Program PWSCF v.5.3.0 (svn rev. 11974) starts on 5Jan2017 at 21: 9:27 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 Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF: wavefunction(s) 4S 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 75 45 12 2563 1185 178 Max 76 46 13 2570 1198 183 Sum 2725 1639 463 92415 42897 6471 bravais-lattice index = 14 lattice parameter (alat) = 10.3047 a.u. unit-cell volume = 755.9401 (a.u.)^3 number of atoms/cell = 8 number of atomic types = 2 number of electrons = 130.00 number of Kohn-Sham states= 156 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)= 10.304676 celldm(2)= 1.000000 celldm(3)= 0.797726 celldm(4)= 0.000000 celldm(5)= 0.000000 celldm(6)= -0.500000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.500000 0.866025 0.000000 ) a(3) = ( 0.000000 0.000000 0.797726 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.577350 -0.000000 ) b(2) = ( 0.000000 1.154701 -0.000000 ) b(3) = ( 0.000000 0.000000 1.253563 ) 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 Rh read from file: /users/gautes/Pseudo/Rh.rel-pbe-spn-rrkjus_psl.1.0.0.UPF MD5 check sum: 05b2c48bcc7a2cf2a48258d60087199c Pseudo is Ultrasoft + core correction, Zval = 17.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1233 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 W 14.00 183.84000 W( 1.00) Rh 17.00 102.90550 Rh( 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 ) ( -0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( -0.3988630 ) 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 ) ( -0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( -0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( 0.3988630 ) 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 ) ( -0.3988630 ) 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 ) ( -0.3988630 ) 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= 15 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2507126), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.5014253), wk = 0.0160000 k( 4) = ( 0.0000000 0.2309401 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2309401 0.2507126), wk = 0.0960000 k( 6) = ( 0.0000000 0.2309401 0.5014253), wk = 0.0960000 k( 7) = ( 0.0000000 0.4618802 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4618802 0.2507126), wk = 0.0960000 k( 9) = ( 0.0000000 0.4618802 0.5014253), wk = 0.0960000 k( 10) = ( 0.2000000 0.3464102 -0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.3464102 0.2507126), wk = 0.0960000 k( 12) = ( 0.2000000 0.3464102 0.5014253), wk = 0.0960000 k( 13) = ( 0.2000000 0.5773503 -0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.5773503 0.2507126), wk = 0.0960000 k( 15) = ( 0.2000000 0.5773503 0.5014253), wk = 0.0960000 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0080000 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0160000 k( 4) = ( 0.0000000 0.2000000 -0.0000000), wk = 0.0480000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0960000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0960000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0480000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0960000 k( 9) = ( 0.0000000 0.4000000 0.4000000), wk = 0.0960000 k( 10) = ( 0.2000000 0.2000000 0.0000000), wk = 0.0480000 k( 11) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0960000 k( 12) = ( 0.2000000 0.2000000 0.4000000), wk = 0.0960000 k( 13) = ( 0.2000000 0.4000000 0.0000000), wk = 0.0480000 k( 14) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0960000 k( 15) = ( 0.2000000 0.4000000 0.4000000), wk = 0.0960000 Dense grid: 92415 G-vectors FFT dimensions: ( 64, 64, 54) Smooth grid: 42897 G-vectors FFT dimensions: ( 50, 50, 40) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.74 Mb ( 310, 156) NL pseudopotentials 0.64 Mb ( 155, 272) Each V/rho on FFT grid 0.12 Mb ( 8192) Each G-vector array 0.02 Mb ( 2565) G-vector shells 0.01 Mb ( 1174) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 2.95 Mb ( 310, 624) Each subspace H/S matrix 0.37 Mb ( 156, 156) Each matrix 1.29 Mb ( 272, 2, 156) Arrays for rho mixing 1.00 Mb ( 8192, 8) Check: negative/imaginary core charge= -0.000004 0.000000 Initial potential from superposition of free atoms starting charge 129.99590, renormalised to 130.00000 Starting wfc are 172 randomized atomic wfcs total cpu time spent up to now is 6.2 secs per-process dynamical memory: 52.4 Mb Self-consistent Calculation iteration # 1 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.3 negative rho (up, down): 1.389E-03 0.000E+00 total cpu time spent up to now is 15.0 secs total energy = -1674.18868012 Ry Harris-Foulkes estimate = -1675.89909781 Ry estimated scf accuracy < 2.04737662 Ry iteration # 2 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.2 negative rho (up, down): 2.212E-01 0.000E+00 total cpu time spent up to now is 25.2 secs total energy = -1672.63145104 Ry Harris-Foulkes estimate = -1680.32175518 Ry estimated scf accuracy < 38.71554437 Ry iteration # 3 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.9 negative rho (up, down): 4.794E+02 0.000E+00 total cpu time spent up to now is 39.1 secs total energy = -974.85888560 Ry Harris-Foulkes estimate = -1738.99194055 Ry estimated scf accuracy < 416076.77632835 Ry iteration # 4 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.7 negative rho (up, down): 3.622E+02 0.000E+00 total cpu time spent up to now is 54.4 secs total energy = -1386.30400442 Ry Harris-Foulkes estimate = -2134.57753345 Ry estimated scf accuracy < 480796.74163289 Ry iteration # 5 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.5 negative rho (up, down): 3.811E+02 0.000E+00 total cpu time spent up to now is 67.3 secs total energy = -996.28999438 Ry Harris-Foulkes estimate = -1764.45686259 Ry estimated scf accuracy < 453052.17589242 Ry iteration # 6 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.0 negative rho (up, down): 3.915E+02 0.000E+00 total cpu time spent up to now is 80.4 secs total energy = -1369.29994414 Ry Harris-Foulkes estimate = -2124.51188562 Ry estimated scf accuracy < 480591.25115887 Ry iteration # 7 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.0 negative rho (up, down): 3.748E+02 0.000E+00 total cpu time spent up to now is 92.2 secs total energy = -601.49208892 Ry Harris-Foulkes estimate = -1778.65333349 Ry estimated scf accuracy < 457121.89127256 Ry iteration # 8 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.9 negative rho (up, down): 3.972E+02 0.000E+00 total cpu time spent up to now is 106.5 secs total energy = -2550.88464279 Ry Harris-Foulkes estimate = -2533.30055714 Ry estimated scf accuracy < 483701.98857705 Ry iteration # 9 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.1 negative rho (up, down): 6.517E+02 0.000E+00 total cpu time spent up to now is 114.1 secs total energy = -3031.73978206 Ry Harris-Foulkes estimate = -2551.17967386 Ry estimated scf accuracy < 484869.87015258 Ry iteration # 10 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.7 negative rho (up, down): 7.291E+02 0.000E+00 total cpu time spent up to now is 125.6 secs total energy = -3170.16699119 Ry Harris-Foulkes estimate = -3032.56483893 Ry estimated scf accuracy < 486483.61987761 Ry iteration # 11 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.1 negative rho (up, down): 7.519E+02 0.000E+00 total cpu time spent up to now is 132.2 secs total energy = -2837.01129961 Ry Harris-Foulkes estimate = -3170.22813641 Ry estimated scf accuracy < 486837.70445246 Ry iteration # 12 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.3 negative rho (up, down): 7.595E+02 0.000E+00 total cpu time spent up to now is 138.9 secs total energy = -5396.73545577 Ry Harris-Foulkes estimate = -2837.13490467 Ry estimated scf accuracy < 486028.34514269 Ry iteration # 13 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.7 negative rho (up, down): 7.659E+02 0.000E+00 total cpu time spent up to now is 154.3 secs total energy = -8782.14437380 Ry Harris-Foulkes estimate = -5416.17532987 Ry estimated scf accuracy < 490174.63619480 Ry iteration # 14 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.5 negative rho (up, down): 7.670E+02 0.000E+00 total cpu time spent up to now is 168.3 secs total energy = -9017.71328968 Ry Harris-Foulkes estimate = -8788.22006344 Ry estimated scf accuracy < 494298.51951007 Ry iteration # 15 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.3 negative rho (up, down): 7.676E+02 0.000E+00 total cpu time spent up to now is 174.4 secs total energy = -9326.12188698 Ry Harris-Foulkes estimate = -9017.74573573 Ry estimated scf accuracy < 494550.69209867 Ry iteration # 16 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.0 negative rho (up, down): 9.452E+02 0.000E+00 total cpu time spent up to now is 180.3 secs total energy = 261968.81146863 Ry Harris-Foulkes estimate = -9326.14341256 Ry estimated scf accuracy < 494890.54810091 Ry iteration # 17 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 1.57E-03, avg # of iterations = 19.7 negative rho (up, down): 6.119E+02 0.000E+00 total cpu time spent up to now is 230.3 secs total energy = -163389.12269975 Ry Harris-Foulkes estimate = -380803.73920029 Ry estimated scf accuracy < 873416.57658686 Ry iteration # 18 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 9.2 negative rho (up, down): 6.955E+02 0.000E+00 total cpu time spent up to now is 252.5 secs total energy = -45820.01101672 Ry Harris-Foulkes estimate = -163720.39895568 Ry estimated scf accuracy < 656278.22044279 Ry iteration # 19 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 8.9 negative rho (up, down): 7.337E+02 0.000E+00 total cpu time spent up to now is 281.3 secs total energy = -15107.50819879 Ry Harris-Foulkes estimate = -46200.92032841 Ry estimated scf accuracy < 536019.80134014 Ry iteration # 20 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.7 negative rho (up, down): 7.453E+02 0.000E+00 total cpu time spent up to now is 296.8 secs total energy = 7.26401469 Ry Harris-Foulkes estimate = -15154.48549574 Ry estimated scf accuracy < 502040.83639852 Ry iteration # 21 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.0 negative rho (up, down): 2.817E+02 0.000E+00 total cpu time spent up to now is 314.2 secs total energy = -13.62459209 Ry Harris-Foulkes estimate = -3084.71373467 Ry estimated scf accuracy < 485298.94039933 Ry iteration # 22 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.3 negative rho (up, down): 4.190E+02 0.000E+00 total cpu time spent up to now is 330.2 secs total energy = 535.48911215 Ry Harris-Foulkes estimate = -3101.00662977 Ry estimated scf accuracy < 485581.33031253 Ry iteration # 23 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.1 negative rho (up, down): 3.785E+02 0.000E+00 total cpu time spent up to now is 344.6 secs total energy = -238.99774745 Ry Harris-Foulkes estimate = -3573.82007059 Ry estimated scf accuracy < 485876.59530244 Ry iteration # 24 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.9 negative rho (up, down): 3.849E+02 0.000E+00 total cpu time spent up to now is 359.1 secs total energy = 5914.77831953 Ry Harris-Foulkes estimate = -2866.16417228 Ry estimated scf accuracy < 485050.79484305 Ry iteration # 25 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.8 negative rho (up, down): 3.912E+02 0.000E+00 total cpu time spent up to now is 375.9 secs total energy = -3419.09805153 Ry Harris-Foulkes estimate = -9030.69566394 Ry estimated scf accuracy < 493213.27417151 Ry iteration # 26 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.1 negative rho (up, down): 6.514E+02 0.000E+00 total cpu time spent up to now is 387.2 secs total energy = -5355.67059048 Ry Harris-Foulkes estimate = -3424.17224803 Ry estimated scf accuracy < 487058.19243041 Ry iteration # 27 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.9 negative rho (up, down): 7.304E+02 0.000E+00 total cpu time spent up to now is 398.2 secs total energy = -5997.10554888 Ry Harris-Foulkes estimate = -5357.20717768 Ry estimated scf accuracy < 489910.38892459 Ry iteration # 28 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.2 negative rho (up, down): 7.538E+02 0.000E+00 total cpu time spent up to now is 405.7 secs total energy = -5973.04917835 Ry Harris-Foulkes estimate = -5997.29547076 Ry estimated scf accuracy < 490773.06792049 Ry iteration # 29 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.4 negative rho (up, down): 7.607E+02 0.000E+00 total cpu time spent up to now is 412.4 secs total energy = -5816.95133688 Ry Harris-Foulkes estimate = -5973.09941955 Ry estimated scf accuracy < 490767.83450777 Ry iteration # 30 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 negative rho (up, down): 7.621E+02 0.000E+00 total cpu time spent up to now is 418.9 secs total energy = -5140.80319110 Ry Harris-Foulkes estimate = -5816.98515510 Ry estimated scf accuracy < 490594.22291502 Ry iteration # 31 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.1 negative rho (up, down): 7.639E+02 0.000E+00 total cpu time spent up to now is 426.4 secs total energy = -6291.95411828 Ry Harris-Foulkes estimate = -5140.97874061 Ry estimated scf accuracy < 489789.12936782 Ry iteration # 32 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.5 negative rho (up, down): 7.663E+02 0.000E+00 total cpu time spent up to now is 433.7 secs total energy = -8098.81435825 Ry Harris-Foulkes estimate = -6292.45999419 Ry estimated scf accuracy < 491168.43116575 Ry iteration # 33 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.7 negative rho (up, down): 1.251E+03 0.000E+00 total cpu time spent up to now is 443.0 secs total energy = 461608.78792175 Ry Harris-Foulkes estimate = -8099.90239836 Ry estimated scf accuracy < 493497.09403260 Ry iteration # 34 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 16.4 negative rho (up, down): 1.312E+03 0.000E+00 total cpu time spent up to now is 489.2 secs total energy = -583680.29405300 Ry Harris-Foulkes estimate =-1112089.12986573 Ry estimated scf accuracy < 1606130.57577680 Ry iteration # 35 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 15.2 negative rho (up, down): 9.325E+02 0.000E+00 total cpu time spent up to now is 512.5 secs total energy = -169116.17560032 Ry Harris-Foulkes estimate = -583866.23031762 Ry estimated scf accuracy < 1079140.13221598 Ry iteration # 36 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 8.2 negative rho (up, down): 8.610E+02 0.000E+00 total cpu time spent up to now is 538.5 secs total energy = -80231.19669061 Ry Harris-Foulkes estimate = -169769.44133136 Ry estimated scf accuracy < 661462.51707512 Ry iteration # 37 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.0 negative rho (up, down): 8.254E+02 0.000E+00 total cpu time spent up to now is 554.6 secs total energy = -47071.07588809 Ry Harris-Foulkes estimate = -80272.05026721 Ry estimated scf accuracy < 571432.84595599 Ry iteration # 38 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.2 negative rho (up, down): 7.878E+02 0.000E+00 total cpu time spent up to now is 574.8 secs total energy = -23429.43327320 Ry Harris-Foulkes estimate = -47093.70877758 Ry estimated scf accuracy < 536930.77942626 Ry iteration # 39 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.9 negative rho (up, down): 7.712E+02 0.000E+00 total cpu time spent up to now is 589.2 secs total energy = -11703.61574757 Ry Harris-Foulkes estimate = -23454.68682986 Ry estimated scf accuracy < 511646.99668719 Ry iteration # 40 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.5 negative rho (up, down): 7.632E+02 0.000E+00 total cpu time spent up to now is 601.9 secs total energy = -4615.29370867 Ry Harris-Foulkes estimate = -11710.17955654 Ry estimated scf accuracy < 497865.66454680 Ry iteration # 41 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.3 negative rho (up, down): 7.493E+02 0.000E+00 total cpu time spent up to now is 613.9 secs total energy = 10514.02908893 Ry Harris-Foulkes estimate = -4621.97489012 Ry estimated scf accuracy < 489506.52658957 Ry iteration # 42 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.2 negative rho (up, down): 2.876E+02 0.000E+00 total cpu time spent up to now is 631.2 secs total energy = -8197.99592362 Ry Harris-Foulkes estimate = -13781.66812120 Ry estimated scf accuracy < 498416.32862188 Ry iteration # 43 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.1 negative rho (up, down): 6.239E+02 0.000E+00 total cpu time spent up to now is 647.0 secs total energy = -10464.71787897 Ry Harris-Foulkes estimate = -8235.72019958 Ry estimated scf accuracy < 492885.93677178 Ry iteration # 44 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.0 negative rho (up, down): 7.163E+02 0.000E+00 total cpu time spent up to now is 659.0 secs total energy = -2525.74469959 Ry Harris-Foulkes estimate = -10466.21819567 Ry estimated scf accuracy < 496318.43502550 Ry iteration # 45 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.1 negative rho (up, down): 7.447E+02 0.000E+00 total cpu time spent up to now is 672.1 secs total energy = -1741.38173794 Ry Harris-Foulkes estimate = -2536.23162494 Ry estimated scf accuracy < 485096.35528359 Ry iteration # 46 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 7.078E+02 0.000E+00 total cpu time spent up to now is 679.5 secs total energy = -742.89621355 Ry Harris-Foulkes estimate = -1749.51775502 Ry estimated scf accuracy < 410364.24308123 Ry iteration # 47 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.0 negative rho (up, down): 2.927E+02 0.000E+00 total cpu time spent up to now is 692.7 secs total energy = -1301.23195665 Ry Harris-Foulkes estimate = -2576.70681426 Ry estimated scf accuracy < 483812.61178516 Ry iteration # 48 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.5 negative rho (up, down): 4.047E+02 0.000E+00 total cpu time spent up to now is 706.6 secs total energy = -1419.21111323 Ry Harris-Foulkes estimate = -1780.32914964 Ry estimated scf accuracy < 462375.24286635 Ry iteration # 49 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.0 negative rho (up, down): 3.520E+02 0.000E+00 total cpu time spent up to now is 718.5 secs total energy = 484.02192941 Ry Harris-Foulkes estimate = -1702.92103132 Ry estimated scf accuracy < 433992.99728538 Ry iteration # 50 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.9 negative rho (up, down): 4.072E+02 0.000E+00 total cpu time spent up to now is 732.9 secs total energy = -8412.40078928 Ry Harris-Foulkes estimate = -3678.37007336 Ry estimated scf accuracy < 486562.00837706 Ry iteration # 51 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.5 negative rho (up, down): 6.565E+02 0.000E+00 total cpu time spent up to now is 742.7 secs total energy = -7083.40202725 Ry Harris-Foulkes estimate = -8416.65552702 Ry estimated scf accuracy < 493634.40902129 Ry iteration # 52 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.3 negative rho (up, down): 7.329E+02 0.000E+00 total cpu time spent up to now is 752.2 secs total energy = -7548.80968626 Ry Harris-Foulkes estimate = -7084.14403616 Ry estimated scf accuracy < 492075.74981720 Ry iteration # 53 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.1 negative rho (up, down): 7.556E+02 0.000E+00 total cpu time spent up to now is 758.9 secs total energy = -7392.04252022 Ry Harris-Foulkes estimate = -7548.90522118 Ry estimated scf accuracy < 492735.56419754 Ry iteration # 54 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.3 negative rho (up, down): 7.625E+02 0.000E+00 total cpu time spent up to now is 765.6 secs total energy = -7457.40226348 Ry Harris-Foulkes estimate = -7392.07787680 Ry estimated scf accuracy < 492544.74675345 Ry iteration # 55 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.0 negative rho (up, down): 7.646E+02 0.000E+00 total cpu time spent up to now is 771.5 secs total energy = -7476.35463351 Ry Harris-Foulkes estimate = -7457.40833626 Ry estimated scf accuracy < 492632.78225497 Ry iteration # 56 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 1.0 negative rho (up, down): 7.664E+02 0.000E+00 total cpu time spent up to now is 777.4 secs total energy = -8370.00069977 Ry Harris-Foulkes estimate = -7476.35725454 Ry estimated scf accuracy < 492658.02788277 Ry iteration # 57 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.1 negative rho (up, down): 7.655E+02 0.000E+00 total cpu time spent up to now is 784.3 secs total energy = -7497.36908275 Ry Harris-Foulkes estimate = -8370.19607977 Ry estimated scf accuracy < 493900.55597886 Ry iteration # 58 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 1.186E+03 0.000E+00 total cpu time spent up to now is 791.6 secs total energy = 470530.16855719 Ry Harris-Foulkes estimate = -7497.55544567 Ry estimated scf accuracy < 492687.37421320 Ry iteration # 59 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 12.4 negative rho (up, down): 1.048E+03 0.000E+00 total cpu time spent up to now is 824.8 secs total energy = -430734.49279023 Ry Harris-Foulkes estimate =-1166647.32527169 Ry estimated scf accuracy < 1658534.33709816 Ry iteration # 60 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 9.2 negative rho (up, down): 9.015E+02 0.000E+00 total cpu time spent up to now is 850.0 secs total energy = -154276.62634376 Ry Harris-Foulkes estimate = -431137.48882034 Ry estimated scf accuracy < 923451.74762382 Ry iteration # 61 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 9.1 negative rho (up, down): 7.575E+02 0.000E+00 total cpu time spent up to now is 868.4 secs total energy = -27272.64556210 Ry Harris-Foulkes estimate = -154444.31451465 Ry estimated scf accuracy < 645906.14807008 Ry iteration # 62 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.5 negative rho (up, down): 7.343E+02 0.000E+00 total cpu time spent up to now is 884.1 secs total energy = 17288.51596600 Ry Harris-Foulkes estimate = -27402.59593827 Ry estimated scf accuracy < 516335.92828019 Ry iteration # 63 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 7.3 negative rho (up, down): 3.160E+02 0.000E+00 total cpu time spent up to now is 900.8 secs total energy = -19837.25506187 Ry Harris-Foulkes estimate = -20707.63763723 Ry estimated scf accuracy < 506609.95855088 Ry iteration # 64 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.9 negative rho (up, down): 6.027E+02 0.000E+00 total cpu time spent up to now is 915.2 secs total energy = 32528.11540490 Ry Harris-Foulkes estimate = -19844.79705289 Ry estimated scf accuracy < 507467.95190618 Ry iteration # 65 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.3 negative rho (up, down): 3.790E+02 0.000E+00 total cpu time spent up to now is 933.3 secs total energy = -31494.89976634 Ry Harris-Foulkes estimate = -37002.89095323 Ry estimated scf accuracy < 523710.09164036 Ry iteration # 66 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 6.735E+02 0.000E+00 total cpu time spent up to now is 943.0 secs total energy = -29037.00496100 Ry Harris-Foulkes estimate = -31497.93943413 Ry estimated scf accuracy < 520314.09884179 Ry iteration # 67 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.1 negative rho (up, down): 7.104E+02 0.000E+00 total cpu time spent up to now is 953.1 secs total energy = 11557.66714671 Ry Harris-Foulkes estimate = -29039.72220220 Ry estimated scf accuracy < 518140.97394371 Ry iteration # 68 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 7.9 negative rho (up, down): 2.861E+02 0.000E+00 total cpu time spent up to now is 969.1 secs total energy = 6762.96440362 Ry Harris-Foulkes estimate = -14749.97703200 Ry estimated scf accuracy < 499558.72690619 Ry iteration # 69 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.0 negative rho (up, down): 4.276E+02 0.000E+00 total cpu time spent up to now is 988.1 secs total energy = -7951.03667806 Ry Harris-Foulkes estimate = -9944.62496026 Ry estimated scf accuracy < 494496.19280369 Ry iteration # 70 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.3 negative rho (up, down): 6.631E+02 0.000E+00 total cpu time spent up to now is 999.5 secs total energy = -6505.76328576 Ry Harris-Foulkes estimate = -7968.89574880 Ry estimated scf accuracy < 493537.79626611 Ry iteration # 71 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.1 negative rho (up, down): 7.347E+02 0.000E+00 total cpu time spent up to now is 1008.8 secs total energy = -6434.87473074 Ry Harris-Foulkes estimate = -6506.52810090 Ry estimated scf accuracy < 491498.10677638 Ry iteration # 72 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.0 negative rho (up, down): 7.490E+02 0.000E+00 total cpu time spent up to now is 1017.3 secs total energy = -387.94837052 Ry Harris-Foulkes estimate = -6435.25427548 Ry estimated scf accuracy < 491450.24425471 Ry iteration # 73 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.0 negative rho (up, down): 2.778E+02 0.000E+00 total cpu time spent up to now is 1032.6 secs total energy = 3168.51778486 Ry Harris-Foulkes estimate = -2701.20097869 Ry estimated scf accuracy < 484232.41708825 Ry iteration # 74 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.1 negative rho (up, down): 4.263E+02 0.000E+00 total cpu time spent up to now is 1048.7 secs total energy = -5664.72665505 Ry Harris-Foulkes estimate = -6304.92084056 Ry estimated scf accuracy < 489233.59880411 Ry iteration # 75 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.7 negative rho (up, down): 6.647E+02 0.000E+00 total cpu time spent up to now is 1057.2 secs total energy = -7323.10908215 Ry Harris-Foulkes estimate = -5665.34983002 Ry estimated scf accuracy < 490154.76788856 Ry iteration # 76 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.3 negative rho (up, down): 7.307E+02 0.000E+00 total cpu time spent up to now is 1066.9 secs total energy = -2612.78831828 Ry Harris-Foulkes estimate = -7324.18543272 Ry estimated scf accuracy < 492706.27306628 Ry iteration # 77 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.4 negative rho (up, down): 7.528E+02 0.000E+00 total cpu time spent up to now is 1078.2 secs total energy = -4340.09949038 Ry Harris-Foulkes estimate = -2616.23852882 Ry estimated scf accuracy < 486096.23807980 Ry iteration # 78 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.1 negative rho (up, down): 7.587E+02 0.000E+00 total cpu time spent up to now is 1086.2 secs total energy = -3385.56451564 Ry Harris-Foulkes estimate = -4342.20782891 Ry estimated scf accuracy < 489068.19453953 Ry iteration # 79 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 negative rho (up, down): 7.596E+02 0.000E+00 total cpu time spent up to now is 1092.9 secs total energy = -2243.41464339 Ry Harris-Foulkes estimate = -3385.76557370 Ry estimated scf accuracy < 487740.85248673 Ry iteration # 80 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 7.623E+02 0.000E+00 total cpu time spent up to now is 1100.8 secs total energy = -5756.71842977 Ry Harris-Foulkes estimate = -2245.17868230 Ry estimated scf accuracy < 484141.67484232 Ry iteration # 81 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 7.638E+02 0.000E+00 total cpu time spent up to now is 1109.6 secs total energy = -5873.76068453 Ry Harris-Foulkes estimate = -5766.88446687 Ry estimated scf accuracy < 490767.01299365 Ry iteration # 82 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.5 negative rho (up, down): 8.287E+02 0.000E+00 total cpu time spent up to now is 1116.7 secs total energy = 246726.83830118 Ry Harris-Foulkes estimate = -5874.17509537 Ry estimated scf accuracy < 490824.96249129 Ry iteration # 83 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 10.5 negative rho (up, down): 7.906E+02 0.000E+00 total cpu time spent up to now is 1144.2 secs total energy = -271740.97449471 Ry Harris-Foulkes estimate = -340744.32977150 Ry estimated scf accuracy < 832986.66728833 Ry iteration # 84 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.1 negative rho (up, down): 8.254E+02 0.000E+00 total cpu time spent up to now is 1159.0 secs total energy = -112409.97985916 Ry Harris-Foulkes estimate = -271836.94214521 Ry estimated scf accuracy < 764812.26451572 Ry iteration # 85 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.9 negative rho (up, down): 8.387E+02 0.000E+00 total cpu time spent up to now is 1173.7 secs total energy = -68350.82314769 Ry Harris-Foulkes estimate = -112533.70502277 Ry estimated scf accuracy < 604894.44574190 Ry iteration # 86 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.7 negative rho (up, down): 7.670E+02 0.000E+00 total cpu time spent up to now is 1185.0 secs total energy = -17707.68382757 Ry Harris-Foulkes estimate = -68363.13216899 Ry estimated scf accuracy < 559841.41371533 Ry iteration # 87 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.1 negative rho (up, down): 7.789E+02 0.000E+00 total cpu time spent up to now is 1200.8 secs total energy = -20014.84501956 Ry Harris-Foulkes estimate = -17783.62020872 Ry estimated scf accuracy < 504914.30475891 Ry iteration # 88 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 negative rho (up, down): 7.840E+02 0.000E+00 total cpu time spent up to now is 1207.5 secs total energy = -21168.60054159 Ry Harris-Foulkes estimate = -20015.13689180 Ry estimated scf accuracy < 507133.78540029 Ry iteration # 89 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 2.0 negative rho (up, down): 7.965E+02 0.000E+00 total cpu time spent up to now is 1214.2 secs total energy = -26918.57819926 Ry Harris-Foulkes estimate = -21168.70555498 Ry estimated scf accuracy < 508614.43411225 Ry iteration # 90 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 7.459E+02 0.000E+00 total cpu time spent up to now is 1221.8 secs total energy = 18826.50239540 Ry Harris-Foulkes estimate = -26919.61442978 Ry estimated scf accuracy < 515317.29698508 Ry iteration # 91 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 7.2 negative rho (up, down): 5.463E+02 0.000E+00 total cpu time spent up to now is 1242.7 secs total energy = -138653.99335031 Ry Harris-Foulkes estimate = -22522.12633410 Ry estimated scf accuracy < 507871.58485683 Ry iteration # 92 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 5.0 negative rho (up, down): 8.674E+02 0.000E+00 total cpu time spent up to now is 1258.2 secs total energy = -134757.04800848 Ry Harris-Foulkes estimate = -138968.40648147 Ry estimated scf accuracy < 629934.80788589 Ry iteration # 93 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.0 negative rho (up, down): 9.156E+02 0.000E+00 total cpu time spent up to now is 1268.3 secs total energy = -107919.07825882 Ry Harris-Foulkes estimate = -134757.92615243 Ry estimated scf accuracy < 626191.69329277 Ry iteration # 94 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.1 negative rho (up, down): 9.047E+02 0.000E+00 total cpu time spent up to now is 1280.5 secs total energy = -86502.48540626 Ry Harris-Foulkes estimate = -107924.58234483 Ry estimated scf accuracy < 599304.47179674 Ry iteration # 95 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.5 negative rho (up, down): 7.433E+02 0.000E+00 total cpu time spent up to now is 1298.6 secs total energy = 30634.01587903 Ry Harris-Foulkes estimate = -86516.02194525 Ry estimated scf accuracy < 577721.22805838 Ry iteration # 96 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 8.3 negative rho (up, down): 2.765E+02 0.000E+00 total cpu time spent up to now is 1317.5 secs total energy = 8102.67305292 Ry Harris-Foulkes estimate = -34723.87778042 Ry estimated scf accuracy < 522252.81260705 Ry iteration # 97 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 7.9 negative rho (up, down): 4.286E+02 0.000E+00 total cpu time spent up to now is 1333.3 secs total energy = -7012.22410312 Ry Harris-Foulkes estimate = -11475.41430202 Ry estimated scf accuracy < 496930.87243991 Ry iteration # 98 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 4.5 negative rho (up, down): 6.651E+02 0.000E+00 total cpu time spent up to now is 1349.3 secs total energy = -8120.03770746 Ry Harris-Foulkes estimate = -7086.65491891 Ry estimated scf accuracy < 492302.34168734 Ry iteration # 99 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 3.9 negative rho (up, down): 7.177E+02 0.000E+00 total cpu time spent up to now is 1359.6 secs total energy = 12317.95439124 Ry Harris-Foulkes estimate = -8120.85453796 Ry estimated scf accuracy < 493678.47806346 Ry iteration #100 ecut= 56.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.57E-03, avg # of iterations = 6.8 negative rho (up, down): 2.940E+02 0.000E+00 total cpu time spent up to now is 1380.3 secs total energy = -5982.46548547 Ry Harris-Foulkes estimate = -15594.46009164 Ry estimated scf accuracy < 500204.84695479 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Rh3W.save init_run : 3.25s CPU 3.35s WALL ( 1 calls) electrons : 1357.63s CPU 1374.20s WALL ( 1 calls) Called by init_run: wfcinit : 2.29s CPU 2.33s WALL ( 1 calls) potinit : 0.03s CPU 0.03s WALL ( 1 calls) Called by electrons: c_bands : 1242.40s CPU 1257.84s WALL ( 100 calls) sum_band : 101.18s CPU 102.02s WALL ( 100 calls) v_of_rho : 0.57s CPU 0.56s WALL ( 101 calls) v_h : 0.05s CPU 0.04s WALL ( 101 calls) v_xc : 0.52s CPU 0.52s WALL ( 101 calls) newd : 12.80s CPU 12.78s WALL ( 101 calls) mix_rho : 0.46s CPU 0.48s WALL ( 100 calls) Called by c_bands: init_us_2 : 0.94s CPU 1.02s WALL ( 3015 calls) cegterg : 1222.42s CPU 1234.94s WALL ( 1501 calls) Called by sum_band: sum_band:bec : 15.12s CPU 15.13s WALL ( 1500 calls) addusdens : 7.24s CPU 7.26s WALL ( 100 calls) Called by *egterg: h_psi : 526.20s CPU 532.25s WALL ( 9004 calls) s_psi : 73.83s CPU 73.82s WALL ( 9004 calls) g_psi : 1.22s CPU 1.16s WALL ( 7488 calls) cdiaghg : 480.72s CPU 487.12s WALL ( 8989 calls) cegterg:over : 55.41s CPU 55.57s WALL ( 7488 calls) cegterg:upda : 39.89s CPU 39.90s WALL ( 7488 calls) cegterg:last : 22.55s CPU 22.65s WALL ( 1944 calls) cdiaghg:chol : 31.65s CPU 32.07s WALL ( 8989 calls) cdiaghg:inve : 24.26s CPU 24.68s WALL ( 8989 calls) cdiaghg:para : 44.22s CPU 44.58s WALL ( 17978 calls) Called by h_psi: h_psi:vloc : 419.12s CPU 424.86s WALL ( 9004 calls) h_psi:vnl : 105.77s CPU 106.07s WALL ( 9004 calls) add_vuspsi : 58.59s CPU 58.62s WALL ( 9004 calls) General routines calbec : 60.47s CPU 60.82s WALL ( 10504 calls) fft : 1.17s CPU 1.13s WALL ( 3123 calls) ffts : 0.16s CPU 0.20s WALL ( 804 calls) fftw : 449.78s CPU 455.01s WALL ( 3734764 calls) interpolate : 0.47s CPU 0.52s WALL ( 804 calls) davcio : 0.01s CPU 0.03s WALL ( 33 calls) Parallel routines fft_scatter : 129.46s CPU 131.19s WALL ( 3738691 calls) PWSCF : 22m42.79s CPU 23m 1.02s WALL This run was terminated on: 21:32:28 5Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=