Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 15:42:46 This program is part of the open-source Quantum ESPRESSO suite for quantum simulation of materials; please cite "P. Giannozzi et al., J. Phys.:Condens. Matter 21 395502 (2009); URL http://www.quantum-espresso.org", in publications or presentations arising from this work. More details at http://www.quantum-espresso.org/quote Parallel version (MPI), running on 36 processors R & G space division: proc/nbgrp/npool/nimage = 36 Waiting for input... Reading input from standard input Current dimensions of program PWSCF are: Max number of different atomic species (ntypx) = 10 Max number of k-points (npk) = 40000 Max angular momentum in pseudopotentials (lmaxx) = 3 file B.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 2S renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per k-point group (pool) will be used scalapack distributed-memory algorithm (size of sub-group: 4* 4 procs) Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 22 13 4 2434 1123 182 Max 23 14 5 2461 1148 196 Sum 823 499 151 88175 40967 6771 bravais-lattice index = 14 lattice parameter (alat) = 5.6389 a.u. unit-cell volume = 721.7740 (a.u.)^3 number of atoms/cell = 14 number of atomic types = 2 number of electrons = 86.00 number of Kohn-Sham states= 104 kinetic-energy cutoff = 56.0000 Ry charge density cutoff = 374.0000 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)= 5.638942 celldm(2)= 1.000000 celldm(3)= 4.648123 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 4.648123 ) 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 0.215141 ) PseudoPot. # 1 for W read from file: /users/gautes/Pseudo/W.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 434a31466ac5fb6822520d5f43d3a35f Pseudo is Ultrasoft + core correction, Zval = 14.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1273 points, 10 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 l(7) = 2 l(8) = 2 l(9) = 2 l(10) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for B read from file: /users/gautes/Pseudo/B.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e6935728e521ae6844adca162131706c Pseudo is Ultrasoft + core correction, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1059 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential W 14.00 183.84000 W( 1.00) B 3.00 10.81100 B( 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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 ) ( 2.3240617 ) 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= 32 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.0717135), wk = 0.0055096 k( 3) = ( 0.0000000 0.1049728 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.1049728 0.0717135), wk = 0.0330579 k( 5) = ( 0.0000000 0.2099456 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.2099456 0.0717135), wk = 0.0330579 k( 7) = ( 0.0000000 0.3149183 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.3149183 0.0717135), wk = 0.0330579 k( 9) = ( 0.0000000 0.4198911 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.4198911 0.0717135), wk = 0.0330579 k( 11) = ( 0.0000000 0.5248639 -0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.5248639 0.0717135), wk = 0.0330579 k( 13) = ( 0.0909091 0.1574592 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.1574592 0.0717135), wk = 0.0330579 k( 15) = ( 0.0909091 0.2624319 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.2624319 0.0717135), wk = 0.0661157 k( 17) = ( 0.0909091 0.3674047 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.3674047 0.0717135), wk = 0.0661157 k( 19) = ( 0.0909091 0.4723775 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.4723775 0.0717135), wk = 0.0661157 k( 21) = ( 0.0909091 0.5773503 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.5773503 0.0717135), wk = 0.0330579 k( 23) = ( 0.1818182 0.3149183 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.3149183 0.0717135), wk = 0.0330579 k( 25) = ( 0.1818182 0.4198911 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.4198911 0.0717135), wk = 0.0661157 k( 27) = ( 0.1818182 0.5248639 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.5248639 0.0717135), wk = 0.0661157 k( 29) = ( 0.2727273 0.4723775 -0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.4723775 0.0717135), wk = 0.0330579 k( 31) = ( 0.2727273 0.5773503 -0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.5773503 0.0717135), wk = 0.0330579 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0027548 k( 2) = ( 0.0000000 0.0000000 0.3333333), wk = 0.0055096 k( 3) = ( 0.0000000 0.0909091 -0.0000000), wk = 0.0165289 k( 4) = ( 0.0000000 0.0909091 0.3333333), wk = 0.0330579 k( 5) = ( 0.0000000 0.1818182 -0.0000000), wk = 0.0165289 k( 6) = ( 0.0000000 0.1818182 0.3333333), wk = 0.0330579 k( 7) = ( 0.0000000 0.2727273 -0.0000000), wk = 0.0165289 k( 8) = ( 0.0000000 0.2727273 0.3333333), wk = 0.0330579 k( 9) = ( 0.0000000 0.3636364 -0.0000000), wk = 0.0165289 k( 10) = ( 0.0000000 0.3636364 0.3333333), wk = 0.0330579 k( 11) = ( 0.0000000 0.4545455 0.0000000), wk = 0.0165289 k( 12) = ( 0.0000000 0.4545455 0.3333333), wk = 0.0330579 k( 13) = ( 0.0909091 0.0909091 -0.0000000), wk = 0.0165289 k( 14) = ( 0.0909091 0.0909091 0.3333333), wk = 0.0330579 k( 15) = ( 0.0909091 0.1818182 -0.0000000), wk = 0.0330579 k( 16) = ( 0.0909091 0.1818182 0.3333333), wk = 0.0661157 k( 17) = ( 0.0909091 0.2727273 -0.0000000), wk = 0.0330579 k( 18) = ( 0.0909091 0.2727273 0.3333333), wk = 0.0661157 k( 19) = ( 0.0909091 0.3636364 -0.0000000), wk = 0.0330579 k( 20) = ( 0.0909091 0.3636364 0.3333333), wk = 0.0661157 k( 21) = ( 0.0909091 0.4545455 -0.0000000), wk = 0.0165289 k( 22) = ( 0.0909091 0.4545455 0.3333333), wk = 0.0330579 k( 23) = ( 0.1818182 0.1818182 -0.0000000), wk = 0.0165289 k( 24) = ( 0.1818182 0.1818182 0.3333333), wk = 0.0330579 k( 25) = ( 0.1818182 0.2727273 -0.0000000), wk = 0.0330579 k( 26) = ( 0.1818182 0.2727273 0.3333333), wk = 0.0661157 k( 27) = ( 0.1818182 0.3636364 -0.0000000), wk = 0.0330579 k( 28) = ( 0.1818182 0.3636364 0.3333333), wk = 0.0661157 k( 29) = ( 0.2727273 0.2727273 0.0000000), wk = 0.0165289 k( 30) = ( 0.2727273 0.2727273 0.3333333), wk = 0.0330579 k( 31) = ( 0.2727273 0.3636364 0.0000000), wk = 0.0165289 k( 32) = ( 0.2727273 0.3636364 0.3333333), wk = 0.0330579 Dense grid: 88175 G-vectors FFT dimensions: ( 36, 36, 162) Smooth grid: 40967 G-vectors FFT dimensions: ( 27, 27, 125) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 294, 104) NL pseudopotentials 0.62 Mb ( 147, 276) Each V/rho on FFT grid 0.10 Mb ( 6480) Each G-vector array 0.02 Mb ( 2459) G-vector shells 0.01 Mb ( 987) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 294, 416) Each subspace H/S matrix 0.17 Mb ( 104, 104) Each matrix 0.88 Mb ( 276, 2, 104) Arrays for rho mixing 0.79 Mb ( 6480, 8) Initial potential from superposition of free atoms starting charge 85.99490, renormalised to 86.00000 Starting wfc are 184 randomized atomic wfcs total cpu time spent up to now is 7.9 secs per-process dynamical memory: 40.1 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 negative rho (up, down): 3.375E-02 0.000E+00 total cpu time spent up to now is 16.0 secs total energy = -694.24145569 Ry Harris-Foulkes estimate = -696.48141705 Ry estimated scf accuracy < 2.83799366 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.335E-01 0.000E+00 total cpu time spent up to now is 28.9 secs total energy = -696.10616398 Ry Harris-Foulkes estimate = -698.35362915 Ry estimated scf accuracy < 34.31048430 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.2 negative rho (up, down): 1.083E+03 0.000E+00 total cpu time spent up to now is 42.4 secs total energy = 1884.83219392 Ry Harris-Foulkes estimate = -1077.88910924 Ry estimated scf accuracy < 1669234.22963357 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.7 negative rho (up, down): 7.988E+02 0.000E+00 total cpu time spent up to now is 57.7 secs total energy = 719.95463461 Ry Harris-Foulkes estimate = -3120.07512876 Ry estimated scf accuracy < 1834890.44346601 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.255E+02 0.000E+00 total cpu time spent up to now is 72.0 secs total energy = 2268.78744226 Ry Harris-Foulkes estimate = -1546.31306647 Ry estimated scf accuracy < 1583689.85547931 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.3 negative rho (up, down): 9.074E+02 0.000E+00 total cpu time spent up to now is 87.2 secs total energy = 1301.71320514 Ry Harris-Foulkes estimate = -3244.49787131 Ry estimated scf accuracy < 1855498.20299538 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.755E+02 0.000E+00 total cpu time spent up to now is 102.1 secs total energy = 2071.47724946 Ry Harris-Foulkes estimate = -2242.24121054 Ry estimated scf accuracy < 1906976.55222165 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.890E+02 0.000E+00 total cpu time spent up to now is 116.3 secs total energy = 1234.19830624 Ry Harris-Foulkes estimate = -2953.26266085 Ry estimated scf accuracy < 1920744.70957568 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.1 negative rho (up, down): 8.795E+02 0.000E+00 total cpu time spent up to now is 130.7 secs total energy = 2719.77467645 Ry Harris-Foulkes estimate = -2095.84618808 Ry estimated scf accuracy < 1902263.80255953 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.856E+02 0.000E+00 total cpu time spent up to now is 145.1 secs total energy = 10163.50555285 Ry Harris-Foulkes estimate = -3620.07766190 Ry estimated scf accuracy < 1927559.02812341 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 7.5 negative rho (up, down): 8.883E+02 0.000E+00 total cpu time spent up to now is 164.1 secs total energy = 3827.85322919 Ry Harris-Foulkes estimate = -11064.97743250 Ry estimated scf accuracy < 1947976.82855316 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.879E+02 0.000E+00 total cpu time spent up to now is 180.1 secs total energy = -1712.81857582 Ry Harris-Foulkes estimate = -4656.28316844 Ry estimated scf accuracy < 1925054.66431675 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 3.1 negative rho (up, down): 1.383E+03 0.000E+00 total cpu time spent up to now is 190.4 secs total energy = -531.09148906 Ry Harris-Foulkes estimate = -1744.83063896 Ry estimated scf accuracy < 1737590.80713804 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 1.208E+03 0.000E+00 total cpu time spent up to now is 205.4 secs total energy = 1295.15841233 Ry Harris-Foulkes estimate = -2272.18833233 Ry estimated scf accuracy < 1889142.83377326 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 6.0 negative rho (up, down): 1.214E+03 0.000E+00 total cpu time spent up to now is 221.3 secs total energy = -606.25707012 Ry Harris-Foulkes estimate = -4321.39962762 Ry estimated scf accuracy < 1844791.50497920 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 1.243E+03 0.000E+00 total cpu time spent up to now is 236.7 secs total energy = 1173.57820170 Ry Harris-Foulkes estimate = -2224.99461432 Ry estimated scf accuracy < 1885800.81379137 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.1 negative rho (up, down): 1.028E+03 0.000E+00 total cpu time spent up to now is 252.5 secs total energy = -253.40777509 Ry Harris-Foulkes estimate = -3342.15180547 Ry estimated scf accuracy < 1596481.77893116 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 6.0 negative rho (up, down): 1.135E+03 0.000E+00 total cpu time spent up to now is 269.0 secs total energy = 969.22308611 Ry Harris-Foulkes estimate = -2592.48705424 Ry estimated scf accuracy < 1857986.99681873 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 6.0 negative rho (up, down): 9.012E+02 0.000E+00 total cpu time spent up to now is 284.6 secs total energy = 1679.71656541 Ry Harris-Foulkes estimate = -2556.61887682 Ry estimated scf accuracy < 1536436.97711002 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 6.0 negative rho (up, down): 1.019E+03 0.000E+00 total cpu time spent up to now is 300.0 secs total energy = 839.22728855 Ry Harris-Foulkes estimate = -2984.08464833 Ry estimated scf accuracy < 1915531.34552009 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 6.0 negative rho (up, down): 8.457E+02 0.000E+00 total cpu time spent up to now is 316.2 secs total energy = 2565.09161346 Ry Harris-Foulkes estimate = -1827.58887225 Ry estimated scf accuracy < 1870950.31277467 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.8 negative rho (up, down): 9.044E+02 0.000E+00 total cpu time spent up to now is 332.4 secs total energy = 732.93802320 Ry Harris-Foulkes estimate = -3407.17292142 Ry estimated scf accuracy < 1922852.57406222 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.665E+02 0.000E+00 total cpu time spent up to now is 346.8 secs total energy = 2674.51583339 Ry Harris-Foulkes estimate = -1593.66023360 Ry estimated scf accuracy < 1865694.55683351 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.984E+02 0.000E+00 total cpu time spent up to now is 361.0 secs total energy = 841.63044944 Ry Harris-Foulkes estimate = -3579.91843207 Ry estimated scf accuracy < 1927707.04052446 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.720E+02 0.000E+00 total cpu time spent up to now is 373.9 secs total energy = 2687.49083110 Ry Harris-Foulkes estimate = -1696.24656052 Ry estimated scf accuracy < 1877700.85990435 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.970E+02 0.000E+00 total cpu time spent up to now is 387.9 secs total energy = 785.67392520 Ry Harris-Foulkes estimate = -3568.97883012 Ry estimated scf accuracy < 1930618.57380161 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.712E+02 0.000E+00 total cpu time spent up to now is 400.7 secs total energy = 2685.70847540 Ry Harris-Foulkes estimate = -1640.81317806 Ry estimated scf accuracy < 1873045.42135901 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.8 negative rho (up, down): 8.971E+02 0.000E+00 total cpu time spent up to now is 414.6 secs total energy = 823.50294325 Ry Harris-Foulkes estimate = -3567.99811165 Ry estimated scf accuracy < 1929935.79775115 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.730E+02 0.000E+00 total cpu time spent up to now is 427.4 secs total energy = 2667.59029799 Ry Harris-Foulkes estimate = -1676.66676036 Ry estimated scf accuracy < 1879398.31937456 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.965E+02 0.000E+00 total cpu time spent up to now is 441.5 secs total energy = 815.21612705 Ry Harris-Foulkes estimate = -3546.29649168 Ry estimated scf accuracy < 1930149.79471010 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.738E+02 0.000E+00 total cpu time spent up to now is 454.3 secs total energy = 2671.74240354 Ry Harris-Foulkes estimate = -1667.40824891 Ry estimated scf accuracy < 1881637.82153930 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.962E+02 0.000E+00 total cpu time spent up to now is 468.2 secs total energy = 827.86265726 Ry Harris-Foulkes estimate = -3550.67043872 Ry estimated scf accuracy < 1930227.59660330 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.740E+02 0.000E+00 total cpu time spent up to now is 481.0 secs total energy = 2663.37582151 Ry Harris-Foulkes estimate = -1679.92717103 Ry estimated scf accuracy < 1882098.59469658 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.961E+02 0.000E+00 total cpu time spent up to now is 494.9 secs total energy = 806.11159016 Ry Harris-Foulkes estimate = -3541.36027038 Ry estimated scf accuracy < 1930022.33997478 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.739E+02 0.000E+00 total cpu time spent up to now is 507.6 secs total energy = 2743.63623490 Ry Harris-Foulkes estimate = -1658.23870029 Ry estimated scf accuracy < 1881825.60795832 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.962E+02 0.000E+00 total cpu time spent up to now is 521.7 secs total energy = 844.70523318 Ry Harris-Foulkes estimate = -3623.96310221 Ry estimated scf accuracy < 1930534.94313445 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.746E+02 0.000E+00 total cpu time spent up to now is 534.4 secs total energy = 2831.99564697 Ry Harris-Foulkes estimate = -1696.23796702 Ry estimated scf accuracy < 1884449.40364510 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.961E+02 0.000E+00 total cpu time spent up to now is 548.5 secs total energy = 895.80588218 Ry Harris-Foulkes estimate = -3710.61987439 Ry estimated scf accuracy < 1931099.99853705 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.2 negative rho (up, down): 8.758E+02 0.000E+00 total cpu time spent up to now is 561.3 secs total energy = 2818.66255157 Ry Harris-Foulkes estimate = -1746.02079540 Ry estimated scf accuracy < 1888073.14434628 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.958E+02 0.000E+00 total cpu time spent up to now is 575.8 secs total energy = 718.78221583 Ry Harris-Foulkes estimate = -3693.71518422 Ry estimated scf accuracy < 1930976.55101374 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.714E+02 0.000E+00 total cpu time spent up to now is 588.4 secs total energy = 2858.92101129 Ry Harris-Foulkes estimate = -1571.24569400 Ry estimated scf accuracy < 1873689.12259737 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.974E+02 0.000E+00 total cpu time spent up to now is 602.6 secs total energy = 71.32102717 Ry Harris-Foulkes estimate = -3748.42378664 Ry estimated scf accuracy < 1931286.18329795 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.024E+02 0.000E+00 total cpu time spent up to now is 615.6 secs total energy = 2133.79324894 Ry Harris-Foulkes estimate = -946.69006579 Ry estimated scf accuracy < 1663203.87474103 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 9.167E+02 0.000E+00 total cpu time spent up to now is 628.3 secs total energy = 1127.53939420 Ry Harris-Foulkes estimate = -3165.54023435 Ry estimated scf accuracy < 1927200.96229446 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.735E+02 0.000E+00 total cpu time spent up to now is 641.2 secs total energy = 3004.83001882 Ry Harris-Foulkes estimate = -1997.07412521 Ry estimated scf accuracy < 1900748.83242820 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.971E+02 0.000E+00 total cpu time spent up to now is 655.4 secs total energy = -206.20812951 Ry Harris-Foulkes estimate = -3863.89556277 Ry estimated scf accuracy < 1932034.74597083 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.6 negative rho (up, down): 3.343E+02 0.000E+00 total cpu time spent up to now is 670.4 secs total energy = 126.87970192 Ry Harris-Foulkes estimate = -717.93402114 Ry estimated scf accuracy < 441517.77876718 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 1.104E+03 0.000E+00 total cpu time spent up to now is 686.8 secs total energy = 798.97465314 Ry Harris-Foulkes estimate = -2227.02231743 Ry estimated scf accuracy < 1905436.61900872 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.135E+02 0.000E+00 total cpu time spent up to now is 703.0 secs total energy = 2724.00354410 Ry Harris-Foulkes estimate = -1899.50606837 Ry estimated scf accuracy < 1882722.91280120 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.1 negative rho (up, down): 9.142E+02 0.000E+00 total cpu time spent up to now is 717.5 secs total energy = 704.48636815 Ry Harris-Foulkes estimate = -3556.10684178 Ry estimated scf accuracy < 1929840.93336481 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.655E+02 0.000E+00 total cpu time spent up to now is 730.2 secs total energy = 2847.34790701 Ry Harris-Foulkes estimate = -1573.88500639 Ry estimated scf accuracy < 1872415.99297531 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.8 negative rho (up, down): 8.990E+02 0.000E+00 total cpu time spent up to now is 744.0 secs total energy = 616.02610490 Ry Harris-Foulkes estimate = -3733.14928492 Ry estimated scf accuracy < 1931274.90228570 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.668E+02 0.000E+00 total cpu time spent up to now is 756.6 secs total energy = 2705.65040212 Ry Harris-Foulkes estimate = -1472.58433408 Ry estimated scf accuracy < 1862123.05616643 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.6 negative rho (up, down): 8.984E+02 0.000E+00 total cpu time spent up to now is 770.2 secs total energy = 589.96029629 Ry Harris-Foulkes estimate = -3602.42477400 Ry estimated scf accuracy < 1930355.87631027 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.659E+02 0.000E+00 total cpu time spent up to now is 782.8 secs total energy = 2784.15241053 Ry Harris-Foulkes estimate = -1447.34748281 Ry estimated scf accuracy < 1858696.49826126 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.5 negative rho (up, down): 8.988E+02 0.000E+00 total cpu time spent up to now is 796.1 secs total energy = 635.56824979 Ry Harris-Foulkes estimate = -3685.51315926 Ry estimated scf accuracy < 1930944.14281021 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.677E+02 0.000E+00 total cpu time spent up to now is 808.9 secs total energy = 2722.45826407 Ry Harris-Foulkes estimate = -1491.93728963 Ry estimated scf accuracy < 1864549.59549585 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.6 negative rho (up, down): 8.982E+02 0.000E+00 total cpu time spent up to now is 822.4 secs total energy = 620.50604024 Ry Harris-Foulkes estimate = -3617.32375969 Ry estimated scf accuracy < 1930468.74404618 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.673E+02 0.000E+00 total cpu time spent up to now is 835.0 secs total energy = 2711.04262549 Ry Harris-Foulkes estimate = -1477.01915000 Ry estimated scf accuracy < 1862729.25578738 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.5 negative rho (up, down): 8.982E+02 0.000E+00 total cpu time spent up to now is 848.3 secs total energy = 664.89681271 Ry Harris-Foulkes estimate = -3607.49515520 Ry estimated scf accuracy < 1930409.43139570 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.689E+02 0.000E+00 total cpu time spent up to now is 861.1 secs total energy = 2725.68721614 Ry Harris-Foulkes estimate = -1520.76511691 Ry estimated scf accuracy < 1868010.70794640 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.8 negative rho (up, down): 8.978E+02 0.000E+00 total cpu time spent up to now is 875.2 secs total energy = 456.01693778 Ry Harris-Foulkes estimate = -3617.60293758 Ry estimated scf accuracy < 1930468.38351327 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.590E+02 0.000E+00 total cpu time spent up to now is 887.8 secs total energy = 2601.02807079 Ry Harris-Foulkes estimate = -1315.83095704 Ry estimated scf accuracy < 1836323.43722991 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.4 negative rho (up, down): 9.006E+02 0.000E+00 total cpu time spent up to now is 900.9 secs total energy = 695.21895876 Ry Harris-Foulkes estimate = -3517.98602613 Ry estimated scf accuracy < 1929839.96250027 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.694E+02 0.000E+00 total cpu time spent up to now is 913.6 secs total energy = 2583.56162200 Ry Harris-Foulkes estimate = -1553.09518330 Ry estimated scf accuracy < 1871394.35503235 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.5 negative rho (up, down): 8.981E+02 0.000E+00 total cpu time spent up to now is 926.9 secs total energy = -1089.87156760 Ry Harris-Foulkes estimate = -3469.60994086 Ry estimated scf accuracy < 1929409.66325497 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 3.0 negative rho (up, down): 1.401E+03 0.000E+00 total cpu time spent up to now is 935.6 secs total energy = 787.50655774 Ry Harris-Foulkes estimate = -1109.24459295 Ry estimated scf accuracy < 1772871.17139269 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 7.253E+02 0.000E+00 total cpu time spent up to now is 948.2 secs total energy = 2663.42870681 Ry Harris-Foulkes estimate = -2493.20721593 Ry estimated scf accuracy < 1890464.02838474 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 9.411E+02 0.000E+00 total cpu time spent up to now is 962.5 secs total energy = 465.35050088 Ry Harris-Foulkes estimate = -3438.66082115 Ry estimated scf accuracy < 1930093.61842830 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.478E+02 0.000E+00 total cpu time spent up to now is 975.2 secs total energy = 2617.01801804 Ry Harris-Foulkes estimate = -1362.96983297 Ry estimated scf accuracy < 1841795.93644321 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.5 negative rho (up, down): 9.039E+02 0.000E+00 total cpu time spent up to now is 988.5 secs total energy = 747.00079203 Ry Harris-Foulkes estimate = -3520.43391577 Ry estimated scf accuracy < 1929973.17768979 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.699E+02 0.000E+00 total cpu time spent up to now is 1001.2 secs total energy = 2776.09803127 Ry Harris-Foulkes estimate = -1606.73359438 Ry estimated scf accuracy < 1876584.49680281 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.975E+02 0.000E+00 total cpu time spent up to now is 1015.2 secs total energy = 807.16254151 Ry Harris-Foulkes estimate = -3659.55867651 Ry estimated scf accuracy < 1930780.27166037 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.743E+02 0.000E+00 total cpu time spent up to now is 1027.8 secs total energy = 1066.03891314 Ry Harris-Foulkes estimate = -1659.88521517 Ry estimated scf accuracy < 1881634.02908741 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.872E+02 0.000E+00 total cpu time spent up to now is 1040.6 secs total energy = 830.64684879 Ry Harris-Foulkes estimate = -1929.29044945 Ry estimated scf accuracy < 1899230.00596653 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.776E+02 0.000E+00 total cpu time spent up to now is 1053.3 secs total energy = 2758.92639119 Ry Harris-Foulkes estimate = -1699.81304238 Ry estimated scf accuracy < 1885174.31268242 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.951E+02 0.000E+00 total cpu time spent up to now is 1067.2 secs total energy = 749.01857842 Ry Harris-Foulkes estimate = -3638.14179523 Ry estimated scf accuracy < 1930539.81896536 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.725E+02 0.000E+00 total cpu time spent up to now is 1079.8 secs total energy = 2781.31228691 Ry Harris-Foulkes estimate = -1600.86574227 Ry estimated scf accuracy < 1876532.78598699 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.968E+02 0.000E+00 total cpu time spent up to now is 1093.8 secs total energy = 581.80282030 Ry Harris-Foulkes estimate = -3667.02525633 Ry estimated scf accuracy < 1930793.09322159 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.655E+02 0.000E+00 total cpu time spent up to now is 1106.5 secs total energy = 3958.58597307 Ry Harris-Foulkes estimate = -1437.64226158 Ry estimated scf accuracy < 1857433.45181817 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 9.004E+02 0.000E+00 total cpu time spent up to now is 1120.6 secs total energy = -73.34169250 Ry Harris-Foulkes estimate = -4885.77574931 Ry estimated scf accuracy < 1936551.82166885 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 7.225E+02 0.000E+00 total cpu time spent up to now is 1134.4 secs total energy = 2177.07349796 Ry Harris-Foulkes estimate = -814.94378393 Ry estimated scf accuracy < 1437551.43287553 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 9.412E+02 0.000E+00 total cpu time spent up to now is 1147.1 secs total energy = 575.80362619 Ry Harris-Foulkes estimate = -3414.77374957 Ry estimated scf accuracy < 1928376.67932982 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.527E+02 0.000E+00 total cpu time spent up to now is 1159.8 secs total energy = 2704.16715146 Ry Harris-Foulkes estimate = -1472.49195109 Ry estimated scf accuracy < 1857329.75829294 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.4 negative rho (up, down): 9.026E+02 0.000E+00 total cpu time spent up to now is 1173.4 secs total energy = 837.49313730 Ry Harris-Foulkes estimate = -3594.71433120 Ry estimated scf accuracy < 1930512.17297534 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.727E+02 0.000E+00 total cpu time spent up to now is 1186.1 secs total energy = 2616.74627558 Ry Harris-Foulkes estimate = -1694.28784450 Ry estimated scf accuracy < 1884132.25521578 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.9 negative rho (up, down): 8.963E+02 0.000E+00 total cpu time spent up to now is 1200.0 secs total energy = 985.68170176 Ry Harris-Foulkes estimate = -3491.55366723 Ry estimated scf accuracy < 1929566.42488907 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.2 negative rho (up, down): 8.775E+02 0.000E+00 total cpu time spent up to now is 1212.8 secs total energy = 2789.36260221 Ry Harris-Foulkes estimate = -1836.47253056 Ry estimated scf accuracy < 1893735.46575211 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.953E+02 0.000E+00 total cpu time spent up to now is 1226.8 secs total energy = 613.35168064 Ry Harris-Foulkes estimate = -3658.59940618 Ry estimated scf accuracy < 1930712.65061479 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.678E+02 0.000E+00 total cpu time spent up to now is 1239.4 secs total energy = 2701.36040550 Ry Harris-Foulkes estimate = -1467.35966917 Ry estimated scf accuracy < 1861667.76503626 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.5 negative rho (up, down): 8.980E+02 0.000E+00 total cpu time spent up to now is 1252.9 secs total energy = 777.40220509 Ry Harris-Foulkes estimate = -3599.24980155 Ry estimated scf accuracy < 1930357.08234328 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.712E+02 0.000E+00 total cpu time spent up to now is 1265.6 secs total energy = 5728.18629181 Ry Harris-Foulkes estimate = -1631.42857939 Ry estimated scf accuracy < 1879150.42086725 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.988E+02 0.000E+00 total cpu time spent up to now is 1280.0 secs total energy = 1065.97476051 Ry Harris-Foulkes estimate = -6657.52593551 Ry estimated scf accuracy < 1941121.19611550 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.7 negative rho (up, down): 8.781E+02 0.000E+00 total cpu time spent up to now is 1293.7 secs total energy = 2385.53126488 Ry Harris-Foulkes estimate = -1906.78080387 Ry estimated scf accuracy < 1897401.80524655 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.943E+02 0.000E+00 total cpu time spent up to now is 1307.8 secs total energy = 548.77260422 Ry Harris-Foulkes estimate = -3247.20113398 Ry estimated scf accuracy < 1927463.31166897 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.651E+02 0.000E+00 total cpu time spent up to now is 1320.4 secs total energy = 3150.40867011 Ry Harris-Foulkes estimate = -1405.97994917 Ry estimated scf accuracy < 1852887.08623563 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 5.0 negative rho (up, down): 8.994E+02 0.000E+00 total cpu time spent up to now is 1334.4 secs total energy = 843.21616116 Ry Harris-Foulkes estimate = -4065.78868819 Ry estimated scf accuracy < 1933153.18336153 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.1 negative rho (up, down): 8.740E+02 0.000E+00 total cpu time spent up to now is 1347.1 secs total energy = 1940.30199280 Ry Harris-Foulkes estimate = -1694.93620274 Ry estimated scf accuracy < 1884294.38453972 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.4 negative rho (up, down): 8.941E+02 0.000E+00 total cpu time spent up to now is 1360.4 secs total energy = 890.12254964 Ry Harris-Foulkes estimate = -2808.21639956 Ry estimated scf accuracy < 1922433.75737909 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.30E-03, avg # of iterations = 4.0 negative rho (up, down): 8.763E+02 0.000E+00 total cpu time spent up to now is 1373.0 secs total energy = 3162.57810885 Ry Harris-Foulkes estimate = -1746.41528066 Ry estimated scf accuracy < 1888232.05856738 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file B5W2.save init_run : 6.09s CPU 6.41s WALL ( 1 calls) electrons : 1331.71s CPU 1365.25s WALL ( 1 calls) Called by init_run: wfcinit : 4.20s CPU 4.41s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 1214.16s CPU 1245.54s WALL ( 100 calls) sum_band : 109.37s CPU 110.63s WALL ( 100 calls) v_of_rho : 0.44s CPU 0.47s WALL ( 101 calls) v_h : 0.03s CPU 0.04s WALL ( 101 calls) v_xc : 0.42s CPU 0.43s WALL ( 101 calls) newd : 7.04s CPU 7.11s WALL ( 101 calls) mix_rho : 0.41s CPU 0.43s WALL ( 100 calls) Called by c_bands: init_us_2 : 2.34s CPU 2.49s WALL ( 6432 calls) cegterg : 1185.30s CPU 1199.00s WALL ( 3200 calls) Called by sum_band: sum_band:bec : 19.01s CPU 18.96s WALL ( 3200 calls) addusdens : 4.07s CPU 4.06s WALL ( 100 calls) Called by *egterg: h_psi : 554.38s CPU 562.23s WALL ( 17875 calls) s_psi : 59.48s CPU 59.61s WALL ( 17875 calls) g_psi : 1.58s CPU 1.53s WALL ( 14643 calls) cdiaghg : 423.25s CPU 428.63s WALL ( 17843 calls) cegterg:over : 60.46s CPU 60.37s WALL ( 14643 calls) cegterg:upda : 44.27s CPU 44.11s WALL ( 14643 calls) cegterg:last : 17.07s CPU 17.17s WALL ( 3584 calls) cdiaghg:chol : 26.46s CPU 26.95s WALL ( 17843 calls) cdiaghg:inve : 19.43s CPU 19.42s WALL ( 17843 calls) cdiaghg:para : 34.02s CPU 34.68s WALL ( 35686 calls) Called by h_psi: h_psi:vloc : 418.03s CPU 425.05s WALL ( 17875 calls) h_psi:vnl : 134.35s CPU 135.17s WALL ( 17875 calls) add_vuspsi : 69.04s CPU 68.75s WALL ( 17875 calls) General routines calbec : 84.17s CPU 85.59s WALL ( 21075 calls) fft : 1.08s CPU 1.05s WALL ( 3123 calls) ffts : 0.14s CPU 0.13s WALL ( 804 calls) fftw : 447.14s CPU 455.20s WALL ( 5286296 calls) interpolate : 0.39s CPU 0.39s WALL ( 804 calls) davcio : 0.00s CPU 0.04s WALL ( 50 calls) Parallel routines fft_scatter : 149.86s CPU 153.17s WALL ( 5290223 calls) PWSCF : 22m19.12s CPU 22m54.55s WALL This run was terminated on: 16: 5:40 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=