Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 18: 4:41 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 26 20 6 410 276 48 Max 27 21 7 413 285 51 Sum 955 745 235 14825 10137 1757 bravais-lattice index = 14 lattice parameter (alat) = 7.6269 a.u. unit-cell volume = 239.4239 (a.u.)^3 number of atoms/cell = 3 number of atomic types = 2 number of electrons = 20.00 number of Kohn-Sham states= 28 kinetic-energy cutoff = 46.0000 Ry charge density cutoff = 238.0000 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)= 7.626934 celldm(2)= 1.000000 celldm(3)= 0.623142 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.623142 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.604771 ) PseudoPot. # 1 for Ge read from file: /users/gautes/Pseudo/Ge.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 069ab8842bb693aa9ce6e533f48e0b78 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 1207 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 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) Fe 8.00 55.84500 Fe( 1.00) 24 Sym. Ops., with inversion, found 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 ) ( 0 -1 0 ) ( 0 0 1 ) cart. s( 2) = ( -1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( -1 0 0 ) ( 0 0 1 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 7 120 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 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s( 9) = ( 0.5000000 -0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) 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 ) ( 1 0 0 ) ( 0 0 1 ) cart. s(21) = ( -0.5000000 0.8660254 0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) 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= 48 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1604771), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.3209543), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.4814314), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.6419085), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.8023857), wk = 0.0020408 k( 7) = ( 0.0000000 0.1649572 -0.0000000), wk = 0.0122449 k( 8) = ( 0.0000000 0.1649572 0.1604771), wk = 0.0244898 k( 9) = ( 0.0000000 0.1649572 0.3209543), wk = 0.0244898 k( 10) = ( 0.0000000 0.1649572 0.4814314), wk = 0.0244898 k( 11) = ( 0.0000000 0.1649572 0.6419085), wk = 0.0244898 k( 12) = ( 0.0000000 0.1649572 -0.8023857), wk = 0.0122449 k( 13) = ( 0.0000000 0.3299144 -0.0000000), wk = 0.0122449 k( 14) = ( 0.0000000 0.3299144 0.1604771), wk = 0.0244898 k( 15) = ( 0.0000000 0.3299144 0.3209543), wk = 0.0244898 k( 16) = ( 0.0000000 0.3299144 0.4814314), wk = 0.0244898 k( 17) = ( 0.0000000 0.3299144 0.6419085), wk = 0.0244898 k( 18) = ( 0.0000000 0.3299144 -0.8023857), wk = 0.0122449 k( 19) = ( 0.0000000 0.4948717 -0.0000000), wk = 0.0122449 k( 20) = ( 0.0000000 0.4948717 0.1604771), wk = 0.0244898 k( 21) = ( 0.0000000 0.4948717 0.3209543), wk = 0.0244898 k( 22) = ( 0.0000000 0.4948717 0.4814314), wk = 0.0244898 k( 23) = ( 0.0000000 0.4948717 0.6419085), wk = 0.0244898 k( 24) = ( 0.0000000 0.4948717 -0.8023857), wk = 0.0122449 k( 25) = ( 0.1428571 0.2474358 -0.0000000), wk = 0.0122449 k( 26) = ( 0.1428571 0.2474358 0.1604771), wk = 0.0244898 k( 27) = ( 0.1428571 0.2474358 0.3209543), wk = 0.0244898 k( 28) = ( 0.1428571 0.2474358 0.4814314), wk = 0.0244898 k( 29) = ( 0.1428571 0.2474358 0.6419085), wk = 0.0244898 k( 30) = ( 0.1428571 0.2474358 -0.8023857), wk = 0.0122449 k( 31) = ( 0.1428571 0.4123930 -0.0000000), wk = 0.0244898 k( 32) = ( 0.1428571 0.4123930 0.1604771), wk = 0.0489796 k( 33) = ( 0.1428571 0.4123930 0.3209543), wk = 0.0489796 k( 34) = ( 0.1428571 0.4123930 0.4814314), wk = 0.0489796 k( 35) = ( 0.1428571 0.4123930 0.6419085), wk = 0.0489796 k( 36) = ( 0.1428571 0.4123930 -0.8023857), wk = 0.0244898 k( 37) = ( 0.1428571 0.5773503 -0.0000000), wk = 0.0122449 k( 38) = ( 0.1428571 0.5773503 0.1604771), wk = 0.0244898 k( 39) = ( 0.1428571 0.5773503 0.3209543), wk = 0.0244898 k( 40) = ( 0.1428571 0.5773503 0.4814314), wk = 0.0244898 k( 41) = ( 0.1428571 0.5773503 0.6419085), wk = 0.0244898 k( 42) = ( 0.1428571 0.5773503 -0.8023857), wk = 0.0122449 k( 43) = ( 0.2857143 0.4948717 -0.0000000), wk = 0.0122449 k( 44) = ( 0.2857143 0.4948717 0.1604771), wk = 0.0244898 k( 45) = ( 0.2857143 0.4948717 0.3209543), wk = 0.0244898 k( 46) = ( 0.2857143 0.4948717 0.4814314), wk = 0.0244898 k( 47) = ( 0.2857143 0.4948717 0.6419085), wk = 0.0244898 k( 48) = ( 0.2857143 0.4948717 -0.8023857), wk = 0.0122449 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020408 k( 2) = ( 0.0000000 0.0000000 0.1000000), wk = 0.0040816 k( 3) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040816 k( 4) = ( 0.0000000 0.0000000 0.3000000), wk = 0.0040816 k( 5) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040816 k( 6) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0020408 k( 7) = ( 0.0000000 0.1428571 -0.0000000), wk = 0.0122449 k( 8) = ( 0.0000000 0.1428571 0.1000000), wk = 0.0244898 k( 9) = ( 0.0000000 0.1428571 0.2000000), wk = 0.0244898 k( 10) = ( 0.0000000 0.1428571 0.3000000), wk = 0.0244898 k( 11) = ( 0.0000000 0.1428571 0.4000000), wk = 0.0244898 k( 12) = ( 0.0000000 0.1428571 -0.5000000), wk = 0.0122449 k( 13) = ( 0.0000000 0.2857143 -0.0000000), wk = 0.0122449 k( 14) = ( 0.0000000 0.2857143 0.1000000), wk = 0.0244898 k( 15) = ( 0.0000000 0.2857143 0.2000000), wk = 0.0244898 k( 16) = ( 0.0000000 0.2857143 0.3000000), wk = 0.0244898 k( 17) = ( 0.0000000 0.2857143 0.4000000), wk = 0.0244898 k( 18) = ( 0.0000000 0.2857143 -0.5000000), wk = 0.0122449 k( 19) = ( 0.0000000 0.4285714 -0.0000000), wk = 0.0122449 k( 20) = ( 0.0000000 0.4285714 0.1000000), wk = 0.0244898 k( 21) = ( 0.0000000 0.4285714 0.2000000), wk = 0.0244898 k( 22) = ( 0.0000000 0.4285714 0.3000000), wk = 0.0244898 k( 23) = ( 0.0000000 0.4285714 0.4000000), wk = 0.0244898 k( 24) = ( 0.0000000 0.4285714 -0.5000000), wk = 0.0122449 k( 25) = ( 0.1428571 0.1428571 -0.0000000), wk = 0.0122449 k( 26) = ( 0.1428571 0.1428571 0.1000000), wk = 0.0244898 k( 27) = ( 0.1428571 0.1428571 0.2000000), wk = 0.0244898 k( 28) = ( 0.1428571 0.1428571 0.3000000), wk = 0.0244898 k( 29) = ( 0.1428571 0.1428571 0.4000000), wk = 0.0244898 k( 30) = ( 0.1428571 0.1428571 -0.5000000), wk = 0.0122449 k( 31) = ( 0.1428571 0.2857143 -0.0000000), wk = 0.0244898 k( 32) = ( 0.1428571 0.2857143 0.1000000), wk = 0.0489796 k( 33) = ( 0.1428571 0.2857143 0.2000000), wk = 0.0489796 k( 34) = ( 0.1428571 0.2857143 0.3000000), wk = 0.0489796 k( 35) = ( 0.1428571 0.2857143 0.4000000), wk = 0.0489796 k( 36) = ( 0.1428571 0.2857143 -0.5000000), wk = 0.0244898 k( 37) = ( 0.1428571 0.4285714 -0.0000000), wk = 0.0122449 k( 38) = ( 0.1428571 0.4285714 0.1000000), wk = 0.0244898 k( 39) = ( 0.1428571 0.4285714 0.2000000), wk = 0.0244898 k( 40) = ( 0.1428571 0.4285714 0.3000000), wk = 0.0244898 k( 41) = ( 0.1428571 0.4285714 0.4000000), wk = 0.0244898 k( 42) = ( 0.1428571 0.4285714 -0.5000000), wk = 0.0122449 k( 43) = ( 0.2857143 0.2857143 -0.0000000), wk = 0.0122449 k( 44) = ( 0.2857143 0.2857143 0.1000000), wk = 0.0244898 k( 45) = ( 0.2857143 0.2857143 0.2000000), wk = 0.0244898 k( 46) = ( 0.2857143 0.2857143 0.3000000), wk = 0.0244898 k( 47) = ( 0.2857143 0.2857143 0.4000000), wk = 0.0244898 k( 48) = ( 0.2857143 0.2857143 -0.5000000), wk = 0.0122449 Dense grid: 14825 G-vectors FFT dimensions: ( 40, 40, 24) Smooth grid: 10137 G-vectors FFT dimensions: ( 36, 36, 24) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.04 Mb ( 82, 28) NL pseudopotentials 0.05 Mb ( 41, 82) Each V/rho on FFT grid 0.02 Mb ( 1600) Each G-vector array 0.00 Mb ( 412) G-vector shells 0.00 Mb ( 193) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.14 Mb ( 82, 112) Each subspace H/S matrix 0.01 Mb ( 28, 28) Each matrix 0.07 Mb ( 82, 2, 28) Arrays for rho mixing 0.20 Mb ( 1600, 8) Initial potential from superposition of free atoms starting charge 19.99823, renormalised to 20.00000 Starting wfc are 44 randomized atomic wfcs total cpu time spent up to now is 2.2 secs per-process dynamical memory: 18.2 Mb Self-consistent Calculation iteration # 1 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.3 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 3.89E-04, avg # of iterations = 2.5 total cpu time spent up to now is 5.0 secs total energy = -134.14617341 Ry Harris-Foulkes estimate = -134.20432542 Ry estimated scf accuracy < 0.08645960 Ry iteration # 2 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.32E-04, avg # of iterations = 2.7 total cpu time spent up to now is 6.6 secs total energy = -134.16654256 Ry Harris-Foulkes estimate = -134.17402617 Ry estimated scf accuracy < 0.01269966 Ry iteration # 3 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.35E-05, avg # of iterations = 2.3 total cpu time spent up to now is 8.0 secs total energy = -134.16892633 Ry Harris-Foulkes estimate = -134.17074924 Ry estimated scf accuracy < 0.00372073 Ry iteration # 4 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.86E-05, avg # of iterations = 2.5 total cpu time spent up to now is 9.6 secs total energy = -134.16973465 Ry Harris-Foulkes estimate = -134.17034044 Ry estimated scf accuracy < 0.00185194 Ry iteration # 5 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.26E-06, avg # of iterations = 1.9 total cpu time spent up to now is 10.9 secs total energy = -134.17002785 Ry Harris-Foulkes estimate = -134.17003136 Ry estimated scf accuracy < 0.00002014 Ry iteration # 6 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.01E-07, avg # of iterations = 3.9 total cpu time spent up to now is 13.0 secs total energy = -134.17004375 Ry Harris-Foulkes estimate = -134.17004535 Ry estimated scf accuracy < 0.00000491 Ry iteration # 7 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-08, avg # of iterations = 1.8 total cpu time spent up to now is 14.3 secs total energy = -134.17004453 Ry Harris-Foulkes estimate = -134.17004454 Ry estimated scf accuracy < 0.00000004 Ry iteration # 8 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.81E-10, avg # of iterations = 4.1 total cpu time spent up to now is 16.5 secs total energy = -134.17004458 Ry Harris-Foulkes estimate = -134.17004459 Ry estimated scf accuracy < 0.00000002 Ry iteration # 9 ecut= 46.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.08E-11, avg # of iterations = 2.0 total cpu time spent up to now is 17.9 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 1253 PWs) bands (ev): 0.1699 0.1699 8.7669 8.7669 8.8223 8.8223 10.1563 10.1563 11.4100 11.4100 11.4421 11.4421 11.4719 11.4719 12.8368 12.8368 12.8941 12.8941 13.8276 13.8276 13.8953 13.8953 14.5869 14.5869 16.7195 16.7195 16.7244 16.7244 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.1605 ( 1265 PWs) bands (ev): 0.4127 0.4127 8.9218 8.9218 8.9741 8.9741 10.2936 10.2936 11.3688 11.3688 11.4141 11.4141 11.7081 11.7081 12.6212 12.6212 12.6507 12.6507 13.6797 13.6797 13.7388 13.7388 14.7226 14.7226 16.8228 16.8228 16.8314 16.8314 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.3210 ( 1264 PWs) bands (ev): 1.1366 1.1366 9.3647 9.3647 9.4079 9.4079 10.5025 10.5025 11.1725 11.1725 11.1756 11.1756 12.2691 12.2691 12.2889 12.2889 12.4678 12.4678 13.2991 13.2991 13.3401 13.3401 15.1725 15.1725 17.0665 17.0665 17.1274 17.1274 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.4814 ( 1258 PWs) bands (ev): 2.3283 2.3283 9.9803 9.9803 10.0480 10.0480 10.0559 10.0559 10.7683 10.7683 10.8041 10.8041 12.1086 12.1086 12.1893 12.1893 12.7914 12.7914 12.8142 12.8142 13.4856 13.4856 14.9817 14.9817 16.2565 16.2565 17.4612 17.4615 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 0.6761 0.6761 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000 0.6419 ( 1282 PWs) bands (ev): 3.9609 3.9609 8.2016 8.2016 10.4328 10.4328 10.4719 10.4719 10.7898 10.7898 10.8108 10.8108 12.0800 12.0800 12.1839 12.1839 12.2167 12.2167 12.2267 12.2267 14.3055 14.3055 14.4489 14.4489 17.8161 17.8161 17.9085 17.9085 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.0000-0.8024 ( 1246 PWs) bands (ev): 5.8731 5.8731 6.0870 6.0870 10.3097 10.3097 10.3503 10.3503 11.4205 11.4205 11.5039 11.5039 11.5964 11.5964 11.6748 11.6748 12.0949 12.0949 12.1908 12.1908 14.2165 14.2165 14.8600 14.8600 18.1091 18.1091 18.3155 18.3155 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.0000 ( 1252 PWs) bands (ev): 0.3664 0.3664 8.0852 8.0852 8.8992 8.8992 10.3422 10.3422 11.0658 11.0658 11.3827 11.3827 11.5389 11.5389 12.8168 12.8168 12.8880 12.8880 13.7918 13.7918 13.9077 13.9077 14.8440 14.8440 15.2821 15.2821 15.6225 15.6225 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.1605 ( 1260 PWs) bands (ev): 0.6064 0.6064 8.2699 8.2699 9.0383 9.0383 10.4523 10.4523 11.1090 11.1090 11.3196 11.3196 11.7034 11.7034 12.6247 12.6247 12.6955 12.6955 13.6339 13.6339 13.7670 13.7670 14.9391 14.9391 15.5832 15.5832 15.9404 15.9404 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.3210 ( 1263 PWs) bands (ev): 1.3221 1.3221 8.7827 8.7827 9.4169 9.4169 10.6112 10.6112 10.9985 10.9985 11.0959 11.0959 12.2211 12.2211 12.3531 12.3531 12.5679 12.5679 13.2242 13.2242 13.4115 13.4115 15.1672 15.1672 16.2190 16.2190 16.7425 16.7425 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 0.9979 0.9979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.4814 ( 1265 PWs) bands (ev): 2.5000 2.5000 9.4683 9.4683 9.8599 9.8599 10.0990 10.0990 10.7769 10.7769 10.8774 10.8774 12.1933 12.1933 12.2659 12.2659 12.7458 12.7458 12.9644 12.9644 13.4681 13.4681 15.2662 15.2662 15.6221 15.6221 16.9624 16.9624 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 0.8836 0.8836 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650 0.6419 ( 1268 PWs) bands (ev): 4.1118 4.1118 8.3061 8.3061 9.9589 9.9589 9.9762 9.9762 10.8412 10.8412 11.1176 11.1176 12.1143 12.1143 12.2141 12.2141 12.3798 12.3798 12.5672 12.5672 14.4154 14.4154 14.5617 14.5617 16.1565 16.1565 17.7699 17.7699 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.1650-0.8024 ( 1264 PWs) bands (ev): 5.9242 5.9242 6.3004 6.3004 9.9322 9.9322 10.0037 10.0037 11.1385 11.1385 11.4933 11.4933 11.8918 11.8918 12.0431 12.0431 12.2746 12.2746 12.4443 12.4443 14.4662 14.4662 14.8134 14.8134 16.5624 16.5624 18.2827 18.2827 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.0000 ( 1256 PWs) bands (ev): 0.8840 0.8840 6.8545 6.8545 9.1616 9.1616 10.3483 10.3483 10.6080 10.6080 11.2595 11.2595 11.4503 11.4503 12.7484 12.7484 12.8863 12.8863 13.6896 13.6896 13.9747 13.9747 14.0886 14.0886 14.1533 14.1533 16.3702 16.3702 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.1605 ( 1256 PWs) bands (ev): 1.1153 1.1153 7.0676 7.0676 9.2564 9.2564 10.4412 10.4412 10.7150 10.7150 11.1615 11.1615 11.6061 11.6061 12.6624 12.6624 12.7394 12.7394 13.5410 13.5410 13.8615 13.8615 14.2613 14.2613 14.3785 14.3785 16.5141 16.5141 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 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.3210 ( 1254 PWs) bands (ev): 1.8051 1.8051 7.6687 7.6687 9.4623 9.4623 10.5221 10.5221 10.9017 10.9017 10.9692 10.9692 12.0442 12.0442 12.5813 12.5813 12.6285 12.6285 13.1878 13.1878 13.5780 13.5780 14.4662 14.4662 15.0320 15.0320 16.8776 16.8776 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 0.0023 0.0023 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.4814 ( 1262 PWs) bands (ev): 2.9391 2.9391 8.5195 8.5195 9.5505 9.5505 10.1293 10.1293 10.7893 10.7893 10.9681 10.9681 12.1205 12.1205 12.5881 12.5881 12.8956 12.8956 13.2601 13.2601 13.4300 13.4300 14.6549 14.6549 15.6572 15.6572 15.9291 15.9291 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 0.9921 0.9921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299 0.6419 ( 1259 PWs) bands (ev): 4.4805 4.4805 8.5147 8.5147 9.3804 9.3804 9.4656 9.4656 10.6309 10.6309 11.1965 11.1965 12.1134 12.1134 12.5550 12.5550 12.9851 12.9851 13.0756 13.0756 14.3174 14.3174 14.7311 14.7311 14.8767 14.8767 17.1253 17.1253 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.3299-0.8024 ( 1262 PWs) bands (ev): 6.0336 6.0336 6.8293 6.8293 9.4064 9.4064 9.6925 9.6925 10.6074 10.6074 11.3316 11.3316 12.1221 12.1221 12.5033 12.5033 12.9984 12.9984 13.0598 13.0598 14.5954 14.5954 14.8271 14.8271 14.8995 14.8995 18.1224 18.1224 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.0000 ( 1274 PWs) bands (ev): 1.4273 1.4273 5.9101 5.9101 9.4143 9.4143 9.7594 9.7594 10.8739 10.8739 11.1647 11.1647 11.2546 11.2546 12.6944 12.6944 12.8665 12.8665 13.3820 13.3820 13.6445 13.6445 13.8407 13.8407 14.0337 14.0337 16.8018 16.8018 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 0.9998 0.9998 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.1605 ( 1257 PWs) bands (ev): 1.6463 1.6463 6.1442 6.1442 9.4528 9.4528 9.8914 9.8914 10.9972 10.9972 11.0447 11.0447 11.4056 11.4056 12.7130 12.7130 12.8615 12.8615 13.4722 13.4722 13.5306 13.5306 13.9020 13.9020 13.9536 13.9536 16.8584 16.8584 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 0.8481 0.8481 0.0711 0.0711 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.3210 ( 1264 PWs) bands (ev): 2.2997 2.2997 6.8162 6.8162 9.4734 9.4734 10.1195 10.1195 10.9109 10.9109 11.2560 11.2560 11.7424 11.7424 12.5319 12.5319 13.0734 13.0734 13.2753 13.2753 13.6893 13.6893 14.0046 14.0046 14.0488 14.0488 16.8795 16.8795 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.4814 ( 1261 PWs) bands (ev): 3.3724 3.3724 7.8241 7.8241 9.3478 9.3478 9.9325 9.9325 10.9942 10.9942 11.1865 11.1865 11.7082 11.7082 13.0705 13.0705 13.1692 13.1692 13.3618 13.3618 13.5552 13.5552 14.1735 14.1735 14.9558 14.9558 15.5450 15.5450 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 0.9999 0.9999 0.0124 0.0124 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949 0.6419 ( 1266 PWs) bands (ev): 4.8139 4.8139 8.6513 8.6513 8.9713 8.9713 9.1795 9.1795 10.9298 10.9298 11.1688 11.1688 11.5848 11.5848 12.9242 12.9242 13.5427 13.5427 13.6658 13.6658 14.0350 14.0350 14.2386 14.2386 14.6142 14.6142 16.3552 16.3552 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 0.0306 0.0306 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4949-0.8024 ( 1264 PWs) bands (ev): 6.1134 6.1134 7.2977 7.2977 9.1062 9.1062 9.6227 9.6227 10.6653 10.6653 11.2469 11.2469 11.5377 11.5377 12.8521 12.8521 13.5641 13.5641 13.6380 13.6380 14.1607 14.1607 14.3300 14.3300 14.9237 14.9237 17.3160 17.3160 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 0.0065 0.0065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.0000 ( 1250 PWs) bands (ev): 0.7251 0.7251 7.2509 7.2509 8.9517 8.9517 10.5323 10.5323 10.6042 10.6042 11.2339 11.2339 11.5270 11.5270 12.7382 12.7382 12.9258 12.9258 13.6989 13.6989 13.9650 13.9650 14.1289 14.1289 14.4859 14.4859 16.5466 16.5466 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.1605 ( 1256 PWs) bands (ev): 0.9594 0.9594 7.4556 7.4556 9.0653 9.0653 10.6382 10.6382 10.6972 10.6972 11.1617 11.1617 11.6813 11.6813 12.5171 12.5171 12.8361 12.8361 13.5411 13.5411 13.8452 13.8452 14.3258 14.3258 14.6662 14.6662 16.8316 16.8316 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 0.0343 0.0343 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.3210 ( 1259 PWs) bands (ev): 1.6578 1.6578 8.0274 8.0274 9.3406 9.3406 10.7730 10.7730 10.8263 10.8263 10.9358 10.9358 12.1865 12.1865 12.2611 12.2611 12.7843 12.7843 13.1444 13.1444 13.5405 13.5405 14.6192 14.6192 15.1158 15.1158 17.6188 17.6188 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 0.0357 0.0357 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.4814 ( 1268 PWs) bands (ev): 2.8065 2.8065 8.8075 8.8075 9.5797 9.5797 10.1515 10.1515 10.7592 10.7592 10.9842 10.9842 12.1694 12.1694 12.4707 12.4707 12.8074 12.8074 13.1752 13.1752 13.4604 13.4604 14.8552 14.8552 15.6168 15.6168 15.8127 15.8127 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 0.9305 0.9305 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474 0.6419 ( 1261 PWs) bands (ev): 4.3718 4.3718 8.4565 8.4565 9.4887 9.4887 9.6400 9.6400 10.5986 10.5986 11.2733 11.2733 12.1970 12.1970 12.4633 12.4633 12.7580 12.7580 12.9071 12.9071 14.3530 14.3530 14.7636 14.7636 15.0932 15.0932 16.9269 16.9269 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.2474-0.8024 ( 1266 PWs) bands (ev): 6.0030 6.0030 6.6708 6.6708 9.6300 9.6300 9.6444 9.6444 10.6738 10.6738 11.4484 11.4484 12.2192 12.2192 12.4080 12.4080 12.7250 12.7250 12.8316 12.8316 14.6781 14.6781 14.7076 14.7076 15.2863 15.2863 18.1537 18.1537 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.0000 ( 1257 PWs) bands (ev): 1.2739 1.2739 6.3697 6.3697 8.6249 8.6249 10.4094 10.4094 10.7719 10.7719 11.0632 11.0632 11.4031 11.4031 12.6276 12.6276 12.9893 12.9893 13.2062 13.2062 13.5910 13.5910 14.0405 14.0405 14.1501 14.1501 17.5442 17.5442 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 0.0009 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.1605 ( 1259 PWs) bands (ev): 1.4970 1.4970 6.5921 6.5921 8.7437 8.7437 10.5121 10.5121 10.8779 10.8779 10.9996 10.9996 11.5543 11.5543 12.4422 12.4422 12.9454 12.9454 13.3297 13.3297 13.5603 13.5603 13.9278 13.9278 14.2168 14.2168 17.7272 17.7272 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 0.0085 0.0085 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.3210 ( 1262 PWs) bands (ev): 2.1619 2.1619 7.2232 7.2232 9.0109 9.0109 10.5658 10.5658 10.8811 10.8811 11.1315 11.1315 11.9416 11.9416 12.3344 12.3344 12.9104 12.9104 13.1721 13.1721 13.6627 13.6627 13.8293 13.8293 14.3931 14.3931 17.9288 17.9288 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.4814 ( 1265 PWs) bands (ev): 3.2534 3.2534 8.1359 8.1359 9.2255 9.2255 9.9782 9.9782 11.0435 11.0435 11.1179 11.1179 11.9607 11.9607 12.7704 12.7704 13.0363 13.0363 13.3540 13.3540 13.5076 13.5076 14.1001 14.1001 14.7786 14.7786 15.7232 15.7232 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 0.2932 0.2932 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124 0.6419 ( 1263 PWs) bands (ev): 4.7239 4.7239 8.5800 8.5800 9.0879 9.0879 9.2942 9.2942 10.7047 10.7047 11.3221 11.3221 11.9538 11.9538 12.8810 12.8810 13.2481 13.2481 13.4474 13.4474 14.1276 14.1276 14.2791 14.2791 14.6072 14.6072 15.8218 15.8218 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 0.9720 0.9720 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.4124-0.8024 ( 1268 PWs) bands (ev): 6.0899 6.0899 7.1556 7.1556 9.2743 9.2743 9.5247 9.5247 10.5408 10.5408 11.4076 11.4076 11.9641 11.9641 12.8440 12.8440 13.2808 13.2808 13.5515 13.5515 14.2280 14.2280 14.4368 14.4368 14.6141 14.6141 17.4441 17.4444 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 0.0162 0.0162 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.0000 ( 1260 PWs) bands (ev): 1.5784 1.5784 5.9623 5.9623 8.3459 8.3459 10.5249 10.5249 10.9419 10.9419 10.9846 10.9846 11.2804 11.2804 12.5761 12.5761 12.7765 12.7765 13.0169 13.0169 13.5497 13.5497 14.0646 14.0646 14.0880 14.0880 17.7710 17.7710 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 0.0185 0.0185 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.1605 ( 1254 PWs) bands (ev): 1.7933 1.7933 6.1950 6.1950 8.4839 8.4839 10.5797 10.5797 10.8913 10.8913 11.1134 11.1134 11.3976 11.3976 12.5633 12.5633 12.7982 12.7982 13.0209 13.0209 13.4791 13.4791 13.9470 13.9470 14.1261 14.1261 17.8935 17.8935 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 0.7717 0.7717 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.3210 ( 1256 PWs) bands (ev): 2.4346 2.4346 6.8608 6.8608 8.8014 8.8014 10.4432 10.4432 10.9402 10.9402 11.4002 11.4002 11.6849 11.6849 12.5066 12.5066 12.8635 12.8635 13.3025 13.3025 13.3730 13.3730 13.6994 13.6994 14.1798 14.1798 17.8869 17.8869 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.4814 ( 1261 PWs) bands (ev): 3.4863 3.4863 7.8515 7.8515 9.0629 9.0629 9.8614 9.8614 11.1366 11.1366 11.5028 11.5028 11.5578 11.5578 13.0854 13.0854 13.1628 13.1628 13.3696 13.3696 13.4926 13.4926 13.9329 13.9329 14.2471 14.2471 15.6494 15.6494 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 0.9999 0.9999 0.5556 0.5556 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774 0.6419 ( 1271 PWs) bands (ev): 4.8919 4.8919 8.6203 8.6203 8.9335 8.9335 9.1413 9.1413 11.2202 11.2202 11.2839 11.2839 11.4624 11.4624 13.0721 13.0721 13.4985 13.4985 13.7273 13.7273 13.8907 13.8907 14.2760 14.2760 14.3154 14.3154 15.2460 15.2460 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 0.4479 0.4479 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1429 0.5774-0.8024 ( 1276 PWs) bands (ev): 6.1232 6.1232 7.3609 7.3609 9.1385 9.1385 9.5364 9.5364 10.9422 10.9422 11.3199 11.3199 11.4798 11.4798 13.0004 13.0004 13.4409 13.4409 13.5553 13.5553 14.3217 14.3217 14.3680 14.3680 14.4506 14.4506 16.8795 16.8795 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 0.9824 0.9824 0.0123 0.0123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.0000 ( 1256 PWs) bands (ev): 1.6250 1.6250 6.4081 6.4081 7.4368 7.4368 10.8213 10.8213 11.0325 11.0325 11.0731 11.0731 11.3013 11.3013 12.2298 12.2298 12.5216 12.5216 13.1737 13.1737 13.4254 13.4254 14.0999 14.0999 14.2341 14.2341 19.5799 19.5799 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 0.9943 0.9943 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.1605 ( 1258 PWs) bands (ev): 1.8389 1.8389 6.6280 6.6280 7.6191 7.6191 10.7714 10.7714 11.1127 11.1127 11.1537 11.1537 11.4970 11.4970 12.1634 12.1634 12.5120 12.5120 13.1377 13.1377 13.3634 13.3634 13.9875 13.9875 14.2602 14.2602 19.8617 19.8617 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 0.9999 0.9999 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.3210 ( 1259 PWs) bands (ev): 2.4767 2.4767 7.2473 7.2473 8.1018 8.1018 10.4989 10.4989 11.2267 11.2267 11.3906 11.3906 11.9808 11.9808 12.0731 12.0731 12.6213 12.6213 13.1290 13.1290 13.2923 13.2923 13.7294 13.7294 14.3029 14.3029 18.4003 18.4003 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.4814 ( 1257 PWs) bands (ev): 3.5212 3.5212 8.1288 8.1288 8.6926 8.6926 9.8052 9.8052 11.3306 11.3306 11.4013 11.4013 11.9152 11.9152 12.7468 12.7468 13.0557 13.0557 13.3938 13.3938 13.4437 13.4437 13.5065 13.5065 14.3591 14.3591 15.6216 15.6216 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 0.9994 0.9994 0.9785 0.9785 0.3111 0.3111 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949 0.6419 ( 1268 PWs) bands (ev): 4.9123 4.9123 8.5567 8.5567 8.9936 8.9936 9.1363 9.1363 11.1422 11.1422 11.4055 11.4055 11.9323 11.9323 13.1183 13.1183 13.2356 13.2356 13.4516 13.4516 13.9556 13.9556 14.0449 14.0449 14.3181 14.3181 14.7901 14.7901 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 0.9623 0.9623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2857 0.4949-0.8024 ( 1270 PWs) bands (ev): 6.1204 6.1204 7.3437 7.3437 9.2844 9.2844 9.3847 9.3847 10.9916 10.9916 11.4298 11.4298 11.9555 11.9555 13.0942 13.0942 13.2908 13.2908 13.3478 13.3478 13.6964 13.6964 14.3773 14.3773 14.7428 14.7428 16.0988 16.0988 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 13.4956 ev ! total energy = -134.17004459 Ry Harris-Foulkes estimate = -134.17004459 Ry estimated scf accuracy < 2.1E-09 Ry The total energy is the sum of the following terms: one-electron contribution = 4.69138406 Ry hartree contribution = 21.92996150 Ry xc contribution = -68.43841325 Ry ewald contribution = -92.35264600 Ry smearing contrib. (-TS) = -0.00033089 Ry convergence has been achieved in 9 iterations Writing output data file Fe2Ge.save init_run : 0.66s CPU 0.75s WALL ( 1 calls) electrons : 14.71s CPU 15.79s WALL ( 1 calls) Called by init_run: wfcinit : 0.54s CPU 0.60s WALL ( 1 calls) potinit : 0.00s CPU 0.01s WALL ( 1 calls) Called by electrons: c_bands : 12.07s CPU 13.04s WALL ( 10 calls) sum_band : 2.40s CPU 2.43s WALL ( 10 calls) v_of_rho : 0.00s CPU 0.01s WALL ( 10 calls) v_h : 0.00s CPU 0.00s WALL ( 10 calls) v_xc : 0.00s CPU 0.01s WALL ( 10 calls) newd : 0.24s CPU 0.24s WALL ( 10 calls) mix_rho : 0.00s CPU 0.01s WALL ( 10 calls) Called by c_bands: init_us_2 : 0.07s CPU 0.03s WALL ( 1008 calls) cegterg : 11.63s CPU 11.94s WALL ( 480 calls) Called by sum_band: sum_band:bec : 1.00s CPU 0.99s WALL ( 480 calls) addusdens : 0.07s CPU 0.06s WALL ( 10 calls) Called by *egterg: h_psi : 6.93s CPU 7.19s WALL ( 1769 calls) s_psi : 0.32s CPU 0.35s WALL ( 1769 calls) g_psi : 0.00s CPU 0.01s WALL ( 1241 calls) cdiaghg : 4.10s CPU 4.09s WALL ( 1673 calls) cegterg:over : 0.31s CPU 0.27s WALL ( 1241 calls) cegterg:upda : 0.20s CPU 0.19s WALL ( 1241 calls) cegterg:last : 0.07s CPU 0.09s WALL ( 480 calls) cdiaghg:chol : 0.18s CPU 0.22s WALL ( 1673 calls) cdiaghg:inve : 0.04s CPU 0.06s WALL ( 1673 calls) cdiaghg:para : 0.27s CPU 0.28s WALL ( 3346 calls) Called by h_psi: h_psi:vloc : 6.01s CPU 6.31s WALL ( 1769 calls) h_psi:vnl : 0.91s CPU 0.87s WALL ( 1769 calls) add_vuspsi : 0.45s CPU 0.47s WALL ( 1769 calls) General routines calbec : 0.57s CPU 0.53s WALL ( 2249 calls) fft : 0.03s CPU 0.03s WALL ( 304 calls) ffts : 0.00s CPU 0.01s WALL ( 80 calls) fftw : 6.78s CPU 7.10s WALL ( 173328 calls) interpolate : 0.01s CPU 0.01s WALL ( 80 calls) Parallel routines fft_scatter : 3.35s CPU 3.54s WALL ( 173712 calls) PWSCF : 17.31s CPU 21.29s WALL This run was terminated on: 18: 5: 2 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=