410 3.9410 9.8383 9.8383 9.8384 9.8384 15.6281 15.6281 15.6286 15.6286 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.0000 ( 1181 PWs) bands (ev): -11.3920 -11.3920 -11.1324 -11.1324 -0.6278 -0.6278 -0.5889 -0.5889 0.8056 0.8056 0.9655 0.9655 1.0248 1.0248 2.7314 2.7314 12.7211 12.7211 12.7278 12.7278 14.2787 14.2787 17.3653 17.3656 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887 0.0957 ( 1179 PWs) bands (ev): -11.3557 -11.3557 -11.1722 -11.1722 -0.6273 -0.6273 -0.6037 -0.6037 0.9719 0.9719 0.9963 0.9963 1.0795 1.0795 2.4080 2.4080 12.7553 12.7553 12.8040 12.8040 14.7898 14.7898 17.3091 17.3093 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.2887-0.1913 ( 1172 PWs) bands (ev): -11.2657 -11.2657 -11.2656 -11.2656 -0.6222 -0.6222 -0.6210 -0.6210 0.9886 0.9886 0.9901 0.9901 1.7034 1.7034 1.7035 1.7035 12.8175 12.8175 12.8179 12.8179 16.1917 16.1917 16.1917 16.1917 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.0000 ( 1185 PWs) bands (ev): -10.6142 -10.6142 -10.4003 -10.4003 -2.0221 -2.0221 -1.9185 -1.9185 0.0686 0.0686 0.1738 0.1738 1.9779 1.9779 3.6123 3.6123 11.2161 11.2161 12.7790 12.7790 13.9739 13.9739 17.4473 17.4473 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849 0.0957 ( 1181 PWs) bands (ev): -10.5839 -10.5839 -10.4328 -10.4328 -2.0101 -2.0101 -1.9372 -1.9372 0.0821 0.0821 0.1562 0.1562 2.1996 2.1996 3.3500 3.3500 11.3226 11.3226 12.2163 12.2163 15.0043 15.0043 17.4184 17.4184 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.3849-0.1913 ( 1178 PWs) bands (ev): -10.5095 -10.5095 -10.5094 -10.5094 -1.9775 -1.9775 -1.9763 -1.9763 0.1163 0.1163 0.1180 0.1180 2.7548 2.7548 2.7548 2.7548 11.6514 11.6514 11.6517 11.6517 16.6070 16.6070 16.6079 16.6079 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.0000 ( 1190 PWs) bands (ev): -9.8492 -9.8492 -9.7060 -9.7060 -3.2517 -3.2517 -3.0837 -3.0837 -0.4715 -0.4715 -0.3367 -0.3367 3.2808 3.2808 4.3483 4.3483 9.7474 9.7474 11.4885 11.4885 15.2594 15.2594 17.2151 17.2151 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811 0.0957 ( 1184 PWs) bands (ev): -9.8286 -9.8286 -9.7273 -9.7273 -3.2301 -3.2301 -3.1115 -3.1115 -0.4533 -0.4533 -0.3581 -0.3581 3.4438 3.4438 4.2022 4.2022 9.8846 9.8846 11.0333 11.0333 15.9486 15.9486 17.2471 17.2471 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.4811-0.1913 ( 1184 PWs) bands (ev): -9.7785 -9.7785 -9.7781 -9.7781 -3.1743 -3.1743 -3.1735 -3.1735 -0.4082 -0.4082 -0.4066 -0.4066 3.8309 3.8309 3.8309 3.8309 10.3304 10.3304 10.3305 10.3305 16.9773 16.9773 16.9788 16.9788 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.0000 ( 1195 PWs) bands (ev): -9.4798 -9.4798 -9.4021 -9.4021 -3.7740 -3.7740 -3.5819 -3.5819 -0.6485 -0.6485 -0.5055 -0.5055 4.2298 4.2298 4.3677 4.3677 9.0745 9.0745 10.9245 10.9245 15.9406 15.9406 17.0499 17.0499 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774 0.0957 ( 1187 PWs) bands (ev): -9.4683 -9.4683 -9.4134 -9.4134 -3.7492 -3.7492 -3.6135 -3.6135 -0.6290 -0.6290 -0.5279 -0.5279 4.2813 4.2813 4.3835 4.3835 9.2098 9.2098 10.4571 10.4571 16.4554 16.4554 17.1176 17.1176 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1667 0.5774-0.1913 ( 1192 PWs) bands (ev): -9.4409 -9.4409 -9.4405 -9.4405 -3.6850 -3.6850 -3.6843 -3.6843 -0.5808 -0.5808 -0.5792 -0.5792 4.3662 4.3662 4.3662 4.3662 9.6864 9.6864 9.6865 9.6865 17.0852 17.0852 17.0868 17.0868 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.0000 ( 1191 PWs) bands (ev): -9.8840 -9.8840 -9.7293 -9.7293 -2.7268 -2.7268 -2.6891 -2.6891 -1.0441 -1.0441 -0.8953 -0.8953 3.1770 3.1770 4.3838 4.3838 9.9393 9.9393 11.7646 11.7646 15.3887 15.3887 18.4863 18.5946 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330 0.0957 ( 1192 PWs) bands (ev): -9.8618 -9.8618 -9.7525 -9.7525 -2.7227 -2.7227 -2.6964 -2.6964 -1.0256 -1.0256 -0.9205 -0.9205 3.3528 3.3528 4.2071 4.2071 10.1105 10.1105 11.3051 11.3051 16.1622 16.1622 18.1527 18.1527 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.4330-0.1913 ( 1190 PWs) bands (ev): -9.8077 -9.8077 -9.8074 -9.8074 -2.7120 -2.7120 -2.7102 -2.7102 -0.9777 -0.9777 -0.9751 -0.9751 3.7793 3.7793 3.7793 3.7793 10.5979 10.5979 10.5981 10.5981 17.3965 17.3965 17.3975 17.3975 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.0000 ( 1193 PWs) bands (ev): -9.3330 -9.3330 -9.2586 -9.2586 -3.2873 -3.2873 -3.1740 -3.1740 -1.6815 -1.6815 -1.4803 -1.4803 4.2987 4.2987 4.7984 4.7984 8.9157 8.9157 11.1109 11.1109 16.6462 16.6462 18.0669 18.0669 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292 0.0957 ( 1195 PWs) bands (ev): -9.3221 -9.3221 -9.2694 -9.2694 -3.2725 -3.2725 -3.1924 -3.1924 -1.6553 -1.6553 -1.5131 -1.5131 4.3896 4.3896 4.7450 4.7450 9.1384 9.1384 10.6313 10.6313 17.2351 17.2351 17.7482 17.7482 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2500 0.5292-0.1913 ( 1190 PWs) bands (ev): -9.2959 -9.2959 -9.2954 -9.2954 -3.2351 -3.2351 -3.2331 -3.2331 -1.5889 -1.5889 -1.5859 -1.5859 4.5861 4.5861 4.5861 4.5861 9.7737 9.7737 9.7738 9.7738 17.4368 17.4368 17.4369 17.4369 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.0000 ( 1197 PWs) bands (ev): -9.1010 -9.1010 -9.1004 -9.1004 -3.0256 -3.0256 -3.0204 -3.0204 -2.4165 -2.4165 -2.1044 -2.1044 4.8841 4.8841 4.8841 4.8841 8.5004 8.5004 11.0159 11.0159 17.2357 17.2357 17.8275 17.8275 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774 0.0957 ( 1185 PWs) bands (ev): -9.1007 -9.1007 -9.1001 -9.1001 -3.0278 -3.0278 -3.0227 -3.0227 -2.3735 -2.3735 -2.1529 -2.1529 4.8981 4.8981 4.8981 4.8981 8.7855 8.7855 10.5136 10.5136 17.3821 17.3821 17.9330 17.9334 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3333 0.5774-0.1913 ( 1212 PWs) bands (ev): -9.1005 -9.1005 -9.0999 -9.0999 -3.0302 -3.0302 -3.0250 -3.0250 -2.2693 -2.2693 -2.2629 -2.2629 4.9117 4.9117 4.9117 4.9117 9.5545 9.5545 9.5547 9.5547 17.0718 17.0718 17.0719 17.0719 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 6.7768 ev ! total energy = -53.91653150 Ry Harris-Foulkes estimate = -53.91653151 Ry estimated scf accuracy < 4.8E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -14.82786292 Ry hartree contribution = 15.98270313 Ry xc contribution = -17.67290834 Ry ewald contribution = -37.39846337 Ry smearing contrib. (-TS) = 0.00000000 Ry convergence has been achieved in 8 iterations Writing output data file BN.save init_run : 1.09s CPU 1.79s WALL ( 1 calls) electrons : 9.05s CPU 13.81s WALL ( 1 calls) Called by init_run: wfcinit : 0.38s CPU 0.71s WALL ( 1 calls) potinit : 0.01s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 8.04s CPU 12.00s WALL ( 8 calls) sum_band : 0.98s CPU 1.00s WALL ( 8 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 9 calls) v_h : 0.00s CPU 0.00s WALL ( 9 calls) v_xc : 0.00s CPU 0.01s WALL ( 9 calls) newd : 0.03s CPU 0.03s WALL ( 9 calls) mix_rho : 0.00s CPU 0.01s WALL ( 8 calls) Called by c_bands: init_us_2 : 0.02s CPU 0.02s WALL ( 969 calls) cegterg : 7.85s CPU 8.18s WALL ( 456 calls) Called by sum_band: sum_band:bec : 0.12s CPU 0.12s WALL ( 456 calls) addusdens : 0.02s CPU 0.02s WALL ( 8 calls) Called by *egterg: h_psi : 4.29s CPU 4.54s WALL ( 1660 calls) s_psi : 0.09s CPU 0.10s WALL ( 1660 calls) g_psi : 0.00s CPU 0.01s WALL ( 1147 calls) cdiaghg : 3.10s CPU 3.24s WALL ( 1603 calls) cegterg:over : 0.22s CPU 0.21s WALL ( 1147 calls) cegterg:upda : 0.18s CPU 0.16s WALL ( 1147 calls) cegterg:last : 0.09s CPU 0.07s WALL ( 456 calls) cdiaghg:chol : 0.21s CPU 0.18s WALL ( 1603 calls) cdiaghg:inve : 0.04s CPU 0.04s WALL ( 1603 calls) cdiaghg:para : 0.22s CPU 0.23s WALL ( 3206 calls) Called by h_psi: h_psi:vloc : 3.92s CPU 4.19s WALL ( 1660 calls) h_psi:vnl : 0.37s CPU 0.35s WALL ( 1660 calls) add_vuspsi : 0.16s CPU 0.13s WALL ( 1660 calls) General routines calbec : 0.24s CPU 0.28s WALL ( 2116 calls) fft : 0.02s CPU 0.02s WALL ( 263 calls) ffts : 0.00s CPU 0.00s WALL ( 68 calls) fftw : 4.47s CPU 4.69s WALL ( 141820 calls) interpolate : 0.00s CPU 0.01s WALL ( 68 calls) Parallel routines fft_scatter : 2.48s CPU 2.59s WALL ( 142151 calls) PWSCF : 11.50s CPU 24.31s WALL This run was terminated on: 15:43:47 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=