Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 20:22: 7 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 Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF: wavefunction(s) 5S 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 37 37 10 1555 1555 234 Max 38 38 11 1564 1564 241 Sum 1357 1357 379 56115 56115 8535 bravais-lattice index = 14 lattice parameter (alat) = 7.8329 a.u. unit-cell volume = 580.5696 (a.u.)^3 number of atoms/cell = 6 number of atomic types = 2 number of electrons = 70.00 number of Kohn-Sham states= 84 kinetic-energy cutoff = 80.0000 Ry charge density cutoff = 320.0000 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)= 7.832914 celldm(2)= 1.000000 celldm(3)= 1.394934 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 1.394934 ) 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 0.716880 ) PseudoPot. # 1 for Mn read from file: /users/gautes/Pseudo/Mn.rel-pbe-oncvpsp.UPF MD5 check sum: d838f0974ec4eb0180564ac5264e0bcc Pseudo is Norm-conserving, Zval = 15.0 Generated using ONCVPSP code by D. R. Hamann Using radial grid of 1464 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 PseudoPot. # 2 for Sb read from file: /users/gautes/Pseudo/Sb.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 6eab79124e5b154cf38452ae12125a85 Pseudo is Ultrasoft + core correction, Zval = 5.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1243 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 Mn 15.00 54.93800 Mn( 1.00) Sb 5.00 121.76000 Sb( 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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 ) ( 0.6974668 ) 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= 21 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.1792200), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.3584400), wk = 0.0069444 k( 4) = ( 0.0000000 0.1924501 -0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1924501 0.1792200), wk = 0.0833333 k( 6) = ( 0.0000000 0.1924501 -0.3584400), wk = 0.0416667 k( 7) = ( 0.0000000 0.3849002 -0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3849002 0.1792200), wk = 0.0833333 k( 9) = ( 0.0000000 0.3849002 -0.3584400), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5773503 0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5773503 0.1792200), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5773503 -0.3584400), wk = 0.0208333 k( 13) = ( 0.1666667 0.2886751 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.2886751 0.1792200), wk = 0.0833333 k( 15) = ( 0.1666667 0.2886751 -0.3584400), wk = 0.0416667 k( 16) = ( 0.1666667 0.4811252 -0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.4811252 0.1792200), wk = 0.1666667 k( 18) = ( 0.1666667 0.4811252 -0.3584400), wk = 0.0833333 k( 19) = ( 0.3333333 0.5773503 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.5773503 0.1792200), wk = 0.0277778 k( 21) = ( 0.3333333 0.5773503 -0.3584400), wk = 0.0138889 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0069444 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0138889 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0069444 k( 4) = ( 0.0000000 0.1666667 0.0000000), wk = 0.0416667 k( 5) = ( 0.0000000 0.1666667 0.2500000), wk = 0.0833333 k( 6) = ( 0.0000000 0.1666667 -0.5000000), wk = 0.0416667 k( 7) = ( 0.0000000 0.3333333 0.0000000), wk = 0.0416667 k( 8) = ( 0.0000000 0.3333333 0.2500000), wk = 0.0833333 k( 9) = ( 0.0000000 0.3333333 -0.5000000), wk = 0.0416667 k( 10) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0208333 k( 11) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0416667 k( 12) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0208333 k( 13) = ( 0.1666667 0.1666667 -0.0000000), wk = 0.0416667 k( 14) = ( 0.1666667 0.1666667 0.2500000), wk = 0.0833333 k( 15) = ( 0.1666667 0.1666667 -0.5000000), wk = 0.0416667 k( 16) = ( 0.1666667 0.3333333 0.0000000), wk = 0.0833333 k( 17) = ( 0.1666667 0.3333333 0.2500000), wk = 0.1666667 k( 18) = ( 0.1666667 0.3333333 -0.5000000), wk = 0.0833333 k( 19) = ( 0.3333333 0.3333333 -0.0000000), wk = 0.0138889 k( 20) = ( 0.3333333 0.3333333 0.2500000), wk = 0.0277778 k( 21) = ( 0.3333333 0.3333333 -0.5000000), wk = 0.0138889 Dense grid: 56115 G-vectors FFT dimensions: ( 45, 45, 64) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.53 Mb ( 416, 84) NL pseudopotentials 0.65 Mb ( 208, 204) Each V/rho on FFT grid 0.06 Mb ( 4050) Each G-vector array 0.01 Mb ( 1564) G-vector shells 0.01 Mb ( 743) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.13 Mb ( 416, 336) Each subspace H/S matrix 0.11 Mb ( 84, 84) Each matrix 0.52 Mb ( 204, 2, 84) Arrays for rho mixing 0.49 Mb ( 4050, 8) Initial potential from superposition of free atoms starting charge 69.99675, renormalised to 70.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 2.8 secs per-process dynamical memory: 33.7 Mb Self-consistent Calculation iteration # 1 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 8.7 secs total energy = -857.46581853 Ry Harris-Foulkes estimate = -859.32707064 Ry estimated scf accuracy < 2.27926075 Ry iteration # 2 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 4.0 total cpu time spent up to now is 15.4 secs total energy = -856.04789237 Ry Harris-Foulkes estimate = -867.25931412 Ry estimated scf accuracy < 60.61675121 Ry iteration # 3 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 4.3 total cpu time spent up to now is 22.5 secs total energy = -858.37310786 Ry Harris-Foulkes estimate = -859.28941362 Ry estimated scf accuracy < 4.34802510 Ry iteration # 4 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 2.4 total cpu time spent up to now is 27.0 secs total energy = -858.63802283 Ry Harris-Foulkes estimate = -859.07346541 Ry estimated scf accuracy < 4.44061085 Ry iteration # 5 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.26E-03, avg # of iterations = 1.1 total cpu time spent up to now is 30.6 secs total energy = -858.87270453 Ry Harris-Foulkes estimate = -859.01094996 Ry estimated scf accuracy < 1.76598539 Ry iteration # 6 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.52E-03, avg # of iterations = 1.0 total cpu time spent up to now is 34.2 secs total energy = -858.93847499 Ry Harris-Foulkes estimate = -858.94073217 Ry estimated scf accuracy < 0.00655999 Ry iteration # 7 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 4.4 total cpu time spent up to now is 40.9 secs total energy = -858.94408627 Ry Harris-Foulkes estimate = -858.94646071 Ry estimated scf accuracy < 0.00949432 Ry iteration # 8 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 2.3 total cpu time spent up to now is 45.3 secs total energy = -858.94483379 Ry Harris-Foulkes estimate = -858.94560124 Ry estimated scf accuracy < 0.01170656 Ry iteration # 9 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.37E-06, avg # of iterations = 1.0 total cpu time spent up to now is 48.9 secs total energy = -858.94528966 Ry Harris-Foulkes estimate = -858.94527089 Ry estimated scf accuracy < 0.00006819 Ry iteration # 10 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 4.3 total cpu time spent up to now is 54.8 secs total energy = -858.94529889 Ry Harris-Foulkes estimate = -858.94533426 Ry estimated scf accuracy < 0.00066119 Ry iteration # 11 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.74E-08, avg # of iterations = 2.7 total cpu time spent up to now is 59.4 secs total energy = -858.94533880 Ry Harris-Foulkes estimate = -858.94533399 Ry estimated scf accuracy < 0.00002568 Ry iteration # 12 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.67E-08, avg # of iterations = 2.5 negative rho (up, down): 1.739E-05 0.000E+00 total cpu time spent up to now is 63.9 secs total energy = -858.94534654 Ry Harris-Foulkes estimate = -858.94534455 Ry estimated scf accuracy < 0.00000320 Ry iteration # 13 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 3.3 negative rho (up, down): 1.195E-03 0.000E+00 total cpu time spent up to now is 69.6 secs total energy = -858.94519618 Ry Harris-Foulkes estimate = -858.94538672 Ry estimated scf accuracy < 0.00001436 Ry iteration # 14 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 4.6 total cpu time spent up to now is 76.7 secs total energy = -858.94369391 Ry Harris-Foulkes estimate = -858.94549372 Ry estimated scf accuracy < 0.00001291 Ry iteration # 15 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 5.0 negative rho (up, down): 7.146E-02 0.000E+00 total cpu time spent up to now is 84.9 secs total energy = -858.92754256 Ry Harris-Foulkes estimate = -858.94522592 Ry estimated scf accuracy < 0.00000583 Ry iteration # 16 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 8.3 total cpu time spent up to now is 95.2 secs total energy = -858.91399245 Ry Harris-Foulkes estimate = -858.95096444 Ry estimated scf accuracy < 0.00210231 Ry iteration # 17 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.57E-09, avg # of iterations = 8.1 total cpu time spent up to now is 105.3 secs total energy = -858.94523792 Ry Harris-Foulkes estimate = -858.94534475 Ry estimated scf accuracy < 0.00000289 Ry iteration # 18 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.5 total cpu time spent up to now is 111.0 secs total energy = -858.94521841 Ry Harris-Foulkes estimate = -858.94529136 Ry estimated scf accuracy < 0.00000380 Ry iteration # 19 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.2 total cpu time spent up to now is 116.4 secs total energy = -858.94525280 Ry Harris-Foulkes estimate = -858.94524695 Ry estimated scf accuracy < 0.00000480 Ry iteration # 20 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 120.6 secs total energy = -858.94524931 Ry Harris-Foulkes estimate = -858.94525334 Ry estimated scf accuracy < 0.00000465 Ry iteration # 21 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 total cpu time spent up to now is 124.7 secs total energy = -858.94524896 Ry Harris-Foulkes estimate = -858.94524951 Ry estimated scf accuracy < 0.00000473 Ry iteration # 22 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 1.0 total cpu time spent up to now is 128.3 secs total energy = -858.94526653 Ry Harris-Foulkes estimate = -858.94524896 Ry estimated scf accuracy < 0.00000480 Ry iteration # 23 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 133.4 secs total energy = -858.94489642 Ry Harris-Foulkes estimate = -858.94528065 Ry estimated scf accuracy < 0.00000418 Ry iteration # 24 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.1 total cpu time spent up to now is 140.0 secs total energy = -858.94515046 Ry Harris-Foulkes estimate = -858.94513360 Ry estimated scf accuracy < 0.00000786 Ry iteration # 25 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.4 negative rho (up, down): 4.440E-03 0.000E+00 total cpu time spent up to now is 145.8 secs total energy = -858.94331324 Ry Harris-Foulkes estimate = -858.94521838 Ry estimated scf accuracy < 0.00000569 Ry iteration # 26 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.4 negative rho (up, down): 3.668E-03 0.000E+00 total cpu time spent up to now is 154.2 secs total energy = -858.94554112 Ry Harris-Foulkes estimate = -858.94555769 Ry estimated scf accuracy < 0.00000920 Ry iteration # 27 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.8 negative rho (up, down): 1.618E-02 0.000E+00 total cpu time spent up to now is 158.9 secs total energy = -858.94524893 Ry Harris-Foulkes estimate = -858.94554411 Ry estimated scf accuracy < 0.00000841 Ry iteration # 28 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.1 negative rho (up, down): 2.295E-04 0.000E+00 total cpu time spent up to now is 166.8 secs total energy = -858.94351771 Ry Harris-Foulkes estimate = -858.94580889 Ry estimated scf accuracy < 0.00003192 Ry iteration # 29 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.2 total cpu time spent up to now is 175.1 secs total energy = -858.94438273 Ry Harris-Foulkes estimate = -858.94542258 Ry estimated scf accuracy < 0.00000374 Ry iteration # 30 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 total cpu time spent up to now is 182.8 secs total energy = -858.94491987 Ry Harris-Foulkes estimate = -858.94521330 Ry estimated scf accuracy < 0.00000655 Ry iteration # 31 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.0 total cpu time spent up to now is 189.3 secs total energy = -858.94510927 Ry Harris-Foulkes estimate = -858.94507743 Ry estimated scf accuracy < 0.00001183 Ry iteration # 32 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 negative rho (up, down): 5.667E-04 0.000E+00 total cpu time spent up to now is 194.4 secs total energy = -858.94368369 Ry Harris-Foulkes estimate = -858.94512759 Ry estimated scf accuracy < 0.00001015 Ry iteration # 33 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 1.848E-02 0.000E+00 total cpu time spent up to now is 202.6 secs total energy = -858.94428283 Ry Harris-Foulkes estimate = -858.94545742 Ry estimated scf accuracy < 0.00000404 Ry iteration # 34 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.1 negative rho (up, down): 9.337E-03 0.000E+00 total cpu time spent up to now is 210.9 secs total energy = -858.94536514 Ry Harris-Foulkes estimate = -858.94587581 Ry estimated scf accuracy < 0.00003565 Ry iteration # 35 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.9 negative rho (up, down): 2.187E-03 0.000E+00 total cpu time spent up to now is 218.2 secs total energy = -858.94526359 Ry Harris-Foulkes estimate = -858.94564798 Ry estimated scf accuracy < 0.00001280 Ry iteration # 36 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.6 total cpu time spent up to now is 225.8 secs total energy = -858.94445041 Ry Harris-Foulkes estimate = -858.94551365 Ry estimated scf accuracy < 0.00000463 Ry iteration # 37 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 total cpu time spent up to now is 233.7 secs total energy = -858.94531060 Ry Harris-Foulkes estimate = -858.94532677 Ry estimated scf accuracy < 0.00000338 Ry iteration # 38 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.3 total cpu time spent up to now is 238.3 secs total energy = -858.94532659 Ry Harris-Foulkes estimate = -858.94531379 Ry estimated scf accuracy < 0.00000377 Ry iteration # 39 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 243.2 secs total energy = -858.94525942 Ry Harris-Foulkes estimate = -858.94533699 Ry estimated scf accuracy < 0.00000345 Ry iteration # 40 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 248.6 secs total energy = -858.94530335 Ry Harris-Foulkes estimate = -858.94529383 Ry estimated scf accuracy < 0.00000437 Ry iteration # 41 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.1 total cpu time spent up to now is 253.0 secs total energy = -858.94525797 Ry Harris-Foulkes estimate = -858.94530577 Ry estimated scf accuracy < 0.00000407 Ry iteration # 42 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.0 total cpu time spent up to now is 258.0 secs total energy = -858.94526887 Ry Harris-Foulkes estimate = -858.94527409 Ry estimated scf accuracy < 0.00000465 Ry iteration # 43 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 negative rho (up, down): 2.149E-04 0.000E+00 total cpu time spent up to now is 262.2 secs total energy = -858.94342889 Ry Harris-Foulkes estimate = -858.94526922 Ry estimated scf accuracy < 0.00000481 Ry iteration # 44 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 negative rho (up, down): 5.149E-03 0.000E+00 total cpu time spent up to now is 270.2 secs total energy = -858.94362029 Ry Harris-Foulkes estimate = -858.94482013 Ry estimated scf accuracy < 0.00002852 Ry iteration # 45 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 5.762E-03 0.000E+00 total cpu time spent up to now is 278.3 secs total energy = -858.93352420 Ry Harris-Foulkes estimate = -858.94437652 Ry estimated scf accuracy < 0.00007119 Ry iteration # 46 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.5 negative rho (up, down): 2.204E-02 0.000E+00 total cpu time spent up to now is 287.2 secs total energy = -858.94513104 Ry Harris-Foulkes estimate = -858.94558068 Ry estimated scf accuracy < 0.00000935 Ry iteration # 47 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.1 negative rho (up, down): 5.916E-03 0.000E+00 total cpu time spent up to now is 295.3 secs total energy = -858.92244332 Ry Harris-Foulkes estimate = -858.94599637 Ry estimated scf accuracy < 0.00005416 Ry iteration # 48 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 7.1 negative rho (up, down): 1.348E-03 0.000E+00 total cpu time spent up to now is 304.7 secs total energy = -858.94419825 Ry Harris-Foulkes estimate = -858.94432767 Ry estimated scf accuracy < 0.00006028 Ry iteration # 49 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 1.385E-03 0.000E+00 total cpu time spent up to now is 312.5 secs total energy = -858.94466507 Ry Harris-Foulkes estimate = -858.94467000 Ry estimated scf accuracy < 0.00003229 Ry iteration # 50 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 negative rho (up, down): 1.300E-04 0.000E+00 total cpu time spent up to now is 316.5 secs total energy = -858.94472034 Ry Harris-Foulkes estimate = -858.94466516 Ry estimated scf accuracy < 0.00003242 Ry iteration # 51 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.2 negative rho (up, down): 5.230E-03 0.000E+00 total cpu time spent up to now is 322.9 secs total energy = -858.94353567 Ry Harris-Foulkes estimate = -858.94483271 Ry estimated scf accuracy < 0.00002182 Ry iteration # 52 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 3.957E-02 0.000E+00 total cpu time spent up to now is 331.0 secs total energy = -858.94001966 Ry Harris-Foulkes estimate = -858.94436600 Ry estimated scf accuracy < 0.00005283 Ry iteration # 53 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.9 negative rho (up, down): 3.973E-02 0.000E+00 total cpu time spent up to now is 339.9 secs total energy = -858.94433297 Ry Harris-Foulkes estimate = -858.94432745 Ry estimated scf accuracy < 0.00038121 Ry iteration # 54 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 negative rho (up, down): 4.662E-02 0.000E+00 total cpu time spent up to now is 343.9 secs total energy = -858.94451586 Ry Harris-Foulkes estimate = -858.94433305 Ry estimated scf accuracy < 0.00038350 Ry iteration # 55 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 1.059E-01 0.000E+00 total cpu time spent up to now is 351.2 secs total energy = -858.94425883 Ry Harris-Foulkes estimate = -858.94464367 Ry estimated scf accuracy < 0.00055041 Ry iteration # 56 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 8.5 total cpu time spent up to now is 361.5 secs total energy = -858.84890126 Ry Harris-Foulkes estimate = -858.95323669 Ry estimated scf accuracy < 0.00863055 Ry iteration # 57 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 9.8 negative rho (up, down): 4.977E-05 0.000E+00 total cpu time spent up to now is 373.2 secs total energy = -858.94525987 Ry Harris-Foulkes estimate = -858.94532451 Ry estimated scf accuracy < 0.00000409 Ry iteration # 58 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.1 negative rho (up, down): 6.821E-04 0.000E+00 total cpu time spent up to now is 379.7 secs total energy = -858.94535295 Ry Harris-Foulkes estimate = -858.94540357 Ry estimated scf accuracy < 0.00000398 Ry iteration # 59 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.2 negative rho (up, down): 4.591E-03 0.000E+00 total cpu time spent up to now is 386.2 secs total energy = -858.94539756 Ry Harris-Foulkes estimate = -858.94546987 Ry estimated scf accuracy < 0.00000461 Ry iteration # 60 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.3 negative rho (up, down): 1.168E-01 0.000E+00 total cpu time spent up to now is 392.9 secs total energy = -858.92832065 Ry Harris-Foulkes estimate = -858.94556034 Ry estimated scf accuracy < 0.00000810 Ry iteration # 61 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 9.2 negative rho (up, down): 9.379E-02 0.000E+00 total cpu time spent up to now is 404.3 secs total energy = -858.95296207 Ry Harris-Foulkes estimate = -858.96697555 Ry estimated scf accuracy < 0.02397554 Ry iteration # 62 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.8 negative rho (up, down): 3.954E-02 0.000E+00 total cpu time spent up to now is 413.5 secs total energy = -858.93234356 Ry Harris-Foulkes estimate = -858.95680983 Ry estimated scf accuracy < 0.00750062 Ry iteration # 63 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 8.0 negative rho (up, down): 3.210E-02 0.000E+00 total cpu time spent up to now is 423.6 secs total energy = -858.94627632 Ry Harris-Foulkes estimate = -858.94691702 Ry estimated scf accuracy < 0.00025340 Ry iteration # 64 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 total cpu time spent up to now is 430.8 secs total energy = -858.93674323 Ry Harris-Foulkes estimate = -858.94644874 Ry estimated scf accuracy < 0.00013753 Ry iteration # 65 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.6 total cpu time spent up to now is 439.8 secs total energy = -858.94532330 Ry Harris-Foulkes estimate = -858.94531116 Ry estimated scf accuracy < 0.00000466 Ry iteration # 66 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.9 total cpu time spent up to now is 444.6 secs total energy = -858.94482381 Ry Harris-Foulkes estimate = -858.94533012 Ry estimated scf accuracy < 0.00000426 Ry iteration # 67 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.3 negative rho (up, down): 1.670E-03 0.000E+00 total cpu time spent up to now is 451.5 secs total energy = -858.94315375 Ry Harris-Foulkes estimate = -858.94516998 Ry estimated scf accuracy < 0.00000853 Ry iteration # 68 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 1.277E-04 0.000E+00 total cpu time spent up to now is 459.7 secs total energy = -858.94466646 Ry Harris-Foulkes estimate = -858.94462839 Ry estimated scf accuracy < 0.00003632 Ry iteration # 69 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.2 total cpu time spent up to now is 466.4 secs total energy = -858.94474048 Ry Harris-Foulkes estimate = -858.94483390 Ry estimated scf accuracy < 0.00002408 Ry iteration # 70 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.6 total cpu time spent up to now is 473.5 secs total energy = -858.94471433 Ry Harris-Foulkes estimate = -858.94509039 Ry estimated scf accuracy < 0.00001164 Ry iteration # 71 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.3 negative rho (up, down): 1.000E-02 0.000E+00 total cpu time spent up to now is 480.2 secs total energy = -858.93875148 Ry Harris-Foulkes estimate = -858.94490575 Ry estimated scf accuracy < 0.00002018 Ry iteration # 72 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.3 negative rho (up, down): 3.681E-02 0.000E+00 total cpu time spent up to now is 488.8 secs total energy = -858.94462768 Ry Harris-Foulkes estimate = -858.94566163 Ry estimated scf accuracy < 0.00001504 Ry iteration # 73 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.5 negative rho (up, down): 3.651E-02 0.000E+00 total cpu time spent up to now is 497.2 secs total energy = -858.94671098 Ry Harris-Foulkes estimate = -858.94673057 Ry estimated scf accuracy < 0.00020241 Ry iteration # 74 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 2.0 negative rho (up, down): 5.918E-02 0.000E+00 total cpu time spent up to now is 501.4 secs total energy = -858.94732714 Ry Harris-Foulkes estimate = -858.94671125 Ry estimated scf accuracy < 0.00019792 Ry iteration # 75 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.7 total cpu time spent up to now is 509.8 secs total energy = -858.91474640 Ry Harris-Foulkes estimate = -858.94888637 Ry estimated scf accuracy < 0.00098646 Ry iteration # 76 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 8.0 negative rho (up, down): 4.130E-02 0.000E+00 total cpu time spent up to now is 519.9 secs total energy = -858.93136707 Ry Harris-Foulkes estimate = -858.94511961 Ry estimated scf accuracy < 0.00001044 Ry iteration # 77 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 7.7 negative rho (up, down): 5.717E-02 0.000E+00 total cpu time spent up to now is 530.2 secs total energy = -858.94469200 Ry Harris-Foulkes estimate = -858.94439642 Ry estimated scf accuracy < 0.00043744 Ry iteration # 78 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.4 negative rho (up, down): 9.523E-03 0.000E+00 total cpu time spent up to now is 538.4 secs total energy = -858.93605749 Ry Harris-Foulkes estimate = -858.94537431 Ry estimated scf accuracy < 0.00099625 Ry iteration # 79 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 7.5 negative rho (up, down): 3.448E-02 0.000E+00 total cpu time spent up to now is 547.9 secs total energy = -858.94216636 Ry Harris-Foulkes estimate = -858.94417089 Ry estimated scf accuracy < 0.00008529 Ry iteration # 80 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.9 negative rho (up, down): 1.227E-02 0.000E+00 total cpu time spent up to now is 556.5 secs total energy = -858.94242986 Ry Harris-Foulkes estimate = -858.94417807 Ry estimated scf accuracy < 0.00031178 Ry iteration # 81 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.3 negative rho (up, down): 2.810E-02 0.000E+00 total cpu time spent up to now is 564.8 secs total energy = -858.94324147 Ry Harris-Foulkes estimate = -858.94410053 Ry estimated scf accuracy < 0.00010139 Ry iteration # 82 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.1 negative rho (up, down): 6.084E-03 0.000E+00 total cpu time spent up to now is 573.0 secs total energy = -858.94193615 Ry Harris-Foulkes estimate = -858.94405841 Ry estimated scf accuracy < 0.00022756 Ry iteration # 83 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.6 total cpu time spent up to now is 581.4 secs total energy = -858.94046235 Ry Harris-Foulkes estimate = -858.94431931 Ry estimated scf accuracy < 0.00006393 Ry iteration # 84 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.9 negative rho (up, down): 3.158E-04 0.000E+00 total cpu time spent up to now is 589.9 secs total energy = -858.94484605 Ry Harris-Foulkes estimate = -858.94526434 Ry estimated scf accuracy < 0.00000563 Ry iteration # 85 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.6 negative rho (up, down): 6.318E-03 0.000E+00 total cpu time spent up to now is 597.3 secs total energy = -858.94508951 Ry Harris-Foulkes estimate = -858.94543154 Ry estimated scf accuracy < 0.00000372 Ry iteration # 86 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 negative rho (up, down): 3.175E-02 0.000E+00 total cpu time spent up to now is 604.9 secs total energy = -858.94446254 Ry Harris-Foulkes estimate = -858.94559064 Ry estimated scf accuracy < 0.00000968 Ry iteration # 87 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.4 negative rho (up, down): 2.485E-02 0.000E+00 total cpu time spent up to now is 613.2 secs total energy = -858.94595629 Ry Harris-Foulkes estimate = -858.94643019 Ry estimated scf accuracy < 0.00013297 Ry iteration # 88 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 negative rho (up, down): 2.255E-02 0.000E+00 total cpu time spent up to now is 620.3 secs total energy = -858.94599889 Ry Harris-Foulkes estimate = -858.94610405 Ry estimated scf accuracy < 0.00007123 Ry iteration # 89 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.6 negative rho (up, down): 2.752E-02 0.000E+00 total cpu time spent up to now is 625.7 secs total energy = -858.94614507 Ry Harris-Foulkes estimate = -858.94601505 Ry estimated scf accuracy < 0.00005712 Ry iteration # 90 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.4 negative rho (up, down): 3.774E-02 0.000E+00 total cpu time spent up to now is 632.2 secs total energy = -858.94648261 Ry Harris-Foulkes estimate = -858.94621886 Ry estimated scf accuracy < 0.00009127 Ry iteration # 91 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.1 total cpu time spent up to now is 639.8 secs total energy = -858.92722773 Ry Harris-Foulkes estimate = -858.94679193 Ry estimated scf accuracy < 0.00021777 Ry iteration # 92 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 7.6 negative rho (up, down): 1.640E-03 0.000E+00 total cpu time spent up to now is 649.4 secs total energy = -858.94390125 Ry Harris-Foulkes estimate = -858.94504005 Ry estimated scf accuracy < 0.00001368 Ry iteration # 93 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 negative rho (up, down): 5.026E-03 0.000E+00 total cpu time spent up to now is 657.2 secs total energy = -858.94413474 Ry Harris-Foulkes estimate = -858.94463246 Ry estimated scf accuracy < 0.00003654 Ry iteration # 94 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 4.8 total cpu time spent up to now is 664.4 secs total energy = -858.94352437 Ry Harris-Foulkes estimate = -858.94437941 Ry estimated scf accuracy < 0.00005715 Ry iteration # 95 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.0 negative rho (up, down): 1.652E-01 0.000E+00 total cpu time spent up to now is 672.7 secs total energy = -858.89884035 Ry Harris-Foulkes estimate = -858.94496651 Ry estimated scf accuracy < 0.00001721 Ry iteration # 96 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 9.7 total cpu time spent up to now is 685.6 secs total energy = -858.56711528 Ry Harris-Foulkes estimate = -858.98931904 Ry estimated scf accuracy < 0.13076215 Ry iteration # 97 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 9.9 negative rho (up, down): 1.767E-02 0.000E+00 total cpu time spent up to now is 698.9 secs total energy = -858.94302856 Ry Harris-Foulkes estimate = -858.94536279 Ry estimated scf accuracy < 0.00000370 Ry iteration # 98 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 5.7 total cpu time spent up to now is 707.4 secs total energy = -858.93895902 Ry Harris-Foulkes estimate = -858.94585090 Ry estimated scf accuracy < 0.00003448 Ry iteration # 99 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 6.1 total cpu time spent up to now is 716.1 secs total energy = -858.94520670 Ry Harris-Foulkes estimate = -858.94519098 Ry estimated scf accuracy < 0.00000778 Ry iteration #100 ecut= 80.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.13E-09, avg # of iterations = 3.1 negative rho (up, down): 2.724E-03 0.000E+00 total cpu time spent up to now is 721.6 secs total energy = -858.94165423 Ry Harris-Foulkes estimate = -858.94525657 Ry estimated scf accuracy < 0.00000580 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Mn2Sb.save init_run : 1.59s CPU 1.65s WALL ( 1 calls) electrons : 710.31s CPU 718.76s WALL ( 1 calls) Called by init_run: wfcinit : 1.40s CPU 1.44s WALL ( 1 calls) potinit : 0.02s CPU 0.02s WALL ( 1 calls) Called by electrons: c_bands : 644.27s CPU 651.99s WALL ( 100 calls) sum_band : 58.18s CPU 58.83s WALL ( 100 calls) v_of_rho : 0.30s CPU 0.31s WALL ( 101 calls) v_h : 0.02s CPU 0.03s WALL ( 101 calls) v_xc : 0.28s CPU 0.28s WALL ( 101 calls) newd : 7.22s CPU 7.21s WALL ( 101 calls) mix_rho : 0.36s CPU 0.36s WALL ( 100 calls) Called by c_bands: init_us_2 : 1.70s CPU 1.78s WALL ( 4221 calls) cegterg : 618.50s CPU 625.50s WALL ( 2100 calls) Called by sum_band: sum_band:bec : 5.12s CPU 5.37s WALL ( 2100 calls) addusdens : 2.26s CPU 2.25s WALL ( 100 calls) Called by *egterg: h_psi : 334.42s CPU 338.62s WALL ( 12000 calls) s_psi : 19.22s CPU 19.07s WALL ( 12000 calls) g_psi : 1.21s CPU 1.14s WALL ( 9879 calls) cdiaghg : 173.95s CPU 175.71s WALL ( 11979 calls) cegterg:over : 32.45s CPU 32.33s WALL ( 9879 calls) cegterg:upda : 27.36s CPU 28.00s WALL ( 9879 calls) cegterg:last : 12.38s CPU 12.56s WALL ( 2638 calls) cdiaghg:chol : 10.24s CPU 10.51s WALL ( 11979 calls) cdiaghg:inve : 7.10s CPU 7.32s WALL ( 11979 calls) cdiaghg:para : 13.37s CPU 13.59s WALL ( 23958 calls) Called by h_psi: h_psi:vloc : 271.20s CPU 275.01s WALL ( 12000 calls) h_psi:vnl : 61.87s CPU 62.16s WALL ( 12000 calls) add_vuspsi : 33.59s CPU 34.11s WALL ( 12000 calls) General routines calbec : 36.48s CPU 36.03s WALL ( 14100 calls) fft : 0.36s CPU 0.42s WALL ( 1919 calls) fftw : 294.96s CPU 298.95s WALL ( 2810928 calls) davcio : 0.00s CPU 0.03s WALL ( 39 calls) Parallel routines fft_scatter : 98.40s CPU 100.74s WALL ( 2812847 calls) PWSCF : 11m53.02s CPU 12m 1.87s WALL This run was terminated on: 20:34: 9 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=