Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 19: 7:14 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 6 4 1 140 76 13 Max 7 5 2 147 91 22 Sum 241 163 55 5179 2961 585 Message from routine sym_rho_init: likely internal error: no G-vectors found Message from routine sym_rho_init: likely internal error: no G-vectors found bravais-lattice index = 14 lattice parameter (alat) = 5.4972 a.u. unit-cell volume = 242.3319 (a.u.)^3 number of atoms/cell = 2 number of atomic types = 1 number of electrons = 8.00 number of Kohn-Sham states= 16 kinetic-energy cutoff = 20.0000 Ry charge density cutoff = 116.0000 Ry convergence threshold = 1.0E-08 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0 0) Non magnetic calculation with spin-orbit celldm(1)= 5.497213 celldm(2)= 1.000000 celldm(3)= 1.684428 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 1.684428 ) 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 0.593673 ) 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 atomic species valence mass pseudopotential Ge 4.00 72.64000 Ge( 1.00) 24 Sym. Ops., with inversion, found (12 have fractional translation) s frac. trans. isym = 1 identity cryst. s( 1) = ( 1 0 0 ) ( 0 1 0 ) ( 0 0 1 ) cart. s( 1) = ( 1.0000000 0.0000000 -0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 2 180 deg rotation - cart. axis [0,0,1] cryst. s( 2) = ( -1 0 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) isym = 3 180 deg rotation - cart. axis [0,1,0] cryst. s( 3) = ( -1 0 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 3) = ( -1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 4 180 deg rotation - cart. axis [1,0,0] cryst. s( 4) = ( 1 0 0 ) ( -1 -1 0 ) ( 0 0 -1 ) cart. s( 4) = ( 1.0000000 -0.0000000 -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 5 60 deg rotation - cryst. axis [0,0,1] cryst. s( 5) = ( 1 1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 5) = ( 0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) isym = 6 60 deg rotation - cryst. axis [0,0,-1] cryst. s( 6) = ( 0 -1 0 ) f =( 0.0000000 ) ( 1 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s( 6) = ( 0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) isym = 7 120 deg rotation - cryst. axis [0,0,1] cryst. s( 7) = ( 0 1 0 ) ( -1 -1 0 ) ( 0 0 1 ) cart. s( 7) = ( -0.5000000 -0.8660254 0.0000000 ) ( 0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 8 120 deg rotation - cryst. axis [0,0,-1] cryst. s( 8) = ( -1 -1 0 ) ( 1 0 0 ) ( 0 0 1 ) cart. s( 8) = ( -0.5000000 0.8660254 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 9 180 deg rotation - cryst. axis [1,-1,0] cryst. s( 9) = ( 0 -1 0 ) f =( 0.0000000 ) ( -1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s( 9) = ( 0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 10 180 deg rotation - cryst. axis [2,1,0] cryst. s(10) = ( 1 1 0 ) f =( 0.0000000 ) ( 0 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(10) = ( 0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 11 180 deg rotation - cryst. axis [0,1,0] cryst. s(11) = ( -1 -1 0 ) ( 0 1 0 ) ( 0 0 -1 ) cart. s(11) = ( -0.5000000 -0.8660254 0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 12 180 deg rotation - cryst. axis [1,1,0] cryst. s(12) = ( 0 1 0 ) ( 1 0 0 ) ( 0 0 -1 ) cart. s(12) = ( -0.5000000 0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 13 inversion cryst. s(13) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s(13) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 14 inv. 180 deg rotation - cart. axis [0,0,1] cryst. s(14) = ( 1 0 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(14) = ( 1.0000000 0.0000000 -0.0000000 ) f =( 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 15 inv. 180 deg rotation - cart. axis [0,1,0] cryst. s(15) = ( 1 0 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(15) = ( 1.0000000 -0.0000000 0.0000000 ) f =( -0.0000000 ) ( 0.0000000 -1.0000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) isym = 16 inv. 180 deg rotation - cart. axis [1,0,0] cryst. s(16) = ( -1 0 0 ) ( 1 1 0 ) ( 0 0 1 ) cart. s(16) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) isym = 17 inv. 60 deg rotation - cryst. axis [0,0,1] cryst. s(17) = ( -1 -1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(17) = ( -0.5000000 0.8660254 -0.0000000 ) f =( 0.0000000 ) ( -0.8660254 -0.5000000 0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 18 inv. 60 deg rotation - cryst. axis [0,0,-1] cryst. s(18) = ( 0 1 0 ) f =( 0.0000000 ) ( -1 -1 0 ) ( 0.0000000 ) ( 0 0 -1 ) ( 0.5000000 ) cart. s(18) = ( -0.5000000 -0.8660254 0.0000000 ) f =( 0.0000000 ) ( 0.8660254 -0.5000000 -0.0000000 ) ( 0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) ( 0.8422138 ) isym = 19 inv. 120 deg rotation - cryst. axis [0,0,1] cryst. s(19) = ( 0 -1 0 ) ( 1 1 0 ) ( 0 0 -1 ) cart. s(19) = ( 0.5000000 0.8660254 -0.0000000 ) ( -0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 20 inv. 120 deg rotation - cryst. axis [0,0,-1] cryst. s(20) = ( 1 1 0 ) ( -1 0 0 ) ( 0 0 -1 ) cart. s(20) = ( 0.5000000 -0.8660254 -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) isym = 21 inv. 180 deg rotation - cryst. axis [1,-1,0] cryst. s(21) = ( 0 1 0 ) f =( 0.0000000 ) ( 1 0 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(21) = ( -0.5000000 0.8660254 -0.0000000 ) f =( -0.0000000 ) ( 0.8660254 0.5000000 -0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) isym = 22 inv. 180 deg rotation - cryst. axis [2,1,0] cryst. s(22) = ( -1 -1 0 ) f =( 0.0000000 ) ( 0 1 0 ) ( 0.0000000 ) ( 0 0 1 ) ( -0.5000000 ) cart. s(22) = ( -0.5000000 -0.8660254 0.0000000 ) f =( -0.0000000 ) ( -0.8660254 0.5000000 0.0000000 ) ( -0.0000000 ) ( 0.0000000 0.0000000 1.0000000 ) ( -0.8422138 ) 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= 42 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.1187347), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.2374694), wk = 0.0040000 k( 4) = ( 0.0000000 0.1154701 -0.0000000), wk = 0.0120000 k( 5) = ( 0.0000000 0.1154701 0.1187347), wk = 0.0240000 k( 6) = ( 0.0000000 0.1154701 0.2374694), wk = 0.0240000 k( 7) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.2309401 0.1187347), wk = 0.0240000 k( 9) = ( 0.0000000 0.2309401 0.2374694), wk = 0.0240000 k( 10) = ( 0.0000000 0.3464102 -0.0000000), wk = 0.0120000 k( 11) = ( 0.0000000 0.3464102 0.1187347), wk = 0.0240000 k( 12) = ( 0.0000000 0.3464102 0.2374694), wk = 0.0240000 k( 13) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0120000 k( 14) = ( 0.0000000 0.4618802 0.1187347), wk = 0.0240000 k( 15) = ( 0.0000000 0.4618802 0.2374694), wk = 0.0240000 k( 16) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0060000 k( 17) = ( 0.0000000 -0.5773503 0.1187347), wk = 0.0120000 k( 18) = ( 0.0000000 -0.5773503 0.2374694), wk = 0.0120000 k( 19) = ( 0.1000000 0.1732051 -0.0000000), wk = 0.0120000 k( 20) = ( 0.1000000 0.1732051 0.1187347), wk = 0.0240000 k( 21) = ( 0.1000000 0.1732051 0.2374694), wk = 0.0240000 k( 22) = ( 0.1000000 0.2886751 -0.0000000), wk = 0.0240000 k( 23) = ( 0.1000000 0.2886751 0.1187347), wk = 0.0480000 k( 24) = ( 0.1000000 0.2886751 0.2374694), wk = 0.0480000 k( 25) = ( 0.1000000 0.4041452 -0.0000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.4041452 0.1187347), wk = 0.0480000 k( 27) = ( 0.1000000 0.4041452 0.2374694), wk = 0.0480000 k( 28) = ( 0.1000000 0.5196152 -0.0000000), wk = 0.0240000 k( 29) = ( 0.1000000 0.5196152 0.1187347), wk = 0.0480000 k( 30) = ( 0.1000000 0.5196152 0.2374694), wk = 0.0480000 k( 31) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0120000 k( 32) = ( 0.2000000 0.3464102 0.1187347), wk = 0.0240000 k( 33) = ( 0.2000000 0.3464102 0.2374694), wk = 0.0240000 k( 34) = ( 0.2000000 0.4618802 -0.0000000), wk = 0.0240000 k( 35) = ( 0.2000000 0.4618802 0.1187347), wk = 0.0480000 k( 36) = ( 0.2000000 0.4618802 0.2374694), wk = 0.0480000 k( 37) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0120000 k( 38) = ( 0.2000000 0.5773503 0.1187347), wk = 0.0240000 k( 39) = ( 0.2000000 0.5773503 0.2374694), wk = 0.0240000 k( 40) = ( 0.3000000 0.5196152 -0.0000000), wk = 0.0120000 k( 41) = ( 0.3000000 0.5196152 0.1187347), wk = 0.0240000 k( 42) = ( 0.3000000 0.5196152 0.2374694), wk = 0.0240000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0020000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0040000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0040000 k( 4) = ( 0.0000000 0.1000000 -0.0000000), wk = 0.0120000 k( 5) = ( 0.0000000 0.1000000 0.2000000), wk = 0.0240000 k( 6) = ( 0.0000000 0.1000000 0.4000000), wk = 0.0240000 k( 7) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0120000 k( 8) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0240000 k( 9) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0240000 k( 10) = ( 0.0000000 0.3000000 0.0000000), wk = 0.0120000 k( 11) = ( 0.0000000 0.3000000 0.2000000), wk = 0.0240000 k( 12) = ( 0.0000000 0.3000000 0.4000000), wk = 0.0240000 k( 13) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0120000 k( 14) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0240000 k( 15) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0240000 k( 16) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0060000 k( 17) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0120000 k( 18) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0120000 k( 19) = ( 0.1000000 0.1000000 -0.0000000), wk = 0.0120000 k( 20) = ( 0.1000000 0.1000000 0.2000000), wk = 0.0240000 k( 21) = ( 0.1000000 0.1000000 0.4000000), wk = 0.0240000 k( 22) = ( 0.1000000 0.2000000 0.0000000), wk = 0.0240000 k( 23) = ( 0.1000000 0.2000000 0.2000000), wk = 0.0480000 k( 24) = ( 0.1000000 0.2000000 0.4000000), wk = 0.0480000 k( 25) = ( 0.1000000 0.3000000 -0.0000000), wk = 0.0240000 k( 26) = ( 0.1000000 0.3000000 0.2000000), wk = 0.0480000 k( 27) = ( 0.1000000 0.3000000 0.4000000), wk = 0.0480000 k( 28) = ( 0.1000000 0.4000000 0.0000000), wk = 0.0240000 k( 29) = ( 0.1000000 0.4000000 0.2000000), wk = 0.0480000 k( 30) = ( 0.1000000 0.4000000 0.4000000), wk = 0.0480000 k( 31) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0120000 k( 32) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0240000 k( 33) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0240000 k( 34) = ( 0.2000000 0.3000000 0.0000000), wk = 0.0240000 k( 35) = ( 0.2000000 0.3000000 0.2000000), wk = 0.0480000 k( 36) = ( 0.2000000 0.3000000 0.4000000), wk = 0.0480000 k( 37) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0120000 k( 38) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0240000 k( 39) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0240000 k( 40) = ( 0.3000000 0.3000000 0.0000000), wk = 0.0120000 k( 41) = ( 0.3000000 0.3000000 0.2000000), wk = 0.0240000 k( 42) = ( 0.3000000 0.3000000 0.4000000), wk = 0.0240000 Dense grid: 5179 G-vectors FFT dimensions: ( 20, 20, 32) Smooth grid: 2961 G-vectors FFT dimensions: ( 15, 15, 27) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.01 Mb ( 26, 16) NL pseudopotentials 0.01 Mb ( 13, 28) Each V/rho on FFT grid 0.01 Mb ( 400) Each G-vector array 0.00 Mb ( 147) G-vector shells 0.00 Mb ( 77) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 0.03 Mb ( 26, 64) Each subspace H/S matrix 0.00 Mb ( 16, 16) Each matrix 0.01 Mb ( 28, 2, 16) Arrays for rho mixing 0.05 Mb ( 400, 8) Initial potential from superposition of free atoms starting charge 7.99860, renormalised to 8.00000 Starting wfc are 16 randomized atomic wfcs total cpu time spent up to now is 2.4 secs per-process dynamical memory: 4.9 Mb Self-consistent Calculation iteration # 1 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.2 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold Davidson diagonalization with overlap ethr = 6.48E-05, avg # of iterations = 2.1 total cpu time spent up to now is 3.2 secs total energy = -23.52567681 Ry Harris-Foulkes estimate = -23.52772759 Ry estimated scf accuracy < 0.00508841 Ry iteration # 2 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.36E-05, avg # of iterations = 1.0 total cpu time spent up to now is 3.4 secs total energy = -23.52584090 Ry Harris-Foulkes estimate = -23.52589907 Ry estimated scf accuracy < 0.00020092 Ry iteration # 3 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.51E-06, avg # of iterations = 1.8 total cpu time spent up to now is 3.8 secs total energy = -23.52586117 Ry Harris-Foulkes estimate = -23.52586098 Ry estimated scf accuracy < 0.00000109 Ry iteration # 4 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.36E-08, avg # of iterations = 2.1 total cpu time spent up to now is 4.2 secs total energy = -23.52586149 Ry Harris-Foulkes estimate = -23.52586148 Ry estimated scf accuracy < 0.00000004 Ry iteration # 5 ecut= 20.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.49E-10, avg # of iterations = 1.4 total cpu time spent up to now is 4.5 secs End of self-consistent calculation k = 0.0000 0.0000 0.0000 ( 373 PWs) bands (ev): -5.2156 -5.2156 -0.0321 -0.0321 2.4526 2.4526 15.9145 15.9145 16.2084 16.2084 17.2772 17.2772 17.8447 17.8447 18.0384 18.0384 occupation numbers 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 0.1187 ( 355 PWs) bands (ev): -4.9678 -4.9678 -1.3625 -1.3625 4.2812 4.2812 14.8654 14.8654 16.0976 16.0976 16.3961 16.3961 17.6290 17.6290 17.9373 17.9373 occupation numbers 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 0.2375 ( 349 PWs) bands (ev): -4.2264 -4.2264 -3.0034 -3.0034 7.4053 7.4053 11.0285 11.0285 16.5918 16.5918 16.9033 16.9033 17.2040 17.2040 17.5280 17.5280 occupation numbers 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 0.1155-0.0000 ( 361 PWs) bands (ev): -4.9797 -4.9797 0.1950 0.1950 2.6934 2.6934 13.7047 13.7047 15.0703 15.0703 16.7233 16.7233 17.2708 17.2708 18.1239 18.1239 occupation numbers 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 0.1155 0.1187 ( 362 PWs) bands (ev): -4.7319 -4.7319 -1.1300 -1.1300 4.5130 4.5130 13.9217 13.9217 14.9405 14.9405 15.2949 15.2949 16.4413 16.4413 17.7169 17.7169 occupation numbers 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 0.1155 0.2375 ( 351 PWs) bands (ev): -3.9908 -3.9908 -2.7686 -2.7686 7.6226 7.6226 11.2120 11.2120 14.5744 14.5744 15.5046 15.5046 15.9331 15.9331 16.8206 16.8206 occupation numbers 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 0.2309-0.0000 ( 365 PWs) bands (ev): -4.2731 -4.2731 0.8700 0.8700 3.4107 3.4107 10.1092 10.1092 13.6341 13.6341 14.2724 14.2724 16.2892 16.2892 17.4903 17.4903 occupation numbers 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 0.2309 0.1187 ( 358 PWs) bands (ev): -4.0253 -4.0253 -0.4352 -0.4352 5.1964 5.1964 10.3577 10.3577 13.3584 13.3584 13.8951 13.8951 15.2339 15.2339 16.8428 16.8428 occupation numbers 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 0.2309 0.2375 ( 361 PWs) bands (ev): -3.2852 -3.2852 -2.0659 -2.0659 8.2239 8.2239 11.0531 11.0531 11.4871 11.4871 12.5726 12.5726 14.5724 14.5724 15.6342 15.6342 occupation numbers 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 0.3464-0.0000 ( 367 PWs) bands (ev): -3.1005 -3.1005 1.9518 1.9518 4.5864 4.5864 6.7443 6.7443 11.3179 11.3179 12.5221 12.5221 13.9586 13.9586 16.5939 16.5940 occupation numbers 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 0.1187 ( 366 PWs) bands (ev): -2.8536 -2.8536 0.7020 0.7020 6.0975 6.0975 7.2036 7.2036 10.2370 10.2370 12.7592 12.7592 14.5604 14.5604 15.8772 15.8772 occupation numbers 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 0.2375 ( 359 PWs) bands (ev): -2.1160 -2.1160 -0.9046 -0.9046 7.4269 7.4269 8.6330 8.6330 9.6728 9.6728 12.8353 12.8353 13.4742 13.4742 14.5839 14.5839 occupation numbers 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 0.4619-0.0000 ( 372 PWs) bands (ev): -1.4884 -1.4884 2.7539 2.7539 4.5233 4.5233 6.1574 6.1574 8.5105 8.5105 11.3095 11.3095 11.8192 11.8192 15.9677 15.9679 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.0099 0.0099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.0000 0.4619 0.1187 ( 368 PWs) bands (ev): -1.2443 -1.2443 2.0871 2.0871 4.0568 4.0568 7.2558 7.2558 8.0859 8.0859 12.0526 12.0526 12.6976 12.6976 15.2243 15.2243 occupation numbers 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 0.4619 0.2375 ( 368 PWs) bands (ev): -0.5178 -0.5178 0.6570 0.6570 4.5919 4.5919 5.7514 5.7514 10.9326 10.9326 12.7710 12.7710 13.4472 13.4472 13.9207 13.9207 occupation numbers 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 ( 366 PWs) bands (ev): 0.0606 0.0606 1.2923 1.2923 5.6035 5.6035 6.4455 6.4455 7.4359 7.4359 9.6443 9.6443 11.5771 11.5771 15.7487 15.7493 occupation numbers 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 = 0.0000-0.5774 0.1187 ( 368 PWs) bands (ev): 0.2942 0.2942 1.4884 1.4884 4.2116 4.2116 5.3271 5.3271 9.2877 9.2877 11.1609 11.1609 11.8244 11.8244 14.9992 14.9992 occupation numbers 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 0.2375 ( 372 PWs) bands (ev): 0.9653 0.9653 1.7202 1.7202 3.0726 3.0726 3.8216 3.8216 11.9662 11.9662 12.5502 12.5502 13.2190 13.2190 13.6921 13.6921 occupation numbers 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 0.1732-0.0000 ( 362 PWs) bands (ev): -4.5084 -4.5084 0.6464 0.6464 3.1725 3.1725 11.6176 11.6176 12.6658 12.6658 16.0443 16.0443 16.6648 16.6648 16.9190 16.9190 occupation numbers 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 = 0.1000 0.1732 0.1187 ( 361 PWs) bands (ev): -4.2607 -4.2607 -0.6661 -0.6661 4.9723 4.9723 11.8535 11.8535 12.8621 12.8621 14.6437 14.6437 15.8025 15.8025 16.1552 16.1552 occupation numbers 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 = 0.1000 0.1732 0.2375 ( 355 PWs) bands (ev): -3.5201 -3.5201 -2.2997 -2.2997 8.0400 8.0400 11.5019 11.5019 12.5285 12.5285 13.2056 13.2056 14.4201 14.4201 14.9513 14.9513 occupation numbers 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 = 0.1000 0.2887-0.0000 ( 365 PWs) bands (ev): -3.5682 -3.5682 1.5317 1.5317 4.1208 4.1208 8.4678 8.4678 10.8714 10.8714 13.4089 13.4089 15.1395 15.1395 15.5676 15.5676 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.1869 0.1869 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.2887 0.1187 ( 365 PWs) bands (ev): -3.3209 -3.3209 0.2524 0.2524 5.8437 5.8437 8.7458 8.7458 10.9772 10.9772 12.3193 12.3193 14.5210 14.5210 15.5484 15.5484 occupation numbers 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 = 0.1000 0.2887 0.2375 ( 361 PWs) bands (ev): -2.5821 -2.5821 -1.3666 -1.3666 8.5341 8.5341 9.7535 9.7535 10.2731 10.2731 11.8657 11.8657 12.8686 12.8686 13.5152 13.5152 occupation numbers 1.0000 1.0000 1.0000 1.0000 0.0018 0.0018 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.1000 0.4041-0.0000 ( 370 PWs) bands (ev): -2.1709 -2.1709 2.7044 2.7044 5.4387 5.4387 5.5509 5.5509 9.4859 9.4859 10.7996 10.7996 12.6684 12.6684 14.6738 14.6738 occupation numbers 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 0.4041 0.1187 ( 365 PWs) bands (ev): -1.9248 -1.9248 1.5707 1.5707 5.4096 5.4096 7.3985 7.3985 8.7744 8.7744 10.5391 10.5391 13.4378 13.4378 14.3099 14.3099 occupation numbers 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 0.4041 0.2375 ( 368 PWs) bands (ev): -1.1917 -1.1917 0.0069 0.0069 6.1105 6.1105 7.2818 7.2818 10.1774 10.1774 11.2347 11.2347 12.2035 12.2035 13.8099 13.8099 occupation numbers 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 0.5196-0.0000 ( 368 PWs) bands (ev): -0.3982 -0.3982 2.1167 2.1167 5.1229 5.1229 7.1430 7.1430 7.3897 7.3897 9.7987 9.7987 10.3077 10.3077 14.2193 14.2193 occupation numbers 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 = 0.1000 0.5196 0.1187 ( 368 PWs) bands (ev): -0.1589 -0.1589 2.1958 2.1958 3.9355 3.9355 6.2197 6.2197 8.8359 8.8359 10.1061 10.1061 11.7906 11.7906 13.3724 13.3724 occupation numbers 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 0.5196 0.2375 ( 368 PWs) bands (ev): 0.5450 0.5450 1.6069 1.6069 3.6334 3.6334 4.6862 4.6862 10.3582 10.3582 11.4817 11.4817 12.2671 12.2671 13.9862 13.9862 occupation numbers 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 = 0.2000 0.3464-0.0000 ( 366 PWs) bands (ev): -2.4007 -2.4007 2.5661 2.5661 5.2831 5.2831 6.9446 6.9446 8.0209 8.0209 12.0272 12.0272 12.8040 12.8040 13.5952 13.5952 occupation numbers 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 = 0.2000 0.3464 0.1187 ( 371 PWs) bands (ev): -2.1543 -2.1543 1.3680 1.3680 6.4614 6.4614 7.6600 7.6600 8.2252 8.2252 10.6305 10.6305 11.9128 11.9128 14.8599 14.8599 occupation numbers 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 = 0.2000 0.3464 0.2375 ( 372 PWs) bands (ev): -1.4197 -1.4197 -0.2160 -0.2160 7.4810 7.4810 8.4311 8.4311 9.4525 9.4525 9.8114 9.8114 11.0263 11.0263 13.7057 13.7057 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.7736 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.4619-0.0000 ( 371 PWs) bands (ev): -0.8002 -0.8002 3.2285 3.2285 5.2409 5.2409 6.8181 6.8181 6.9577 6.9577 9.5051 9.5051 11.5135 11.5135 11.8108 11.8108 occupation numbers 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 = 0.2000 0.4619 0.1187 ( 368 PWs) bands (ev): -0.5577 -0.5577 2.6602 2.6602 4.7191 4.7191 6.9386 6.9386 8.0885 8.0885 8.9270 8.9270 10.7382 10.7382 13.2658 13.2658 occupation numbers 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 = 0.2000 0.4619 0.2375 ( 368 PWs) bands (ev): 0.1614 0.1614 1.3139 1.3139 5.1744 5.1744 6.2547 6.2547 8.0231 8.0231 9.0954 9.0954 11.8934 11.8934 14.3583 14.3583 occupation numbers 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 = 0.2000 0.5774-0.0000 ( 372 PWs) bands (ev): 0.7435 0.7435 1.8690 1.8690 5.6983 5.6983 7.1420 7.1420 7.5223 7.5223 8.1653 8.1653 9.9642 9.9642 11.5387 11.5387 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 0.0000 0.0000 0.0000 0.0000 k = 0.2000 0.5774 0.1187 ( 370 PWs) bands (ev): 0.9716 0.9716 2.0555 2.0555 4.8211 4.8211 5.9876 5.9876 7.0685 7.0685 10.1961 10.1961 10.2333 10.2333 11.8858 11.8858 occupation numbers 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 = 0.2000 0.5774 0.2375 ( 367 PWs) bands (ev): 1.6163 1.6163 2.2824 2.2824 3.8024 3.8024 4.4885 4.4885 7.6737 7.6737 8.8202 8.8202 13.0003 13.0003 14.0622 14.0622 occupation numbers 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 = 0.3000 0.5196-0.0000 ( 368 PWs) bands (ev): 0.9117 0.9117 2.6626 2.6626 4.7254 4.7254 6.7858 6.7858 8.4530 8.4530 8.7067 8.7067 9.4104 9.4104 10.2846 10.2846 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.4062 0.4062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.1187 ( 376 PWs) bands (ev): 1.1405 1.1405 2.7710 2.7710 4.9525 4.9525 5.4601 5.4601 7.2059 7.2059 8.3770 8.3770 10.4843 10.4843 12.1664 12.1664 occupation numbers 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9946 0.9946 0.0000 0.0000 0.0000 0.0000 k = 0.3000 0.5196 0.2375 ( 367 PWs) bands (ev): 1.7926 1.7926 2.6147 2.6147 4.6816 4.6816 5.3036 5.3036 6.0011 6.0011 6.9655 6.9655 13.2255 13.2255 14.3376 14.3376 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 0.0000 0.0000 0.0000 0.0000 the Fermi energy is 8.4478 ev ! total energy = -23.52586149 Ry Harris-Foulkes estimate = -23.52586149 Ry estimated scf accuracy < 1.6E-10 Ry The total energy is the sum of the following terms: one-electron contribution = 8.22402600 Ry hartree contribution = 0.14250192 Ry xc contribution = -13.21745299 Ry ewald contribution = -18.67486721 Ry smearing contrib. (-TS) = -0.00006920 Ry convergence has been achieved in 5 iterations Writing output data file Ge.save init_run : 0.12s CPU 0.17s WALL ( 1 calls) electrons : 1.99s CPU 2.17s WALL ( 1 calls) Called by init_run: wfcinit : 0.10s CPU 0.13s WALL ( 1 calls) potinit : 0.00s CPU 0.00s WALL ( 1 calls) Called by electrons: c_bands : 1.76s CPU 1.90s WALL ( 6 calls) sum_band : 0.21s CPU 0.22s WALL ( 6 calls) v_of_rho : 0.01s CPU 0.00s WALL ( 6 calls) v_h : 0.00s CPU 0.00s WALL ( 6 calls) v_xc : 0.00s CPU 0.00s WALL ( 6 calls) newd : 0.00s CPU 0.01s WALL ( 6 calls) mix_rho : 0.00s CPU 0.00s WALL ( 6 calls) Called by c_bands: init_us_2 : 0.00s CPU 0.00s WALL ( 546 calls) cegterg : 1.70s CPU 1.81s WALL ( 252 calls) Called by sum_band: sum_band:bec : 0.04s CPU 0.03s WALL ( 252 calls) addusdens : 0.00s CPU 0.00s WALL ( 6 calls) Called by *egterg: h_psi : 0.78s CPU 0.88s WALL ( 740 calls) s_psi : 0.01s CPU 0.02s WALL ( 740 calls) g_psi : 0.00s CPU 0.00s WALL ( 446 calls) cdiaghg : 0.77s CPU 0.84s WALL ( 656 calls) cegterg:over : 0.05s CPU 0.05s WALL ( 446 calls) cegterg:upda : 0.04s CPU 0.03s WALL ( 446 calls) cegterg:last : 0.03s CPU 0.02s WALL ( 252 calls) cdiaghg:chol : 0.06s CPU 0.06s WALL ( 656 calls) cdiaghg:inve : 0.02s CPU 0.01s WALL ( 656 calls) cdiaghg:para : 0.06s CPU 0.07s WALL ( 1312 calls) Called by h_psi: h_psi:vloc : 0.70s CPU 0.82s WALL ( 740 calls) h_psi:vnl : 0.08s CPU 0.06s WALL ( 740 calls) add_vuspsi : 0.04s CPU 0.02s WALL ( 740 calls) General routines calbec : 0.04s CPU 0.05s WALL ( 992 calls) fft : 0.01s CPU 0.01s WALL ( 180 calls) ffts : 0.00s CPU 0.00s WALL ( 48 calls) fftw : 0.81s CPU 0.93s WALL ( 47852 calls) interpolate : 0.00s CPU 0.00s WALL ( 48 calls) Parallel routines fft_scatter : 0.68s CPU 0.74s WALL ( 48080 calls) PWSCF : 2.74s CPU 6.37s WALL This run was terminated on: 19: 7:20 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=