Program PWSCF v.5.3.0 (svn rev. 11974) starts on 3Jan2017 at 13:19:30 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 84 49 14 3244 1425 222 Max 85 50 15 3248 1447 224 Sum 3057 1767 519 116855 51655 8031 bravais-lattice index = 14 lattice parameter (alat) = 13.0864 a.u. unit-cell volume = 1186.6681 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 68.00 number of Kohn-Sham states= 82 kinetic-energy cutoff = 47.0000 Ry charge density cutoff = 324.0000 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)= 13.086352 celldm(2)= 0.692274 celldm(3)= 0.766354 celldm(4)= 0.061920 celldm(5)= 0.000000 celldm(6)= 0.000000 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( 0.000000 0.692274 0.000000 ) a(3) = ( 0.000000 0.047452 0.764883 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 -0.000000 -0.000000 ) b(2) = ( 0.000000 1.444514 -0.089616 ) b(3) = ( 0.000000 0.000000 1.307389 ) PseudoPot. # 1 for O read from file: /users/gautes/Pseudo/O.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: e551570ea340e0688630c94d366e26e3 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1095 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for As read from file: /users/gautes/Pseudo/As.rel-pbe-n-rrkjus_psl.1.0.0.UPF MD5 check sum: 91883ac77fc8b4c49e33555c42516b17 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 1209 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 1 l(6) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 3 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 O 6.00 15.99940 O( 1.00) As 5.00 74.92160 As( 1.00) Sb 5.00 121.76000 Sb( 1.00) 2 Sym. Ops., with inversion, found (note: 2 additional sym.ops. were found but ignored their fractional translations are incommensurate with FFT grid) 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 inversion cryst. s( 2) = ( -1 0 0 ) ( 0 -1 0 ) ( 0 0 -1 ) cart. s( 2) = ( -1.0000000 0.0000000 0.0000000 ) ( 0.0000000 -1.0000000 -0.0000000 ) ( 0.0000000 0.0000000 -1.0000000 ) double point group C_i (-1) there are 4 classes and 2 irreducible representations the character table: E -E i -i G_2+ 1.00 -1.00 1.00 -1.00 G_2- 1.00 -1.00 -1.00 1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E i 2 inversion -i -2 inversion E Cartesian axes number of k points= 62 Fermi-Dirac smearing, width (Ry)= 0.0010 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2614778), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.5229556), wk = 0.0166667 k( 4) = ( 0.0000000 0.2407523 -0.0149359), wk = 0.0166667 k( 5) = ( 0.0000000 0.2407523 0.2465419), wk = 0.0166667 k( 6) = ( 0.0000000 0.2407523 0.5080197), wk = 0.0166667 k( 7) = ( 0.0000000 0.2407523 -0.5378916), wk = 0.0166667 k( 8) = ( 0.0000000 0.2407523 -0.2764137), wk = 0.0166667 k( 9) = ( 0.0000000 0.4815047 -0.0298719), wk = 0.0166667 k( 10) = ( 0.0000000 0.4815047 0.2316059), wk = 0.0166667 k( 11) = ( 0.0000000 0.4815047 0.4930837), wk = 0.0166667 k( 12) = ( 0.0000000 0.4815047 -0.5528275), wk = 0.0166667 k( 13) = ( 0.0000000 0.4815047 -0.2913497), wk = 0.0166667 k( 14) = ( 0.0000000 -0.7222570 0.0448078), wk = 0.0083333 k( 15) = ( 0.0000000 -0.7222570 0.3062856), wk = 0.0166667 k( 16) = ( 0.0000000 -0.7222570 0.5677634), wk = 0.0166667 k( 17) = ( 0.2500000 -0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 -0.0000000 0.2614778), wk = 0.0166667 k( 19) = ( 0.2500000 -0.0000000 0.5229556), wk = 0.0166667 k( 20) = ( 0.2500000 0.2407523 -0.0149359), wk = 0.0166667 k( 21) = ( 0.2500000 0.2407523 0.2465419), wk = 0.0166667 k( 22) = ( 0.2500000 0.2407523 0.5080197), wk = 0.0166667 k( 23) = ( 0.2500000 0.2407523 -0.5378916), wk = 0.0166667 k( 24) = ( 0.2500000 0.2407523 -0.2764137), wk = 0.0166667 k( 25) = ( 0.2500000 0.4815047 -0.0298719), wk = 0.0166667 k( 26) = ( 0.2500000 0.4815047 0.2316059), wk = 0.0166667 k( 27) = ( 0.2500000 0.4815047 0.4930837), wk = 0.0166667 k( 28) = ( 0.2500000 0.4815047 -0.5528275), wk = 0.0166667 k( 29) = ( 0.2500000 0.4815047 -0.2913497), wk = 0.0166667 k( 30) = ( 0.2500000 -0.7222570 0.0448078), wk = 0.0166667 k( 31) = ( 0.2500000 -0.7222570 0.3062856), wk = 0.0166667 k( 32) = ( 0.2500000 -0.7222570 0.5677634), wk = 0.0166667 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.2614778), wk = 0.0166667 k( 35) = ( -0.5000000 0.0000000 0.5229556), wk = 0.0166667 k( 36) = ( -0.5000000 0.2407523 -0.0149359), wk = 0.0166667 k( 37) = ( -0.5000000 0.2407523 0.2465419), wk = 0.0166667 k( 38) = ( -0.5000000 0.2407523 0.5080197), wk = 0.0166667 k( 39) = ( -0.5000000 0.2407523 -0.5378916), wk = 0.0166667 k( 40) = ( -0.5000000 0.2407523 -0.2764137), wk = 0.0166667 k( 41) = ( -0.5000000 0.4815047 -0.0298719), wk = 0.0166667 k( 42) = ( -0.5000000 0.4815047 0.2316059), wk = 0.0166667 k( 43) = ( -0.5000000 0.4815047 0.4930837), wk = 0.0166667 k( 44) = ( -0.5000000 0.4815047 -0.5528275), wk = 0.0166667 k( 45) = ( -0.5000000 0.4815047 -0.2913497), wk = 0.0166667 k( 46) = ( -0.5000000 -0.7222570 0.0448078), wk = 0.0083333 k( 47) = ( -0.5000000 -0.7222570 0.3062856), wk = 0.0166667 k( 48) = ( -0.5000000 -0.7222570 0.5677634), wk = 0.0166667 k( 49) = ( 0.2500000 -0.0000000 -0.2614778), wk = 0.0166667 k( 50) = ( 0.2500000 -0.0000000 -0.5229556), wk = 0.0166667 k( 51) = ( 0.2500000 -0.2407523 0.0149359), wk = 0.0166667 k( 52) = ( 0.2500000 -0.2407523 -0.2465419), wk = 0.0166667 k( 53) = ( 0.2500000 -0.2407523 -0.5080197), wk = 0.0166667 k( 54) = ( 0.2500000 -0.2407523 0.5378916), wk = 0.0166667 k( 55) = ( 0.2500000 -0.2407523 0.2764137), wk = 0.0166667 k( 56) = ( 0.2500000 -0.4815047 0.0298719), wk = 0.0166667 k( 57) = ( 0.2500000 -0.4815047 -0.2316059), wk = 0.0166667 k( 58) = ( 0.2500000 -0.4815047 -0.4930837), wk = 0.0166667 k( 59) = ( 0.2500000 -0.4815047 0.5528275), wk = 0.0166667 k( 60) = ( 0.2500000 -0.4815047 0.2913497), wk = 0.0166667 k( 61) = ( 0.2500000 0.7222570 -0.3062856), wk = 0.0166667 k( 62) = ( 0.2500000 0.7222570 -0.5677634), wk = 0.0166667 cryst. coord. k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0083333 k( 2) = ( 0.0000000 0.0000000 0.2000000), wk = 0.0166667 k( 3) = ( 0.0000000 0.0000000 0.4000000), wk = 0.0166667 k( 4) = ( 0.0000000 0.1666667 -0.0000000), wk = 0.0166667 k( 5) = ( 0.0000000 0.1666667 0.2000000), wk = 0.0166667 k( 6) = ( 0.0000000 0.1666667 0.4000000), wk = 0.0166667 k( 7) = ( 0.0000000 0.1666667 -0.4000000), wk = 0.0166667 k( 8) = ( 0.0000000 0.1666667 -0.2000000), wk = 0.0166667 k( 9) = ( 0.0000000 0.3333333 -0.0000000), wk = 0.0166667 k( 10) = ( 0.0000000 0.3333333 0.2000000), wk = 0.0166667 k( 11) = ( 0.0000000 0.3333333 0.4000000), wk = 0.0166667 k( 12) = ( 0.0000000 0.3333333 -0.4000000), wk = 0.0166667 k( 13) = ( 0.0000000 0.3333333 -0.2000000), wk = 0.0166667 k( 14) = ( 0.0000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 15) = ( 0.0000000 -0.5000000 0.2000000), wk = 0.0166667 k( 16) = ( 0.0000000 -0.5000000 0.4000000), wk = 0.0166667 k( 17) = ( 0.2500000 0.0000000 -0.0000000), wk = 0.0166667 k( 18) = ( 0.2500000 0.0000000 0.2000000), wk = 0.0166667 k( 19) = ( 0.2500000 0.0000000 0.4000000), wk = 0.0166667 k( 20) = ( 0.2500000 0.1666667 -0.0000000), wk = 0.0166667 k( 21) = ( 0.2500000 0.1666667 0.2000000), wk = 0.0166667 k( 22) = ( 0.2500000 0.1666667 0.4000000), wk = 0.0166667 k( 23) = ( 0.2500000 0.1666667 -0.4000000), wk = 0.0166667 k( 24) = ( 0.2500000 0.1666667 -0.2000000), wk = 0.0166667 k( 25) = ( 0.2500000 0.3333333 0.0000000), wk = 0.0166667 k( 26) = ( 0.2500000 0.3333333 0.2000000), wk = 0.0166667 k( 27) = ( 0.2500000 0.3333333 0.4000000), wk = 0.0166667 k( 28) = ( 0.2500000 0.3333333 -0.4000000), wk = 0.0166667 k( 29) = ( 0.2500000 0.3333333 -0.2000000), wk = 0.0166667 k( 30) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0166667 k( 31) = ( 0.2500000 -0.5000000 0.2000000), wk = 0.0166667 k( 32) = ( 0.2500000 -0.5000000 0.4000000), wk = 0.0166667 k( 33) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0083333 k( 34) = ( -0.5000000 0.0000000 0.2000000), wk = 0.0166667 k( 35) = ( -0.5000000 0.0000000 0.4000000), wk = 0.0166667 k( 36) = ( -0.5000000 0.1666667 0.0000000), wk = 0.0166667 k( 37) = ( -0.5000000 0.1666667 0.2000000), wk = 0.0166667 k( 38) = ( -0.5000000 0.1666667 0.4000000), wk = 0.0166667 k( 39) = ( -0.5000000 0.1666667 -0.4000000), wk = 0.0166667 k( 40) = ( -0.5000000 0.1666667 -0.2000000), wk = 0.0166667 k( 41) = ( -0.5000000 0.3333333 0.0000000), wk = 0.0166667 k( 42) = ( -0.5000000 0.3333333 0.2000000), wk = 0.0166667 k( 43) = ( -0.5000000 0.3333333 0.4000000), wk = 0.0166667 k( 44) = ( -0.5000000 0.3333333 -0.4000000), wk = 0.0166667 k( 45) = ( -0.5000000 0.3333333 -0.2000000), wk = 0.0166667 k( 46) = ( -0.5000000 -0.5000000 -0.0000000), wk = 0.0083333 k( 47) = ( -0.5000000 -0.5000000 0.2000000), wk = 0.0166667 k( 48) = ( -0.5000000 -0.5000000 0.4000000), wk = 0.0166667 k( 49) = ( 0.2500000 0.0000000 -0.2000000), wk = 0.0166667 k( 50) = ( 0.2500000 0.0000000 -0.4000000), wk = 0.0166667 k( 51) = ( 0.2500000 -0.1666667 0.0000000), wk = 0.0166667 k( 52) = ( 0.2500000 -0.1666667 -0.2000000), wk = 0.0166667 k( 53) = ( 0.2500000 -0.1666667 -0.4000000), wk = 0.0166667 k( 54) = ( 0.2500000 -0.1666667 0.4000000), wk = 0.0166667 k( 55) = ( 0.2500000 -0.1666667 0.2000000), wk = 0.0166667 k( 56) = ( 0.2500000 -0.3333333 0.0000000), wk = 0.0166667 k( 57) = ( 0.2500000 -0.3333333 -0.2000000), wk = 0.0166667 k( 58) = ( 0.2500000 -0.3333333 -0.4000000), wk = 0.0166667 k( 59) = ( 0.2500000 -0.3333333 0.4000000), wk = 0.0166667 k( 60) = ( 0.2500000 -0.3333333 0.2000000), wk = 0.0166667 k( 61) = ( 0.2500000 0.5000000 -0.2000000), wk = 0.0166667 k( 62) = ( 0.2500000 0.5000000 -0.4000000), wk = 0.0166667 Dense grid: 116855 G-vectors FFT dimensions: ( 75, 54, 60) Smooth grid: 51655 G-vectors FFT dimensions: ( 60, 40, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.47 Mb ( 374, 82) NL pseudopotentials 0.59 Mb ( 187, 208) Each V/rho on FFT grid 0.12 Mb ( 8100) Each G-vector array 0.02 Mb ( 3248) G-vector shells 0.02 Mb ( 3082) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.87 Mb ( 374, 328) Each subspace H/S matrix 0.10 Mb ( 82, 82) Each matrix 0.52 Mb ( 208, 2, 82) Arrays for rho mixing 0.99 Mb ( 8100, 8) Initial potential from superposition of free atoms starting charge 67.99837, renormalised to 68.00000 Starting wfc are 96 randomized atomic wfcs total cpu time spent up to now is 7.1 secs per-process dynamical memory: 70.7 Mb Self-consistent Calculation iteration # 1 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 3.0 total cpu time spent up to now is 21.9 secs total energy = -337.77421145 Ry Harris-Foulkes estimate = -340.62645604 Ry estimated scf accuracy < 3.79892575 Ry iteration # 2 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 3.4 total cpu time spent up to now is 42.6 secs total energy = -338.83107016 Ry Harris-Foulkes estimate = -341.10196628 Ry estimated scf accuracy < 4.86794153 Ry iteration # 3 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.59E-03, avg # of iterations = 1.0 total cpu time spent up to now is 53.6 secs total energy = -339.00646663 Ry Harris-Foulkes estimate = -339.25523320 Ry estimated scf accuracy < 0.72206141 Ry iteration # 4 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.06E-03, avg # of iterations = 4.0 total cpu time spent up to now is 74.4 secs total energy = -339.81197313 Ry Harris-Foulkes estimate = -339.89687081 Ry estimated scf accuracy < 0.38605391 Ry iteration # 5 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.68E-04, avg # of iterations = 1.0 negative rho (up, down): 1.073E-04 0.000E+00 total cpu time spent up to now is 85.4 secs total energy = -339.77562295 Ry Harris-Foulkes estimate = -339.82038370 Ry estimated scf accuracy < 0.20765350 Ry iteration # 6 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.05E-04, avg # of iterations = 2.2 negative rho (up, down): 1.565E-03 0.000E+00 total cpu time spent up to now is 97.3 secs total energy = -339.76967143 Ry Harris-Foulkes estimate = -339.78849429 Ry estimated scf accuracy < 0.08500307 Ry iteration # 7 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-04, avg # of iterations = 3.8 negative rho (up, down): 3.276E-03 0.000E+00 total cpu time spent up to now is 113.6 secs total energy = -339.78905963 Ry Harris-Foulkes estimate = -339.78966167 Ry estimated scf accuracy < 0.00853801 Ry iteration # 8 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.26E-05, avg # of iterations = 6.4 negative rho (up, down): 4.339E-03 0.000E+00 total cpu time spent up to now is 133.1 secs total energy = -339.79137577 Ry Harris-Foulkes estimate = -339.79127367 Ry estimated scf accuracy < 0.00349197 Ry iteration # 9 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.14E-06, avg # of iterations = 2.5 negative rho (up, down): 5.153E-05 0.000E+00 total cpu time spent up to now is 145.5 secs total energy = -339.78812610 Ry Harris-Foulkes estimate = -339.79145475 Ry estimated scf accuracy < 0.00297889 Ry iteration # 10 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.38E-06, avg # of iterations = 3.5 total cpu time spent up to now is 162.6 secs total energy = -339.78777124 Ry Harris-Foulkes estimate = -339.78949765 Ry estimated scf accuracy < 0.00243546 Ry iteration # 11 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.58E-06, avg # of iterations = 3.6 total cpu time spent up to now is 180.1 secs total energy = -339.78541233 Ry Harris-Foulkes estimate = -339.78850255 Ry estimated scf accuracy < 0.00075169 Ry iteration # 12 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 3.5 total cpu time spent up to now is 199.1 secs total energy = -339.78655060 Ry Harris-Foulkes estimate = -339.78736491 Ry estimated scf accuracy < 0.00096147 Ry iteration # 13 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.11E-06, avg # of iterations = 2.0 negative rho (up, down): 3.034E-04 0.000E+00 total cpu time spent up to now is 214.4 secs total energy = -339.78675728 Ry Harris-Foulkes estimate = -339.78708139 Ry estimated scf accuracy < 0.00066301 Ry iteration # 14 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.75E-07, avg # of iterations = 2.0 negative rho (up, down): 7.015E-04 0.000E+00 total cpu time spent up to now is 228.6 secs total energy = -339.78690631 Ry Harris-Foulkes estimate = -339.78694695 Ry estimated scf accuracy < 0.00018153 Ry iteration # 15 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.67E-07, avg # of iterations = 2.8 negative rho (up, down): 6.274E-04 0.000E+00 total cpu time spent up to now is 243.1 secs total energy = -339.78693200 Ry Harris-Foulkes estimate = -339.78693826 Ry estimated scf accuracy < 0.00003293 Ry iteration # 16 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.84E-08, avg # of iterations = 3.3 negative rho (up, down): 6.157E-04 0.000E+00 total cpu time spent up to now is 262.1 secs total energy = -339.78695081 Ry Harris-Foulkes estimate = -339.78694725 Ry estimated scf accuracy < 0.00000212 Ry iteration # 17 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.12E-09, avg # of iterations = 2.7 negative rho (up, down): 6.163E-04 0.000E+00 total cpu time spent up to now is 278.3 secs total energy = -339.78695688 Ry Harris-Foulkes estimate = -339.78695277 Ry estimated scf accuracy < 0.00000150 Ry iteration # 18 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.21E-09, avg # of iterations = 2.8 negative rho (up, down): 5.850E-04 0.000E+00 total cpu time spent up to now is 294.6 secs total energy = -339.78694697 Ry Harris-Foulkes estimate = -339.78695872 Ry estimated scf accuracy < 0.00000148 Ry iteration # 19 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.18E-09, avg # of iterations = 3.0 negative rho (up, down): 5.101E-04 0.000E+00 total cpu time spent up to now is 311.7 secs total energy = -339.78685837 Ry Harris-Foulkes estimate = -339.78695012 Ry estimated scf accuracy < 0.00000145 Ry iteration # 20 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.13E-09, avg # of iterations = 3.9 negative rho (up, down): 5.088E-04 0.000E+00 total cpu time spent up to now is 334.1 secs total energy = -339.78691285 Ry Harris-Foulkes estimate = -339.78691726 Ry estimated scf accuracy < 0.00000129 Ry iteration # 21 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-09, avg # of iterations = 3.0 negative rho (up, down): 4.027E-04 0.000E+00 total cpu time spent up to now is 351.6 secs total energy = -339.78691456 Ry Harris-Foulkes estimate = -339.78691628 Ry estimated scf accuracy < 0.00000098 Ry iteration # 22 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.44E-09, avg # of iterations = 3.0 negative rho (up, down): 3.915E-04 0.000E+00 total cpu time spent up to now is 371.0 secs total energy = -339.78692349 Ry Harris-Foulkes estimate = -339.78692268 Ry estimated scf accuracy < 0.00000088 Ry iteration # 23 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.29E-09, avg # of iterations = 3.0 negative rho (up, down): 4.668E-04 0.000E+00 total cpu time spent up to now is 389.8 secs total energy = -339.78692534 Ry Harris-Foulkes estimate = -339.78692828 Ry estimated scf accuracy < 0.00000082 Ry iteration # 24 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.21E-09, avg # of iterations = 3.0 negative rho (up, down): 6.061E-04 0.000E+00 total cpu time spent up to now is 409.8 secs total energy = -339.78693808 Ry Harris-Foulkes estimate = -339.78693908 Ry estimated scf accuracy < 0.00000066 Ry iteration # 25 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.73E-10, avg # of iterations = 3.1 negative rho (up, down): 1.207E-03 0.000E+00 total cpu time spent up to now is 429.8 secs total energy = -339.78692866 Ry Harris-Foulkes estimate = -339.78694607 Ry estimated scf accuracy < 0.00000060 Ry iteration # 26 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 8.75E-10, avg # of iterations = 3.9 negative rho (up, down): 3.481E-03 0.000E+00 total cpu time spent up to now is 452.6 secs total energy = -339.78684763 Ry Harris-Foulkes estimate = -339.78695523 Ry estimated scf accuracy < 0.00000042 Ry iteration # 27 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 6.12E-10, avg # of iterations = 4.0 negative rho (up, down): 6.998E-03 0.000E+00 total cpu time spent up to now is 477.1 secs total energy = -339.78687286 Ry Harris-Foulkes estimate = -339.78696554 Ry estimated scf accuracy < 0.00000016 Ry iteration # 28 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.29E-10, avg # of iterations = 4.3 negative rho (up, down): 8.881E-03 0.000E+00 total cpu time spent up to now is 501.9 secs total energy = -339.78696043 Ry Harris-Foulkes estimate = -339.78697626 Ry estimated scf accuracy < 0.00000015 Ry iteration # 29 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 negative rho (up, down): 7.747E-03 0.000E+00 total cpu time spent up to now is 526.1 secs total energy = -339.78697393 Ry Harris-Foulkes estimate = -339.78698682 Ry estimated scf accuracy < 0.00000023 Ry iteration # 30 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 negative rho (up, down): 6.661E-03 0.000E+00 total cpu time spent up to now is 549.4 secs total energy = -339.78697114 Ry Harris-Foulkes estimate = -339.78698474 Ry estimated scf accuracy < 0.00000019 Ry iteration # 31 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 negative rho (up, down): 6.767E-03 0.000E+00 total cpu time spent up to now is 573.2 secs total energy = -339.78698144 Ry Harris-Foulkes estimate = -339.78698069 Ry estimated scf accuracy < 0.00000016 Ry iteration # 32 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 2.0 negative rho (up, down): 7.136E-03 0.000E+00 total cpu time spent up to now is 588.0 secs total energy = -339.78698154 Ry Harris-Foulkes estimate = -339.78698151 Ry estimated scf accuracy < 0.00000017 Ry iteration # 33 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 3.0 negative rho (up, down): 9.259E-03 0.000E+00 total cpu time spent up to now is 607.5 secs total energy = -339.78695496 Ry Harris-Foulkes estimate = -339.78698276 Ry estimated scf accuracy < 0.00000017 Ry iteration # 34 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 4.0 negative rho (up, down): 4.811E-03 0.000E+00 total cpu time spent up to now is 631.8 secs total energy = -339.78680548 Ry Harris-Foulkes estimate = -339.78698924 Ry estimated scf accuracy < 0.00000021 Ry iteration # 35 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.17E-10, avg # of iterations = 5.0 negative rho (up, down): 1.202E-03 0.000E+00 total cpu time spent up to now is 657.7 secs total energy = -339.78647525 Ry Harris-Foulkes estimate = -339.78696987 Ry estimated scf accuracy < 0.00000014 Ry iteration # 36 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 5.0 negative rho (up, down): 6.097E-03 0.000E+00 total cpu time spent up to now is 685.4 secs total energy = -339.78635147 Ry Harris-Foulkes estimate = -339.78691850 Ry estimated scf accuracy < 0.00000057 Ry iteration # 37 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 5.0 negative rho (up, down): 1.632E-02 0.000E+00 total cpu time spent up to now is 713.5 secs total energy = -339.78642751 Ry Harris-Foulkes estimate = -339.78696926 Ry estimated scf accuracy < 0.00000016 Ry iteration # 38 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 5.0 negative rho (up, down): 1.073E-02 0.000E+00 total cpu time spent up to now is 741.8 secs total energy = -339.78685591 Ry Harris-Foulkes estimate = -339.78699860 Ry estimated scf accuracy < 0.00000129 Ry iteration # 39 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 5.0 negative rho (up, down): 4.348E-03 0.000E+00 total cpu time spent up to now is 768.2 secs total energy = -339.78663334 Ry Harris-Foulkes estimate = -339.78699569 Ry estimated scf accuracy < 0.00000036 Ry iteration # 40 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.04E-10, avg # of iterations = 5.0 negative rho (up, down): 1.836E-03 0.000E+00 total cpu time spent up to now is 795.4 secs total energy = -339.78677823 Ry Harris-Foulkes estimate = -339.78695901 Ry estimated scf accuracy < 0.00000013 Ry iteration # 41 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 5.0 negative rho (up, down): 1.259E-03 0.000E+00 total cpu time spent up to now is 821.5 secs total energy = -339.78690301 Ry Harris-Foulkes estimate = -339.78694139 Ry estimated scf accuracy < 0.00000030 Ry iteration # 42 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 1.307E-03 0.000E+00 total cpu time spent up to now is 845.9 secs total energy = -339.78694299 Ry Harris-Foulkes estimate = -339.78693715 Ry estimated scf accuracy < 0.00000049 Ry iteration # 43 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 3.0 negative rho (up, down): 1.349E-03 0.000E+00 total cpu time spent up to now is 863.5 secs total energy = -339.78694470 Ry Harris-Foulkes estimate = -339.78694335 Ry estimated scf accuracy < 0.00000047 Ry iteration # 44 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 3.0 negative rho (up, down): 2.339E-03 0.000E+00 total cpu time spent up to now is 880.5 secs total energy = -339.78689195 Ry Harris-Foulkes estimate = -339.78694498 Ry estimated scf accuracy < 0.00000044 Ry iteration # 45 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.2 negative rho (up, down): 5.273E-03 0.000E+00 total cpu time spent up to now is 905.2 secs total energy = -339.78682061 Ry Harris-Foulkes estimate = -339.78695857 Ry estimated scf accuracy < 0.00000023 Ry iteration # 46 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 5.0 negative rho (up, down): 9.114E-03 0.000E+00 total cpu time spent up to now is 931.1 secs total energy = -339.78686482 Ry Harris-Foulkes estimate = -339.78696948 Ry estimated scf accuracy < 0.00000014 Ry iteration # 47 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 5.0 negative rho (up, down): 1.046E-02 0.000E+00 total cpu time spent up to now is 956.7 secs total energy = -339.78698175 Ry Harris-Foulkes estimate = -339.78698229 Ry estimated scf accuracy < 0.00000025 Ry iteration # 48 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 1.130E-02 0.000E+00 total cpu time spent up to now is 980.2 secs total energy = -339.78699447 Ry Harris-Foulkes estimate = -339.78699341 Ry estimated scf accuracy < 0.00000036 Ry iteration # 49 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.1 negative rho (up, down): 9.630E-03 0.000E+00 total cpu time spent up to now is 1003.2 secs total energy = -339.78697393 Ry Harris-Foulkes estimate = -339.78699852 Ry estimated scf accuracy < 0.00000045 Ry iteration # 50 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.0 negative rho (up, down): 2.571E-03 0.000E+00 total cpu time spent up to now is 1027.2 secs total energy = -339.78639915 Ry Harris-Foulkes estimate = -339.78699121 Ry estimated scf accuracy < 0.00000030 Ry iteration # 51 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 5.0 negative rho (up, down): 1.360E-03 0.000E+00 total cpu time spent up to now is 1055.8 secs total energy = -339.78684513 Ry Harris-Foulkes estimate = -339.78694069 Ry estimated scf accuracy < 0.00000023 Ry iteration # 52 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 4.9 negative rho (up, down): 1.279E-03 0.000E+00 total cpu time spent up to now is 1081.1 secs total energy = -339.78640088 Ry Harris-Foulkes estimate = -339.78693427 Ry estimated scf accuracy < 0.00000047 Ry iteration # 53 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 5.0 negative rho (up, down): 4.609E-03 0.000E+00 total cpu time spent up to now is 1108.9 secs total energy = -339.78538667 Ry Harris-Foulkes estimate = -339.78685240 Ry estimated scf accuracy < 0.00000222 Ry iteration # 54 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.91E-10, avg # of iterations = 6.3 negative rho (up, down): 9.719E-03 0.000E+00 total cpu time spent up to now is 1139.9 secs total energy = -339.78676241 Ry Harris-Foulkes estimate = -339.78694117 Ry estimated scf accuracy < 0.00000013 Ry iteration # 55 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 1.358E-02 0.000E+00 total cpu time spent up to now is 1166.6 secs total energy = -339.78692478 Ry Harris-Foulkes estimate = -339.78697319 Ry estimated scf accuracy < 0.00000029 Ry iteration # 56 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.9 negative rho (up, down): 1.506E-02 0.000E+00 total cpu time spent up to now is 1191.9 secs total energy = -339.78700851 Ry Harris-Foulkes estimate = -339.78700228 Ry estimated scf accuracy < 0.00000076 Ry iteration # 57 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 1.123E-02 0.000E+00 total cpu time spent up to now is 1215.1 secs total energy = -339.78693083 Ry Harris-Foulkes estimate = -339.78701699 Ry estimated scf accuracy < 0.00000105 Ry iteration # 58 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.6 negative rho (up, down): 1.327E-02 0.000E+00 total cpu time spent up to now is 1240.1 secs total energy = -339.78698825 Ry Harris-Foulkes estimate = -339.78699675 Ry estimated scf accuracy < 0.00000044 Ry iteration # 59 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 7.993E-03 0.000E+00 total cpu time spent up to now is 1264.3 secs total energy = -339.78681596 Ry Harris-Foulkes estimate = -339.78700833 Ry estimated scf accuracy < 0.00000071 Ry iteration # 60 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 7.034E-03 0.000E+00 total cpu time spent up to now is 1290.5 secs total energy = -339.78697379 Ry Harris-Foulkes estimate = -339.78697967 Ry estimated scf accuracy < 0.00000020 Ry iteration # 61 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 9.440E-03 0.000E+00 total cpu time spent up to now is 1314.2 secs total energy = -339.78694937 Ry Harris-Foulkes estimate = -339.78698065 Ry estimated scf accuracy < 0.00000017 Ry iteration # 62 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.1 negative rho (up, down): 1.665E-03 0.000E+00 total cpu time spent up to now is 1338.7 secs total energy = -339.78607939 Ry Harris-Foulkes estimate = -339.78699047 Ry estimated scf accuracy < 0.00000028 Ry iteration # 63 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.2 negative rho (up, down): 1.053E-03 0.000E+00 total cpu time spent up to now is 1368.2 secs total energy = -339.78644442 Ry Harris-Foulkes estimate = -339.78692349 Ry estimated scf accuracy < 0.00000036 Ry iteration # 64 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 2.987E-03 0.000E+00 total cpu time spent up to now is 1395.9 secs total energy = -339.78611365 Ry Harris-Foulkes estimate = -339.78686316 Ry estimated scf accuracy < 0.00000173 Ry iteration # 65 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.1 negative rho (up, down): 1.054E-03 0.000E+00 total cpu time spent up to now is 1424.6 secs total energy = -339.78605336 Ry Harris-Foulkes estimate = -339.78695275 Ry estimated scf accuracy < 0.00000018 Ry iteration # 66 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.1 negative rho (up, down): 1.260E-03 0.000E+00 total cpu time spent up to now is 1453.3 secs total energy = -339.78686137 Ry Harris-Foulkes estimate = -339.78687648 Ry estimated scf accuracy < 0.00000171 Ry iteration # 67 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 4.600E-03 0.000E+00 total cpu time spent up to now is 1476.9 secs total energy = -339.78542938 Ry Harris-Foulkes estimate = -339.78687639 Ry estimated scf accuracy < 0.00000216 Ry iteration # 68 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 6.2 negative rho (up, down): 1.024E-02 0.000E+00 total cpu time spent up to now is 1507.7 secs total energy = -339.78671942 Ry Harris-Foulkes estimate = -339.78693211 Ry estimated scf accuracy < 0.00000014 Ry iteration # 69 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 1.098E-02 0.000E+00 total cpu time spent up to now is 1534.7 secs total energy = -339.78699159 Ry Harris-Foulkes estimate = -339.78697105 Ry estimated scf accuracy < 0.00000035 Ry iteration # 70 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 1.086E-02 0.000E+00 total cpu time spent up to now is 1557.5 secs total energy = -339.78699677 Ry Harris-Foulkes estimate = -339.78699479 Ry estimated scf accuracy < 0.00000043 Ry iteration # 71 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 2.2 negative rho (up, down): 1.140E-02 0.000E+00 total cpu time spent up to now is 1572.8 secs total energy = -339.78699778 Ry Harris-Foulkes estimate = -339.78699686 Ry estimated scf accuracy < 0.00000042 Ry iteration # 72 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.2 negative rho (up, down): 1.120E-02 0.000E+00 total cpu time spent up to now is 1593.0 secs total energy = -339.78699822 Ry Harris-Foulkes estimate = -339.78699936 Ry estimated scf accuracy < 0.00000048 Ry iteration # 73 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 3.0 negative rho (up, down): 1.204E-02 0.000E+00 total cpu time spent up to now is 1610.0 secs total energy = -339.78699843 Ry Harris-Foulkes estimate = -339.78699844 Ry estimated scf accuracy < 0.00000046 Ry iteration # 74 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 1.584E-02 0.000E+00 total cpu time spent up to now is 1632.9 secs total energy = -339.78696170 Ry Harris-Foulkes estimate = -339.78700229 Ry estimated scf accuracy < 0.00000054 Ry iteration # 75 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.4 negative rho (up, down): 4.962E-03 0.000E+00 total cpu time spent up to now is 1658.1 secs total energy = -339.78622137 Ry Harris-Foulkes estimate = -339.78702157 Ry estimated scf accuracy < 0.00000125 Ry iteration # 76 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.2 negative rho (up, down): 1.621E-03 0.000E+00 total cpu time spent up to now is 1686.9 secs total energy = -339.78665605 Ry Harris-Foulkes estimate = -339.78695222 Ry estimated scf accuracy < 0.00000015 Ry iteration # 77 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 9.954E-04 0.000E+00 total cpu time spent up to now is 1713.9 secs total energy = -339.78681924 Ry Harris-Foulkes estimate = -339.78692953 Ry estimated scf accuracy < 0.00000037 Ry iteration # 78 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.9 negative rho (up, down): 9.663E-04 0.000E+00 total cpu time spent up to now is 1739.3 secs total energy = -339.78690763 Ry Harris-Foulkes estimate = -339.78691619 Ry estimated scf accuracy < 0.00000080 Ry iteration # 79 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 9.877E-04 0.000E+00 total cpu time spent up to now is 1763.1 secs total energy = -339.78692030 Ry Harris-Foulkes estimate = -339.78691613 Ry estimated scf accuracy < 0.00000100 Ry iteration # 80 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 6.132E-03 0.000E+00 total cpu time spent up to now is 1786.2 secs total energy = -339.78603079 Ry Harris-Foulkes estimate = -339.78692649 Ry estimated scf accuracy < 0.00000082 Ry iteration # 81 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.2 negative rho (up, down): 4.541E-03 0.000E+00 total cpu time spent up to now is 1815.3 secs total energy = -339.78694751 Ry Harris-Foulkes estimate = -339.78694887 Ry estimated scf accuracy < 0.00000014 Ry iteration # 82 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 3.548E-03 0.000E+00 total cpu time spent up to now is 1839.5 secs total energy = -339.78695611 Ry Harris-Foulkes estimate = -339.78697314 Ry estimated scf accuracy < 0.00000014 Ry iteration # 83 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 2.713E-03 0.000E+00 total cpu time spent up to now is 1862.9 secs total energy = -339.78694517 Ry Harris-Foulkes estimate = -339.78696890 Ry estimated scf accuracy < 0.00000016 Ry iteration # 84 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 9.071E-03 0.000E+00 total cpu time spent up to now is 1886.8 secs total energy = -339.78654862 Ry Harris-Foulkes estimate = -339.78696253 Ry estimated scf accuracy < 0.00000021 Ry iteration # 85 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 1.099E-02 0.000E+00 total cpu time spent up to now is 1914.7 secs total energy = -339.78697110 Ry Harris-Foulkes estimate = -339.78697740 Ry estimated scf accuracy < 0.00000026 Ry iteration # 86 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 6.854E-03 0.000E+00 total cpu time spent up to now is 1939.0 secs total energy = -339.78686074 Ry Harris-Foulkes estimate = -339.78699426 Ry estimated scf accuracy < 0.00000043 Ry iteration # 87 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 6.152E-03 0.000E+00 total cpu time spent up to now is 1965.2 secs total energy = -339.78697424 Ry Harris-Foulkes estimate = -339.78697922 Ry estimated scf accuracy < 0.00000018 Ry iteration # 88 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 3.941E-03 0.000E+00 total cpu time spent up to now is 1988.0 secs total energy = -339.78691667 Ry Harris-Foulkes estimate = -339.78697846 Ry estimated scf accuracy < 0.00000016 Ry iteration # 89 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.1 negative rho (up, down): 1.512E-03 0.000E+00 total cpu time spent up to now is 2012.6 secs total energy = -339.78673479 Ry Harris-Foulkes estimate = -339.78696812 Ry estimated scf accuracy < 0.00000016 Ry iteration # 90 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 2.959E-03 0.000E+00 total cpu time spent up to now is 2039.0 secs total energy = -339.78686554 Ry Harris-Foulkes estimate = -339.78693780 Ry estimated scf accuracy < 0.00000041 Ry iteration # 91 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.8 negative rho (up, down): 4.398E-03 0.000E+00 total cpu time spent up to now is 2064.2 secs total energy = -339.78693708 Ry Harris-Foulkes estimate = -339.78696494 Ry estimated scf accuracy < 0.00000018 Ry iteration # 92 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 5.742E-03 0.000E+00 total cpu time spent up to now is 2088.6 secs total energy = -339.78695817 Ry Harris-Foulkes estimate = -339.78697142 Ry estimated scf accuracy < 0.00000014 Ry iteration # 93 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 4.248E-03 0.000E+00 total cpu time spent up to now is 2112.6 secs total energy = -339.78694887 Ry Harris-Foulkes estimate = -339.78697672 Ry estimated scf accuracy < 0.00000015 Ry iteration # 94 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 4.820E-03 0.000E+00 total cpu time spent up to now is 2136.7 secs total energy = -339.78697097 Ry Harris-Foulkes estimate = -339.78697195 Ry estimated scf accuracy < 0.00000014 Ry iteration # 95 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 8.497E-03 0.000E+00 total cpu time spent up to now is 2159.3 secs total energy = -339.78686875 Ry Harris-Foulkes estimate = -339.78697460 Ry estimated scf accuracy < 0.00000014 Ry iteration # 96 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 4.284E-03 0.000E+00 total cpu time spent up to now is 2184.8 secs total energy = -339.78680881 Ry Harris-Foulkes estimate = -339.78698366 Ry estimated scf accuracy < 0.00000022 Ry iteration # 97 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 5.183E-03 0.000E+00 total cpu time spent up to now is 2210.8 secs total energy = -339.78696715 Ry Harris-Foulkes estimate = -339.78696900 Ry estimated scf accuracy < 0.00000015 Ry iteration # 98 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 4.0 negative rho (up, down): 5.173E-03 0.000E+00 total cpu time spent up to now is 2234.2 secs total energy = -339.78697589 Ry Harris-Foulkes estimate = -339.78697594 Ry estimated scf accuracy < 0.00000015 Ry iteration # 99 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 1.2 negative rho (up, down): 1.950E-03 0.000E+00 total cpu time spent up to now is 2245.3 secs total energy = -339.78673014 Ry Harris-Foulkes estimate = -339.78697589 Ry estimated scf accuracy < 0.00000015 Ry iteration #100 ecut= 47.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.89E-10, avg # of iterations = 5.0 negative rho (up, down): 2.644E-03 0.000E+00 total cpu time spent up to now is 2272.3 secs total energy = -339.78694247 Ry Harris-Foulkes estimate = -339.78694732 Ry estimated scf accuracy < 0.00000031 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file SbAsO4.save init_run : 5.15s CPU 5.32s WALL ( 1 calls) electrons : 2240.66s CPU 2265.32s WALL ( 1 calls) Called by init_run: wfcinit : 4.61s CPU 4.69s WALL ( 1 calls) potinit : 0.09s CPU 0.09s WALL ( 1 calls) Called by electrons: c_bands : 2036.88s CPU 2059.40s WALL ( 100 calls) sum_band : 194.42s CPU 196.50s WALL ( 100 calls) v_of_rho : 0.58s CPU 0.58s WALL ( 101 calls) v_h : 0.04s CPU 0.04s WALL ( 101 calls) v_xc : 0.54s CPU 0.54s WALL ( 101 calls) newd : 7.90s CPU 7.95s WALL ( 101 calls) mix_rho : 0.56s CPU 0.55s WALL ( 100 calls) Called by c_bands: init_us_2 : 4.50s CPU 4.54s WALL ( 12462 calls) cegterg : 1992.32s CPU 2012.14s WALL ( 6200 calls) Called by sum_band: sum_band:bec : 21.22s CPU 21.21s WALL ( 6200 calls) addusdens : 6.98s CPU 7.01s WALL ( 100 calls) Called by *egterg: h_psi : 1216.78s CPU 1230.75s WALL ( 31162 calls) s_psi : 101.17s CPU 100.72s WALL ( 31162 calls) g_psi : 3.41s CPU 3.53s WALL ( 24900 calls) cdiaghg : 407.37s CPU 412.61s WALL ( 31100 calls) cegterg:over : 99.13s CPU 99.44s WALL ( 24900 calls) cegterg:upda : 70.36s CPU 70.96s WALL ( 24900 calls) cegterg:last : 49.83s CPU 49.53s WALL ( 9687 calls) cdiaghg:chol : 24.29s CPU 24.66s WALL ( 31100 calls) cdiaghg:inve : 16.98s CPU 17.29s WALL ( 31100 calls) cdiaghg:para : 31.34s CPU 31.61s WALL ( 62200 calls) Called by h_psi: h_psi:vloc : 1039.94s CPU 1053.15s WALL ( 31162 calls) h_psi:vnl : 172.68s CPU 173.42s WALL ( 31162 calls) add_vuspsi : 87.88s CPU 87.86s WALL ( 31162 calls) General routines calbec : 105.96s CPU 107.10s WALL ( 37362 calls) fft : 1.30s CPU 1.21s WALL ( 3123 calls) ffts : 0.18s CPU 0.20s WALL ( 804 calls) fftw : 1100.32s CPU 1113.91s WALL ( 9099048 calls) interpolate : 0.56s CPU 0.53s WALL ( 804 calls) davcio : 0.01s CPU 0.07s WALL ( 80 calls) Parallel routines fft_scatter : 391.08s CPU 396.99s WALL ( 9102975 calls) PWSCF : 37m27.52s CPU 37m53.19s WALL This run was terminated on: 13:57:23 3Jan2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=