Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 16:55: 8 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 Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3D 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 23 13 4 1619 679 108 Max 26 14 5 1636 698 120 Sum 859 499 151 58561 24839 4091 bravais-lattice index = 14 lattice parameter (alat) = 6.1773 a.u. unit-cell volume = 587.0772 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 3 number of electrons = 44.00 number of Kohn-Sham states= 52 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 327.0000 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)= 6.177325 celldm(2)= 1.000000 celldm(3)= 2.875830 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 2.875830 ) 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 0.347726 ) PseudoPot. # 1 for Fe read from file: /users/gautes/Pseudo/Fe.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 1f786298b0c3f78d6037ec413201e537 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1191 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 C read from file: /users/gautes/Pseudo/C.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: de79cff2a1a990998107dfc0a7a38bf3 Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1073 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. # 3 for N read from file: /users/gautes/Pseudo/N.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e87e56825df8daeb07642eb4d268bcfd Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1085 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Fe 8.00 55.84500 Fe( 1.00) C 4.00 12.01070 C( 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 ) ( -1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( -1.4379149 ) 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 ) ( -1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( -1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( 1.4379149 ) 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 ) ( -1.4379149 ) 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 ) ( -1.4379149 ) 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= 28 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.1159086), wk = 0.0066667 k( 3) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1154701 0.1159086), wk = 0.0400000 k( 5) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2309401 0.1159086), wk = 0.0400000 k( 7) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3464102 0.1159086), wk = 0.0400000 k( 9) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4618802 0.1159086), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5773503 0.1159086), wk = 0.0200000 k( 13) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1732051 0.1159086), wk = 0.0400000 k( 15) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2886751 0.1159086), wk = 0.0800000 k( 17) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.4041452 0.1159086), wk = 0.0800000 k( 19) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.5196152 0.1159086), wk = 0.0800000 k( 21) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.3464102 0.1159086), wk = 0.0400000 k( 23) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.4618802 0.1159086), wk = 0.0800000 k( 25) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.5773503 0.1159086), wk = 0.0400000 k( 27) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.5196152 0.1159086), wk = 0.0400000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0033333 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0066667 k( 3) = ( 0.0000000 0.1000000 0.0000000), wk = 0.0200000 k( 4) = ( 0.0000000 0.1000000 0.3333333), wk = 0.0400000 k( 5) = ( 0.0000000 0.2000000 0.0000000), wk = 0.0200000 k( 6) = ( 0.0000000 0.2000000 0.3333333), wk = 0.0400000 k( 7) = ( 0.0000000 0.3000000 -0.0000000), wk = 0.0200000 k( 8) = ( 0.0000000 0.3000000 0.3333333), wk = 0.0400000 k( 9) = ( 0.0000000 0.4000000 0.0000000), wk = 0.0200000 k( 10) = ( 0.0000000 0.4000000 0.3333333), wk = 0.0400000 k( 11) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0100000 k( 12) = ( 0.0000000 -0.5000000 0.3333333), wk = 0.0200000 k( 13) = ( 0.1000000 0.1000000 0.0000000), wk = 0.0200000 k( 14) = ( 0.1000000 0.1000000 0.3333333), wk = 0.0400000 k( 15) = ( 0.1000000 0.2000000 -0.0000000), wk = 0.0400000 k( 16) = ( 0.1000000 0.2000000 0.3333333), wk = 0.0800000 k( 17) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0400000 k( 18) = ( 0.1000000 0.3000000 0.3333333), wk = 0.0800000 k( 19) = ( 0.1000000 0.4000000 -0.0000000), wk = 0.0400000 k( 20) = ( 0.1000000 0.4000000 0.3333333), wk = 0.0800000 k( 21) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0200000 k( 22) = ( 0.2000000 0.2000000 0.3333333), wk = 0.0400000 k( 23) = ( 0.2000000 0.3000000 -0.0000000), wk = 0.0400000 k( 24) = ( 0.2000000 0.3000000 0.3333333), wk = 0.0800000 k( 25) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0200000 k( 26) = ( 0.2000000 0.4000000 0.3333333), wk = 0.0400000 k( 27) = ( 0.3000000 0.3000000 -0.0000000), wk = 0.0200000 k( 28) = ( 0.3000000 0.3000000 0.3333333), wk = 0.0400000 Dense grid: 58561 G-vectors FFT dimensions: ( 36, 36, 108) Smooth grid: 24839 G-vectors FFT dimensions: ( 27, 27, 80) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.16 Mb ( 200, 52) NL pseudopotentials 0.23 Mb ( 100, 152) Each V/rho on FFT grid 0.06 Mb ( 3888) Each G-vector array 0.01 Mb ( 1636) G-vector shells 0.01 Mb ( 739) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.63 Mb ( 200, 208) Each subspace H/S matrix 0.04 Mb ( 52, 52) Each matrix 0.24 Mb ( 152, 2, 52) Arrays for rho mixing 0.47 Mb ( 3888, 8) Check: negative/imaginary core charge= -0.000005 0.000000 Initial potential from superposition of free atoms starting charge 43.99882, renormalised to 44.00000 Starting wfc are 84 randomized atomic wfcs total cpu time spent up to now is 3.4 secs per-process dynamical memory: 28.1 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 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 6.1 secs total energy = -228.22830437 Ry Harris-Foulkes estimate = -229.22782239 Ry estimated scf accuracy < 1.43644349 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 9.3 secs total energy = -226.64061324 Ry Harris-Foulkes estimate = -230.32256354 Ry estimated scf accuracy < 14.48692810 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 12.6 secs total energy = -228.60174249 Ry Harris-Foulkes estimate = -229.14014047 Ry estimated scf accuracy < 2.31380852 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 2.7 total cpu time spent up to now is 15.0 secs total energy = -228.85592871 Ry Harris-Foulkes estimate = -228.90390556 Ry estimated scf accuracy < 0.15928021 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.62E-04, avg # of iterations = 2.6 total cpu time spent up to now is 17.4 secs total energy = -228.86938515 Ry Harris-Foulkes estimate = -228.87573233 Ry estimated scf accuracy < 0.03025476 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.88E-05, avg # of iterations = 2.8 total cpu time spent up to now is 19.8 secs total energy = -228.87303992 Ry Harris-Foulkes estimate = -228.87405640 Ry estimated scf accuracy < 0.00336751 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.65E-06, avg # of iterations = 2.9 total cpu time spent up to now is 22.3 secs total energy = -228.87389340 Ry Harris-Foulkes estimate = -228.87396871 Ry estimated scf accuracy < 0.00026966 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.13E-07, avg # of iterations = 3.2 total cpu time spent up to now is 24.8 secs total energy = -228.87391654 Ry Harris-Foulkes estimate = -228.87394228 Ry estimated scf accuracy < 0.00008217 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.87E-07, avg # of iterations = 2.5 total cpu time spent up to now is 27.2 secs total energy = -228.87393058 Ry Harris-Foulkes estimate = -228.87393129 Ry estimated scf accuracy < 0.00000280 Ry iteration # 10 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29.9 secs total energy = -228.87393102 Ry Harris-Foulkes estimate = -228.87393116 Ry estimated scf accuracy < 0.00000043 Ry iteration # 11 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.82E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32.6 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 3111 PWs) bands (ev): -13.0212 -13.0212 -12.8307 -12.8307 -11.1452 -11.1452 -10.7988 -10.7988 -2.5431 -2.5431 -1.4911 -1.4911 0.4923 0.4923 1.2210 1.2210 1.2264 1.2264 1.7190 1.7190 1.7576 1.7576 1.7682 1.7682 3.5219 3.5219 3.5328 3.5328 5.3855 5.3855 5.4046 5.4046 6.5425 6.5425 6.6339 6.6339 6.6810 6.6810 6.8111 6.8111 6.8139 6.8139 6.8371 6.8371 7.0524 7.0524 7.0878 7.0878 8.8702 8.8702 8.9032 8.9032 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1159 ( 3134 PWs) bands (ev): -12.9787 -12.9787 -12.8841 -12.8841 -11.0541 -11.0541 -10.8817 -10.8817 -2.3358 -2.3358 -1.8333 -1.8333 0.8752 0.8752 1.3221 1.3221 1.3284 1.3284 1.4650 1.4650 1.5782 1.5782 1.5870 1.5870 3.9143 3.9143 3.9214 3.9214 4.7575 4.7575 4.7582 4.7582 6.7045 6.7045 6.7333 6.7333 6.7480 6.7480 6.8006 6.8006 6.8358 6.8358 6.8362 6.8362 7.5787 7.5787 7.5804 7.5804 8.4615 8.4615 8.4860 8.4860 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155-0.0000 ( 3115 PWs) bands (ev): -12.9763 -12.9763 -12.7975 -12.7975 -11.1070 -11.1070 -10.7834 -10.7834 -2.4481 -2.4481 -1.4081 -1.4081 0.3624 0.3624 1.0988 1.0988 1.2026 1.2026 1.4755 1.4755 1.5912 1.5912 1.6955 1.6955 3.5499 3.5499 3.5610 3.5610 5.0137 5.0137 5.2312 5.2312 6.5460 6.5460 6.6541 6.6541 6.7407 6.7407 6.8060 6.8060 6.9366 6.9366 6.9747 6.9747 7.0817 7.0817 7.1152 7.1152 8.7901 8.7901 8.8574 8.8574 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1155 0.1159 ( 3112 PWs) bands (ev): -12.9361 -12.9361 -12.8473 -12.8473 -11.0221 -11.0221 -10.8609 -10.8609 -2.2457 -2.2457 -1.7512 -1.7512 0.7051 0.7051 1.1947 1.1947 1.2251 1.2251 1.2980 1.2980 1.5112 1.5112 1.5359 1.5359 3.8477 3.8477 3.9167 3.9167 4.5361 4.5361 4.6877 4.6877 6.6722 6.6722 6.7378 6.7378 6.7716 6.7716 6.8119 6.8119 6.8778 6.8778 6.9069 6.9069 7.5870 7.5870 7.6128 7.6128 8.3984 8.3984 8.4587 8.4587 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309-0.0000 ( 3105 PWs) bands (ev): -12.8552 -12.8552 -12.7090 -12.7090 -11.0050 -11.0050 -10.7433 -10.7433 -2.1847 -2.1847 -1.1678 -1.1678 0.0353 0.0353 0.7505 0.7505 0.8374 0.8374 1.1470 1.1470 1.2871 1.2871 1.5264 1.5264 3.5459 3.5459 3.6388 3.6388 4.2497 4.2497 4.9053 4.9053 6.4724 6.4724 6.7259 6.7259 6.7610 6.7610 6.9038 6.9038 7.1058 7.1058 7.1337 7.1337 7.2134 7.2134 7.3042 7.3042 8.6407 8.6407 8.7994 8.7994 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9958 0.9958 0.2308 0.2308 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.2309 0.1159 ( 3101 PWs) bands (ev): -12.8218 -12.8218 -12.7490 -12.7490 -10.9369 -10.9369 -10.8064 -10.8064 -1.9948 -1.9948 -1.5193 -1.5193 0.2879 0.2879 0.6272 0.6272 0.9531 0.9531 1.2250 1.2250 1.2408 1.2408 1.4106 1.4106 3.6651 3.6651 3.9190 3.9190 4.0167 4.0167 4.5251 4.5251 6.5518 6.5518 6.6679 6.6679 6.8424 6.8424 6.9258 6.9258 6.9781 6.9781 7.0586 7.0586 7.6593 7.6593 7.6988 7.6988 8.3116 8.3116 8.4222 8.4222 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464-0.0000 ( 3090 PWs) bands (ev): -12.6974 -12.6974 -12.5975 -12.5975 -10.8726 -10.8726 -10.6961 -10.6961 -1.8195 -1.8195 -0.7964 -0.7964 -0.3839 -0.3839 0.1400 0.1400 0.3829 0.3829 0.9295 0.9295 1.0799 1.0799 1.3281 1.3281 3.2176 3.2176 3.7063 3.7063 3.7304 3.7304 4.6132 4.6132 6.3240 6.3240 6.6537 6.6537 6.9289 6.9289 7.0567 7.0567 7.1498 7.1498 7.2287 7.2287 7.3308 7.3308 7.6660 7.6660 8.5894 8.5894 8.7981 8.7981 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 0.9872 0.9872 0.0407 0.0407 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3464 0.1159 ( 3082 PWs) bands (ev): -12.6739 -12.6739 -12.6241 -12.6241 -10.8272 -10.8272 -10.7391 -10.7391 -1.6436 -1.6436 -1.1859 -1.1859 -0.2246 -0.2246 0.0153 0.0153 0.6401 0.6401 0.9153 0.9153 1.1345 1.1345 1.2575 1.2575 3.2830 3.2830 3.5295 3.5295 3.9275 3.9275 4.3584 4.3584 6.4172 6.4172 6.5783 6.5783 6.9717 6.9717 7.0355 7.0355 7.1078 7.1078 7.2120 7.2120 7.6641 7.6641 7.9151 7.9151 8.3422 8.3422 8.3945 8.3945 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 0.9962 0.9962 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619-0.0000 ( 3094 PWs) bands (ev): -12.5587 -12.5587 -12.5090 -12.5090 -10.7538 -10.7538 -10.6662 -10.6662 -1.4588 -1.4588 -0.8135 -0.8135 -0.3397 -0.3397 -0.2348 -0.2348 0.0350 0.0350 0.5592 0.5592 1.0319 1.0319 1.1698 1.1698 2.6352 2.6352 3.5822 3.5822 3.7862 3.7862 4.4428 4.4428 6.1807 6.1807 6.5813 6.5813 7.0828 7.0828 7.1604 7.1604 7.1869 7.1869 7.2271 7.2271 7.3551 7.3551 8.0516 8.0516 8.6328 8.6328 8.8453 8.8453 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 0.9999 0.9999 0.9994 0.9994 0.9886 0.9886 0.0071 0.0071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1159 ( 3088 PWs) bands (ev): -12.5467 -12.5467 -12.5218 -12.5218 -10.7316 -10.7316 -10.6878 -10.6878 -1.2938 -1.2938 -0.8504 -0.8504 -0.6865 -0.6865 -0.4123 -0.4123 0.4264 0.4264 0.6343 0.6343 1.0638 1.0638 1.1325 1.1325 2.7937 2.7937 3.2682 3.2682 3.9286 3.9286 4.2504 4.2504 6.3158 6.3158 6.5069 6.5069 7.1109 7.1109 7.1343 7.1343 7.2234 7.2234 7.3008 7.3008 7.5966 7.5966 8.1826 8.1826 8.3662 8.3662 8.4635 8.4635 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 0.9913 0.9913 0.2782 0.2782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.0000 ( 3098 PWs) bands (ev): -12.4943 -12.4943 -12.4843 -12.4843 -10.6917 -10.6917 -10.6707 -10.6707 -1.2017 -1.2017 -1.1132 -1.1132 -0.2934 -0.2934 -0.1426 -0.1426 0.0936 0.0936 0.1793 0.1793 1.0199 1.0199 1.1048 1.1048 2.3932 2.3932 3.5464 3.5464 3.7983 3.7983 4.3953 4.3953 6.1197 6.1197 6.5500 6.5500 7.1323 7.1323 7.1738 7.1738 7.2138 7.2138 7.2399 7.2399 7.3533 7.3533 8.2085 8.2085 8.6653 8.6653 8.8719 8.8719 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 0.9998 0.9998 0.9957 0.9957 0.9712 0.9712 0.0081 0.0081 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000-0.5774 0.1159 ( 3082 PWs) bands (ev): -12.4918 -12.4918 -12.4868 -12.4868 -10.6865 -10.6865 -10.6760 -10.6760 -1.0453 -1.0453 -0.9841 -0.9841 -0.6342 -0.6342 -0.6094 -0.6094 0.3878 0.3878 0.4796 0.4796 1.0399 1.0399 1.0822 1.0822 2.5898 2.5898 3.1670 3.1670 3.9248 3.9248 4.2170 4.2170 6.2789 6.2789 6.4794 6.4794 7.1799 7.1799 7.1827 7.1827 7.2714 7.2714 7.3260 7.3260 7.5430 7.5430 8.3068 8.3068 8.3532 8.3532 8.5370 8.5370 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 0.9996 0.9996 0.9996 0.9996 0.7698 0.7698 0.0570 0.0570 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732-0.0000 ( 3105 PWs) bands (ev): -12.8932 -12.8932 -12.7366 -12.7366 -11.0370 -11.0370 -10.7555 -10.7555 -2.2687 -2.2687 -1.2463 -1.2463 0.1400 0.1400 0.8833 0.8833 1.0266 1.0266 1.1482 1.1482 1.3789 1.3789 1.5536 1.5536 3.5731 3.5731 3.5992 3.5992 4.5059 4.5059 4.9332 4.9332 6.5464 6.5464 6.6770 6.6770 6.8115 6.8115 6.8447 6.8447 7.0286 7.0286 7.1151 7.1151 7.1605 7.1605 7.2443 7.2443 8.6937 8.6937 8.7883 8.7883 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9999 0.9999 0.9606 0.9606 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.1732 0.1159 ( 3110 PWs) bands (ev): -12.8576 -12.8576 -12.7797 -12.7797 -10.9635 -10.9635 -10.8232 -10.8232 -2.0750 -2.0750 -1.5940 -1.5940 0.4230 0.4230 0.8085 0.8085 1.0465 1.0465 1.2252 1.2252 1.3327 1.3327 1.4275 1.4275 3.7396 3.7396 3.8865 3.8865 4.2123 4.2123 4.5385 4.5385 6.6457 6.6457 6.7218 6.7218 6.7756 6.7756 6.8068 6.8068 6.9716 6.9716 7.0397 7.0397 7.6388 7.6388 7.6635 7.6635 8.3367 8.3367 8.4158 8.4158 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887-0.0000 ( 3079 PWs) bands (ev): -12.7535 -12.7535 -12.6361 -12.6361 -10.9199 -10.9199 -10.7115 -10.7115 -1.9523 -1.9523 -0.9398 -0.9398 -0.2034 -0.2034 0.4102 0.4102 0.5422 0.5422 1.0340 1.0340 1.0651 1.0651 1.3238 1.3238 3.4905 3.4905 3.6162 3.6162 3.8719 3.8719 4.5878 4.5878 6.4756 6.4756 6.7614 6.7614 6.7924 6.7924 6.9601 6.9601 7.1613 7.1613 7.1879 7.1879 7.3012 7.3012 7.5238 7.5238 8.6206 8.6206 8.7365 8.7365 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 0.9999 0.9999 0.9994 0.9994 0.2725 0.2725 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1159 ( 3085 PWs) bands (ev): -12.7262 -12.7262 -12.6677 -12.6677 -10.8661 -10.8661 -10.7620 -10.7620 -1.7720 -1.7720 -1.3096 -1.3096 -0.0028 -0.0028 0.2644 0.2644 0.7633 0.7633 1.0364 1.0364 1.0973 1.0973 1.2402 1.2402 3.5123 3.5123 3.6381 3.6381 3.9318 3.9318 4.3412 4.3412 6.5480 6.5480 6.6896 6.6896 6.8164 6.8164 6.8856 6.8856 7.1063 7.1063 7.1929 7.1929 7.6759 7.6759 7.8159 7.8159 8.3265 8.3265 8.3757 8.3757 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 0.9991 0.9991 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 3081 PWs) bands (ev): -12.6049 -12.6049 -12.5347 -12.5347 -10.7951 -10.7951 -10.6716 -10.6716 -1.5833 -1.5833 -0.5839 -0.5839 -0.5248 -0.5248 -0.0874 -0.0874 0.1864 0.1864 0.7316 0.7316 0.9298 0.9298 1.0997 1.0997 2.9490 2.9490 3.4869 3.4869 3.8168 3.8168 4.3389 4.3389 6.3390 6.3390 6.7178 6.7178 6.9538 6.9538 7.0765 7.0765 7.2050 7.2050 7.2357 7.2357 7.3356 7.3356 7.8947 7.8947 8.6174 8.6174 8.7693 8.7693 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 0.9977 0.9977 0.9787 0.9787 0.0289 0.0289 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041 0.1159 ( 3097 PWs) bands (ev): -12.5881 -12.5881 -12.5531 -12.5531 -10.7636 -10.7636 -10.7019 -10.7019 -1.4155 -1.4155 -0.9690 -0.9690 -0.4463 -0.4463 -0.2177 -0.2177 0.5054 0.5054 0.7472 0.7472 0.9698 0.9698 1.0511 1.0511 3.0469 3.0469 3.3357 3.3357 3.8940 3.8940 4.1704 4.1704 6.4377 6.4377 6.6164 6.6164 6.9699 6.9699 7.0175 7.0175 7.2051 7.2051 7.2742 7.2742 7.6460 7.6460 8.0382 8.0382 8.3634 8.3634 8.4236 8.4236 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 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9977 0.9977 0.7304 0.7304 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196-0.0000 ( 3092 PWs) bands (ev): -12.5022 -12.5022 -12.4776 -12.4776 -10.7038 -10.7038 -10.6594 -10.6594 -1.2556 -1.2556 -0.9456 -0.9456 -0.2741 -0.2741 -0.0762 -0.0762 -0.0648 -0.0648 0.3764 0.3764 0.8879 0.8879 0.9462 0.9462 2.5012 2.5012 3.4034 3.4034 3.9141 3.9141 4.1647 4.1647 6.2348 6.2348 6.6813 6.6813 7.1082 7.1082 7.1547 7.1547 7.1917 7.1917 7.2330 7.2330 7.3365 7.3365 8.1291 8.1291 8.6567 8.6567 8.8104 8.8104 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 0.9999 0.9999 0.9991 0.9991 0.9825 0.9825 0.0272 0.0272 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.5196 0.1159 ( 3085 PWs) bands (ev): -12.4962 -12.4962 -12.4838 -12.4838 -10.6926 -10.6926 -10.6704 -10.6704 -1.1014 -1.1014 -0.8264 -0.8264 -0.6748 -0.6748 -0.4955 -0.4955 0.3892 0.3892 0.5289 0.5289 0.9023 0.9023 0.9300 0.9300 2.6877 2.6877 3.1708 3.1708 3.8968 3.8968 4.0490 4.0490 6.3719 6.3719 6.5741 6.5741 7.1287 7.1287 7.1475 7.1475 7.2415 7.2415 7.2800 7.2800 7.5723 7.5723 8.1400 8.1400 8.4378 8.4378 8.5296 8.5296 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 0.9678 0.9678 0.6390 0.6390 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464-0.0000 ( 3095 PWs) bands (ev): -12.6227 -12.6227 -12.5447 -12.5447 -10.8110 -10.8110 -10.6738 -10.6738 -1.6273 -1.6273 -0.5886 -0.5886 -0.4529 -0.4529 0.0421 0.0421 0.2727 0.2727 0.7835 0.7835 0.8037 0.8037 0.9982 0.9982 3.2578 3.2578 3.4182 3.4182 3.6351 3.6351 4.2849 4.2849 6.5584 6.5584 6.7305 6.7305 6.8469 6.8469 7.0537 7.0537 7.1996 7.1996 7.2398 7.2398 7.3145 7.3145 7.8250 7.8250 8.6574 8.6574 8.6663 8.6663 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 0.9985 0.9985 0.9714 0.9714 0.1233 0.1233 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.3464 0.1159 ( 3098 PWs) bands (ev): -12.6041 -12.6041 -12.5652 -12.5652 -10.7759 -10.7759 -10.7074 -10.7074 -1.4590 -1.4590 -1.0137 -1.0137 -0.2911 -0.2911 -0.0847 -0.0847 0.5690 0.5690 0.7845 0.7845 0.8454 0.8454 0.9337 0.9337 3.2556 3.2556 3.3336 3.3336 3.7912 3.7912 4.1141 4.1141 6.6134 6.6134 6.7346 6.7346 6.8195 6.8195 6.8579 6.8579 7.2076 7.2076 7.2708 7.2708 7.6748 7.6748 7.9668 7.9668 8.3445 8.3445 8.4129 8.4129 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 0.9973 0.9973 0.7774 0.7774 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 3089 PWs) bands (ev): -12.5098 -12.5098 -12.4720 -12.4720 -10.7155 -10.7155 -10.6488 -10.6488 -1.2830 -1.2830 -0.6847 -0.6847 -0.2037 -0.2037 -0.1705 -0.1705 0.0493 0.0493 0.5443 0.5443 0.5559 0.5559 0.7084 0.7084 2.7900 2.7900 3.2667 3.2667 3.5731 3.5731 4.1451 4.1451 6.5099 6.5099 6.8424 6.8424 6.8965 6.8965 7.1825 7.1825 7.2064 7.2064 7.2375 7.2375 7.2955 7.2955 7.9946 7.9946 8.6465 8.6465 8.7065 8.7065 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 0.9996 0.9996 0.9975 0.9975 0.9759 0.9759 0.3616 0.3616 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619 0.1159 ( 3094 PWs) bands (ev): -12.5006 -12.5006 -12.4817 -12.4817 -10.6986 -10.6986 -10.6653 -10.6653 -1.1304 -1.1304 -0.7448 -0.7448 -0.5115 -0.5115 -0.3239 -0.3239 0.4090 0.4090 0.5219 0.5219 0.6543 0.6543 0.6794 0.6794 2.9248 2.9248 3.1676 3.1676 3.6456 3.6456 3.9304 3.9304 6.5880 6.5880 6.7457 6.7457 6.9325 6.9325 7.0139 7.0139 7.2331 7.2331 7.2557 7.2557 7.6241 7.6241 7.9854 7.9854 8.4601 8.4601 8.5175 8.5175 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 0.9824 0.9824 0.9138 0.9138 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774-0.0000 ( 3096 PWs) bands (ev): -12.4596 -12.4596 -12.4500 -12.4500 -10.6681 -10.6681 -10.6496 -10.6496 -0.9720 -0.9720 -0.9555 -0.9555 -0.2633 -0.2633 -0.0549 -0.0549 0.1646 0.1646 0.3000 0.3000 0.4770 0.4770 0.5892 0.5892 2.5668 2.5668 3.2059 3.2059 3.5767 3.5767 4.0886 4.0886 6.4642 6.4642 6.8811 6.8811 7.0339 7.0339 7.1024 7.1024 7.1817 7.1817 7.2912 7.2912 7.3255 7.3255 7.9986 7.9986 8.6608 8.6608 8.7143 8.7143 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 0.9996 0.9996 0.4380 0.4380 0.0589 0.0589 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1159 ( 3087 PWs) bands (ev): -12.4572 -12.4572 -12.4524 -12.4524 -10.6635 -10.6635 -10.6542 -10.6542 -0.8587 -0.8587 -0.8265 -0.8265 -0.5150 -0.5150 -0.4164 -0.4164 0.3028 0.3028 0.4412 0.4412 0.5820 0.5820 0.5994 0.5994 2.7729 2.7729 3.1066 3.1066 3.6053 3.6053 3.8400 3.8400 6.5637 6.5637 6.7447 6.7447 7.0862 7.0862 7.1137 7.1137 7.1693 7.1693 7.2359 7.2359 7.5846 7.5846 7.9389 7.9389 8.5332 8.5332 8.5782 8.5782 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 0.9998 0.9998 0.9785 0.9785 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196-0.0000 ( 3101 PWs) bands (ev): -12.4473 -12.4473 -12.4357 -12.4357 -10.6607 -10.6607 -10.6399 -10.6399 -0.9576 -0.9576 -0.7342 -0.7342 -0.2772 -0.2772 0.0508 0.0508 0.1613 0.1613 0.1956 0.1956 0.3485 0.3485 0.3874 0.3874 2.7302 2.7302 3.1247 3.1247 3.1990 3.1990 4.1432 4.1432 6.7269 6.7269 6.8123 6.8123 6.9954 6.9954 7.0742 7.0742 7.1709 7.1709 7.2599 7.2599 7.4686 7.4686 7.8342 7.8342 8.6484 8.6484 8.6745 8.6745 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 0.9998 0.9998 0.8859 0.8859 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1159 ( 3086 PWs) bands (ev): -12.4445 -12.4445 -12.4386 -12.4386 -10.6555 -10.6555 -10.6451 -10.6451 -0.8440 -0.8440 -0.6936 -0.6936 -0.3138 -0.3138 -0.3095 -0.3095 0.0598 0.0598 0.1972 0.1972 0.5109 0.5109 0.5666 0.5666 2.9559 2.9559 3.0853 3.0853 3.2735 3.2735 3.8013 3.8013 6.7634 6.7634 6.8145 6.8145 6.9890 6.9890 7.0233 7.0233 7.1615 7.1615 7.2311 7.2311 7.6292 7.6292 7.8103 7.8103 8.5637 8.5637 8.5923 8.5923 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 0.9999 0.9999 0.9848 0.9848 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 7.2878 ev ! total energy = -228.87393112 Ry Harris-Foulkes estimate = -228.87393113 Ry estimated scf accuracy < 4.4E-09 Ry The total energy is the sum of the following terms: one-electron contribution = -34.72145007 Ry hartree contribution = 50.81497278 Ry xc contribution = -93.40505773 Ry ewald contribution = -151.56170071 Ry smearing contrib. (-TS) = -0.00069539 Ry convergence has been achieved in 11 iterations Writing output data file FeCN2.save init_run : 1.37s CPU 1.68s WALL ( 1 calls) electrons : 27.35s CPU 29.47s WALL ( 1 calls) Called by init_run: wfcinit : 1.12s CPU 1.16s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 23.02s CPU 24.60s WALL ( 11 calls) sum_band : 3.78s CPU 3.90s WALL ( 11 calls) v_of_rho : 0.04s CPU 0.04s WALL ( 12 calls) v_h : 0.00s CPU 0.00s WALL ( 12 calls) v_xc : 0.04s CPU 0.03s WALL ( 12 calls) newd : 0.49s CPU 0.51s WALL ( 12 calls) mix_rho : 0.02s CPU 0.03s WALL ( 11 calls) Called by c_bands: init_us_2 : 0.06s CPU 0.07s WALL ( 644 calls) cegterg : 22.06s CPU 22.42s WALL ( 308 calls) Called by sum_band: sum_band:bec : 0.78s CPU 0.80s WALL ( 308 calls) addusdens : 0.29s CPU 0.29s WALL ( 11 calls) Called by *egterg: h_psi : 14.05s CPU 14.38s WALL ( 1227 calls) s_psi : 0.91s CPU 0.92s WALL ( 1227 calls) g_psi : 0.02s CPU 0.03s WALL ( 891 calls) cdiaghg : 6.13s CPU 6.15s WALL ( 1199 calls) cegterg:over : 0.52s CPU 0.64s WALL ( 891 calls) cegterg:upda : 0.49s CPU 0.48s WALL ( 891 calls) cegterg:last : 0.23s CPU 0.21s WALL ( 308 calls) cdiaghg:chol : 0.39s CPU 0.36s WALL ( 1199 calls) cdiaghg:inve : 0.24s CPU 0.21s WALL ( 1199 calls) cdiaghg:para : 0.39s CPU 0.35s WALL ( 2398 calls) Called by h_psi: h_psi:vloc : 11.87s CPU 12.07s WALL ( 1227 calls) h_psi:vnl : 2.15s CPU 2.27s WALL ( 1227 calls) add_vuspsi : 1.02s CPU 1.08s WALL ( 1227 calls) General routines calbec : 1.48s CPU 1.54s WALL ( 1535 calls) fft : 0.06s CPU 0.08s WALL ( 356 calls) ffts : 0.02s CPU 0.01s WALL ( 92 calls) fftw : 13.30s CPU 13.51s WALL ( 206460 calls) interpolate : 0.03s CPU 0.03s WALL ( 92 calls) Parallel routines fft_scatter : 5.13s CPU 5.40s WALL ( 206908 calls) PWSCF : 31.24s CPU 37.96s WALL This run was terminated on: 16:55:46 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=