Program PWSCF v.5.4.0 starts on 12Feb2017 at 4:38:39 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 & OpenMP), running on 72 processor cores Number of MPI processes: 36 Threads/MPI process: 2 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 file V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF: wavefunction(s) 3P 3P 3D 3D renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: one sub-group per band group 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 145 43 13 6817 1090 184 Max 146 44 14 6821 1117 186 Sum 5233 1551 471 245475 39705 6667 bravais-lattice index = 14 lattice parameter (alat) = 10.4818 a.u. unit-cell volume = 884.7889 (a.u.)^3 number of atoms/cell = 12 number of atomic types = 3 number of electrons = 84.00 number of Kohn-Sham states= 100 kinetic-energy cutoff = 48.0000 Ry charge density cutoff = 646.0000 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)= 10.481758 celldm(2)= 1.000000 celldm(3)= 1.000000 celldm(4)= -0.309684 celldm(5)= -0.309684 celldm(6)= -0.380633 crystal axes: (cart. coord. in units of alat) a(1) = ( 1.000000 0.000000 0.000000 ) a(2) = ( -0.380633 0.924726 0.000000 ) a(3) = ( -0.309684 -0.462363 0.830853 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.411617 0.601791 ) b(2) = ( 0.000000 1.081401 0.601791 ) b(3) = ( 0.000000 0.000000 1.203583 ) 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 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 PseudoPot. # 3 for V read from file: /users/gautes/Pseudo/V.rel-pbe-spnl-rrkjus_psl.1.0.0.UPF MD5 check sum: 97c593a54d8a0043da5648c660d67431 Pseudo is Ultrasoft + core correction, Zval = 13.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9656 Using radial grid of 1181 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) Sb 5.00 121.76000 Sb( 1.00) V 13.00 50.94150 V( 1.00) No symmetry found (note: 1 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 ) double point group C_1 (1) there are 2 classes and 1 irreducible representations the character table: E -E G_2 1.00 -1.00 the symmetry operations in each class and the name of the first element: E 1 identity -E -1 identity E Cartesian axes number of k points= 63 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 0.2407165), wk = 0.0160000 k( 3) = ( 0.0000000 0.0000000 0.4814331), wk = 0.0160000 k( 4) = ( 0.0000000 0.2162802 0.1203583), wk = 0.0160000 k( 5) = ( 0.0000000 0.2162802 0.3610748), wk = 0.0160000 k( 6) = ( 0.0000000 0.2162802 0.6017913), wk = 0.0160000 k( 7) = ( 0.0000000 0.4325604 0.2407165), wk = 0.0160000 k( 8) = ( 0.0000000 0.4325604 0.4814331), wk = 0.0160000 k( 9) = ( 0.0000000 0.4325604 -0.0000000), wk = 0.0160000 k( 10) = ( 0.2000000 0.0823233 0.1203583), wk = 0.0160000 k( 11) = ( 0.2000000 0.0823233 0.3610748), wk = 0.0160000 k( 12) = ( 0.2000000 0.0823233 0.6017913), wk = 0.0160000 k( 13) = ( 0.2000000 0.2986035 0.2407165), wk = 0.0160000 k( 14) = ( 0.2000000 0.2986035 0.4814331), wk = 0.0160000 k( 15) = ( 0.2000000 0.2986035 -0.0000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.5148838 0.3610748), wk = 0.0160000 k( 17) = ( 0.2000000 0.5148838 0.6017913), wk = 0.0160000 k( 18) = ( 0.2000000 0.5148838 -0.1203583), wk = 0.0160000 k( 19) = ( 0.2000000 -0.3502371 -0.1203583), wk = 0.0160000 k( 20) = ( 0.2000000 -0.3502371 0.3610748), wk = 0.0160000 k( 21) = ( 0.2000000 -0.3502371 -0.6017913), wk = 0.0160000 k( 22) = ( 0.2000000 -0.1339569 0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.1339569 0.2407165), wk = 0.0160000 k( 24) = ( 0.2000000 -0.1339569 0.4814331), wk = 0.0160000 k( 25) = ( 0.4000000 0.1646467 0.2407165), wk = 0.0160000 k( 26) = ( 0.4000000 0.1646467 0.4814331), wk = 0.0160000 k( 27) = ( 0.4000000 0.1646467 -0.0000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.3809269 0.3610748), wk = 0.0160000 k( 29) = ( 0.4000000 0.3809269 0.6017913), wk = 0.0160000 k( 30) = ( 0.4000000 0.3809269 -0.1203583), wk = 0.0160000 k( 31) = ( 0.4000000 0.5972071 0.4814331), wk = 0.0160000 k( 32) = ( 0.4000000 0.5972071 0.9628661), wk = 0.0160000 k( 33) = ( 0.4000000 0.5972071 -0.0000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.2679138 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.2679138 0.2407165), wk = 0.0160000 k( 36) = ( 0.4000000 -0.2679138 0.4814331), wk = 0.0160000 k( 37) = ( 0.4000000 -0.0516336 0.1203583), wk = 0.0160000 k( 38) = ( 0.4000000 -0.0516336 0.3610748), wk = 0.0160000 k( 39) = ( 0.4000000 -0.0516336 0.6017913), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2162802 0.1203583), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2162802 0.3610748), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4325604 0.2407165), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4325604 0.4814331), wk = 0.0160000 k( 44) = ( -0.2000000 -0.0823233 0.1203583), wk = 0.0160000 k( 45) = ( -0.2000000 -0.0823233 0.3610748), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2986035 0.2407165), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2986035 0.4814331), wk = 0.0160000 k( 48) = ( -0.2000000 -0.5148838 0.3610748), wk = 0.0160000 k( 49) = ( -0.2000000 -0.5148838 -0.1203583), wk = 0.0160000 k( 50) = ( -0.2000000 0.3502371 -0.1203583), wk = 0.0160000 k( 51) = ( -0.2000000 0.3502371 0.3610748), wk = 0.0160000 k( 52) = ( -0.2000000 0.1339569 0.2407165), wk = 0.0160000 k( 53) = ( -0.2000000 0.1339569 0.4814331), wk = 0.0160000 k( 54) = ( -0.4000000 -0.1646467 0.2407165), wk = 0.0160000 k( 55) = ( -0.4000000 -0.1646467 0.4814331), wk = 0.0160000 k( 56) = ( -0.4000000 -0.3809269 0.3610748), wk = 0.0160000 k( 57) = ( -0.4000000 -0.3809269 -0.1203583), wk = 0.0160000 k( 58) = ( -0.4000000 -0.5972071 0.4814331), wk = 0.0160000 k( 59) = ( -0.4000000 -0.5972071 0.9628661), wk = 0.0160000 k( 60) = ( -0.4000000 0.2679138 0.2407165), wk = 0.0160000 k( 61) = ( -0.4000000 0.2679138 0.4814331), wk = 0.0160000 k( 62) = ( -0.4000000 0.0516336 0.1203583), wk = 0.0160000 k( 63) = ( -0.4000000 0.0516336 0.3610748), wk = 0.0160000 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 = 0.0160000 k( 5) = ( 0.0000000 0.2000000 0.2000000), wk = 0.0160000 k( 6) = ( 0.0000000 0.2000000 0.4000000), wk = 0.0160000 k( 7) = ( 0.0000000 0.4000000 -0.0000000), wk = 0.0160000 k( 8) = ( 0.0000000 0.4000000 0.2000000), wk = 0.0160000 k( 9) = ( 0.0000000 0.4000000 -0.2000000), wk = 0.0160000 k( 10) = ( 0.2000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 11) = ( 0.2000000 -0.0000000 0.2000000), wk = 0.0160000 k( 12) = ( 0.2000000 -0.0000000 0.4000000), wk = 0.0160000 k( 13) = ( 0.2000000 0.2000000 -0.0000000), wk = 0.0160000 k( 14) = ( 0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 15) = ( 0.2000000 0.2000000 -0.2000000), wk = 0.0160000 k( 16) = ( 0.2000000 0.4000000 -0.0000000), wk = 0.0160000 k( 17) = ( 0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 18) = ( 0.2000000 0.4000000 -0.4000000), wk = 0.0160000 k( 19) = ( 0.2000000 -0.4000000 0.0000000), wk = 0.0160000 k( 20) = ( 0.2000000 -0.4000000 0.4000000), wk = 0.0160000 k( 21) = ( 0.2000000 -0.4000000 -0.4000000), wk = 0.0160000 k( 22) = ( 0.2000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 23) = ( 0.2000000 -0.2000000 0.2000000), wk = 0.0160000 k( 24) = ( 0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 25) = ( 0.4000000 -0.0000000 -0.0000000), wk = 0.0160000 k( 26) = ( 0.4000000 -0.0000000 0.2000000), wk = 0.0160000 k( 27) = ( 0.4000000 -0.0000000 -0.2000000), wk = 0.0160000 k( 28) = ( 0.4000000 0.2000000 -0.0000000), wk = 0.0160000 k( 29) = ( 0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 30) = ( 0.4000000 0.2000000 -0.4000000), wk = 0.0160000 k( 31) = ( 0.4000000 0.4000000 -0.0000000), wk = 0.0160000 k( 32) = ( 0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 33) = ( 0.4000000 0.4000000 -0.4000000), wk = 0.0160000 k( 34) = ( 0.4000000 -0.4000000 0.0000000), wk = 0.0160000 k( 35) = ( 0.4000000 -0.4000000 0.2000000), wk = 0.0160000 k( 36) = ( 0.4000000 -0.4000000 0.4000000), wk = 0.0160000 k( 37) = ( 0.4000000 -0.2000000 -0.0000000), wk = 0.0160000 k( 38) = ( 0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 39) = ( 0.4000000 -0.2000000 0.4000000), wk = 0.0160000 k( 40) = ( 0.0000000 -0.2000000 0.2000000), wk = 0.0160000 k( 41) = ( 0.0000000 -0.2000000 0.4000000), wk = 0.0160000 k( 42) = ( 0.0000000 -0.4000000 0.4000000), wk = 0.0160000 k( 43) = ( 0.0000000 -0.4000000 0.6000000), wk = 0.0160000 k( 44) = ( -0.2000000 0.0000000 0.2000000), wk = 0.0160000 k( 45) = ( -0.2000000 0.0000000 0.4000000), wk = 0.0160000 k( 46) = ( -0.2000000 -0.2000000 0.4000000), wk = 0.0160000 k( 47) = ( -0.2000000 -0.2000000 0.6000000), wk = 0.0160000 k( 48) = ( -0.2000000 -0.4000000 0.6000000), wk = 0.0160000 k( 49) = ( -0.2000000 -0.4000000 0.2000000), wk = 0.0160000 k( 50) = ( -0.2000000 0.4000000 -0.2000000), wk = 0.0160000 k( 51) = ( -0.2000000 0.4000000 0.2000000), wk = 0.0160000 k( 52) = ( -0.2000000 0.2000000 0.2000000), wk = 0.0160000 k( 53) = ( -0.2000000 0.2000000 0.4000000), wk = 0.0160000 k( 54) = ( -0.4000000 0.0000000 0.4000000), wk = 0.0160000 k( 55) = ( -0.4000000 0.0000000 0.6000000), wk = 0.0160000 k( 56) = ( -0.4000000 -0.2000000 0.6000000), wk = 0.0160000 k( 57) = ( -0.4000000 -0.2000000 0.2000000), wk = 0.0160000 k( 58) = ( -0.4000000 -0.4000000 0.8000000), wk = 0.0160000 k( 59) = ( -0.4000000 -0.4000000 1.2000000), wk = 0.0160000 k( 60) = ( -0.4000000 0.4000000 0.2000000), wk = 0.0160000 k( 61) = ( -0.4000000 0.4000000 0.4000000), wk = 0.0160000 k( 62) = ( -0.4000000 0.2000000 0.2000000), wk = 0.0160000 k( 63) = ( -0.4000000 0.2000000 0.4000000), wk = 0.0160000 Dense grid: 245475 G-vectors FFT dimensions: ( 90, 90, 90) Smooth grid: 39705 G-vectors FFT dimensions: ( 48, 48, 48) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 0.44 Mb ( 288, 100) NL pseudopotentials 0.54 Mb ( 144, 248) Each V/rho on FFT grid 0.37 Mb ( 24300) Each G-vector array 0.05 Mb ( 6819) G-vector shells 0.02 Mb ( 3013) Largest temporary arrays est. size (Mb) dimensions Auxiliary wavefunctions 1.76 Mb ( 288, 400) Each subspace H/S matrix 0.15 Mb ( 100, 100) Each matrix 0.76 Mb ( 248, 2, 100) Arrays for rho mixing 2.97 Mb ( 24300, 8) Initial potential from superposition of free atoms starting charge 83.99701, renormalised to 84.00000 Starting wfc are 120 randomized atomic wfcs total cpu time spent up to now is 12.0 secs per-process dynamical memory: 6.3 Mb Self-consistent Calculation iteration # 1 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.00E-02, avg # of iterations = 2.0 total cpu time spent up to now is 32.5 secs total energy = -587.98643739 Ry Harris-Foulkes estimate = -591.17622485 Ry estimated scf accuracy < 4.15463706 Ry iteration # 2 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 4.8 total cpu time spent up to now is 68.7 secs total energy = -582.76245129 Ry Harris-Foulkes estimate = -595.45835306 Ry estimated scf accuracy < 54.95766093 Ry iteration # 3 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 6.3 negative rho (up, down): 2.230E-04 0.000E+00 total cpu time spent up to now is 101.0 secs total energy = -589.92487497 Ry Harris-Foulkes estimate = -591.59063168 Ry estimated scf accuracy < 6.72372004 Ry iteration # 4 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.95E-03, avg # of iterations = 2.2 negative rho (up, down): 2.572E-03 0.000E+00 total cpu time spent up to now is 120.9 secs total energy = -590.37508915 Ry Harris-Foulkes estimate = -590.44103898 Ry estimated scf accuracy < 0.62713336 Ry iteration # 5 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.47E-04, avg # of iterations = 5.4 negative rho (up, down): 1.577E-02 0.000E+00 total cpu time spent up to now is 152.2 secs total energy = -590.48645176 Ry Harris-Foulkes estimate = -590.51562338 Ry estimated scf accuracy < 0.26856739 Ry iteration # 6 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.20E-04, avg # of iterations = 1.3 negative rho (up, down): 3.805E-02 0.000E+00 total cpu time spent up to now is 170.1 secs total energy = -590.48652287 Ry Harris-Foulkes estimate = -590.49596331 Ry estimated scf accuracy < 0.15975656 Ry iteration # 7 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 negative rho (up, down): 1.318E-01 0.000E+00 total cpu time spent up to now is 191.0 secs total energy = -590.48630539 Ry Harris-Foulkes estimate = -590.53520274 Ry estimated scf accuracy < 1.36834758 Ry iteration # 8 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.5 negative rho (up, down): 3.193E-02 0.000E+00 total cpu time spent up to now is 217.6 secs total energy = -590.38893431 Ry Harris-Foulkes estimate = -590.56796185 Ry estimated scf accuracy < 0.24199324 Ry iteration # 9 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.90E-04, avg # of iterations = 3.0 negative rho (up, down): 2.295E-02 0.000E+00 total cpu time spent up to now is 243.9 secs total energy = -590.47647973 Ry Harris-Foulkes estimate = -590.48424569 Ry estimated scf accuracy < 0.06589413 Ry iteration # 10 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 7.84E-05, avg # of iterations = 1.0 negative rho (up, down): 1.274E-02 0.000E+00 total cpu time spent up to now is 261.2 secs total energy = -590.46781817 Ry Harris-Foulkes estimate = -590.47868538 Ry estimated scf accuracy < 0.02751062 Ry iteration # 11 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.28E-05, avg # of iterations = 4.8 negative rho (up, down): 1.212E-02 0.000E+00 total cpu time spent up to now is 288.2 secs total energy = -590.47201713 Ry Harris-Foulkes estimate = -590.47243059 Ry estimated scf accuracy < 0.00455130 Ry iteration # 12 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap c_bands: 1 eigenvalues not converged ethr = 5.42E-06, avg # of iterations = 5.3 negative rho (up, down): 9.362E-03 0.000E+00 total cpu time spent up to now is 316.3 secs total energy = -590.47112563 Ry Harris-Foulkes estimate = -590.47283018 Ry estimated scf accuracy < 0.00354876 Ry iteration # 13 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.22E-06, avg # of iterations = 2.2 negative rho (up, down): 4.219E-03 0.000E+00 total cpu time spent up to now is 339.9 secs total energy = -590.46978859 Ry Harris-Foulkes estimate = -590.47206450 Ry estimated scf accuracy < 0.00303616 Ry iteration # 14 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.61E-06, avg # of iterations = 2.0 negative rho (up, down): 1.793E-03 0.000E+00 total cpu time spent up to now is 361.5 secs total energy = -590.46871910 Ry Harris-Foulkes estimate = -590.47027437 Ry estimated scf accuracy < 0.00170849 Ry iteration # 15 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.03E-06, avg # of iterations = 2.0 negative rho (up, down): 5.386E-04 0.000E+00 total cpu time spent up to now is 383.2 secs total energy = -590.46766798 Ry Harris-Foulkes estimate = -590.46898819 Ry estimated scf accuracy < 0.00106699 Ry iteration # 16 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.27E-06, avg # of iterations = 2.0 negative rho (up, down): 4.873E-04 0.000E+00 total cpu time spent up to now is 405.2 secs total energy = -590.46787767 Ry Harris-Foulkes estimate = -590.46789616 Ry estimated scf accuracy < 0.00080727 Ry iteration # 17 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-07, avg # of iterations = 1.0 total cpu time spent up to now is 424.5 secs total energy = -590.46548969 Ry Harris-Foulkes estimate = -590.46798601 Ry estimated scf accuracy < 0.00488556 Ry iteration # 18 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.61E-07, avg # of iterations = 3.3 total cpu time spent up to now is 451.2 secs total energy = -590.46513976 Ry Harris-Foulkes estimate = -590.46639923 Ry estimated scf accuracy < 0.00050128 Ry iteration # 19 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 4.3 total cpu time spent up to now is 481.2 secs total energy = -590.46586174 Ry Harris-Foulkes estimate = -590.46586833 Ry estimated scf accuracy < 0.00082778 Ry iteration # 20 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 5.97E-07, avg # of iterations = 3.5 total cpu time spent up to now is 505.1 secs total energy = -590.46608212 Ry Harris-Foulkes estimate = -590.46601282 Ry estimated scf accuracy < 0.00025437 Ry iteration # 21 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.0 total cpu time spent up to now is 528.7 secs total energy = -590.46552473 Ry Harris-Foulkes estimate = -590.46627493 Ry estimated scf accuracy < 0.00031776 Ry iteration # 22 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 3.03E-07, avg # of iterations = 2.8 total cpu time spent up to now is 553.7 secs total energy = -590.46574701 Ry Harris-Foulkes estimate = -590.46588814 Ry estimated scf accuracy < 0.00024781 Ry iteration # 23 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.95E-07, avg # of iterations = 2.0 total cpu time spent up to now is 576.5 secs total energy = -590.46540350 Ry Harris-Foulkes estimate = -590.46591498 Ry estimated scf accuracy < 0.00020697 Ry iteration # 24 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 2.46E-07, avg # of iterations = 2.1 total cpu time spent up to now is 599.6 secs total energy = -590.46536328 Ry Harris-Foulkes estimate = -590.46557832 Ry estimated scf accuracy < 0.00008029 Ry iteration # 25 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 9.56E-08, avg # of iterations = 3.0 negative rho (up, down): 1.339E-05 0.000E+00 total cpu time spent up to now is 628.2 secs total energy = -590.46545506 Ry Harris-Foulkes estimate = -590.46548215 Ry estimated scf accuracy < 0.00003954 Ry iteration # 26 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 4.71E-08, avg # of iterations = 3.0 negative rho (up, down): 2.381E-05 0.000E+00 total cpu time spent up to now is 654.6 secs total energy = -590.46549483 Ry Harris-Foulkes estimate = -590.46548438 Ry estimated scf accuracy < 0.00001051 Ry iteration # 27 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.6 negative rho (up, down): 8.290E-06 0.000E+00 total cpu time spent up to now is 677.2 secs total energy = -590.46548765 Ry Harris-Foulkes estimate = -590.46550380 Ry estimated scf accuracy < 0.00039429 Ry iteration # 28 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.4 negative rho (up, down): 2.813E-05 0.000E+00 total cpu time spent up to now is 700.9 secs total energy = -590.46549805 Ry Harris-Foulkes estimate = -590.46549908 Ry estimated scf accuracy < 0.00001683 Ry iteration # 29 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.2 negative rho (up, down): 5.199E-05 0.000E+00 total cpu time spent up to now is 724.4 secs total energy = -590.46549829 Ry Harris-Foulkes estimate = -590.46550361 Ry estimated scf accuracy < 0.00002200 Ry iteration # 30 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 4.767E-05 0.000E+00 total cpu time spent up to now is 747.5 secs total energy = -590.46550504 Ry Harris-Foulkes estimate = -590.46550291 Ry estimated scf accuracy < 0.00002054 Ry iteration # 31 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 5.096E-05 0.000E+00 total cpu time spent up to now is 770.0 secs total energy = -590.46549971 Ry Harris-Foulkes estimate = -590.46550821 Ry estimated scf accuracy < 0.00002074 Ry iteration # 32 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 3.379E-05 0.000E+00 total cpu time spent up to now is 792.8 secs total energy = -590.46550861 Ry Harris-Foulkes estimate = -590.46550602 Ry estimated scf accuracy < 0.00002053 Ry iteration # 33 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.7 negative rho (up, down): 6.259E-05 0.000E+00 total cpu time spent up to now is 817.7 secs total energy = -590.46551690 Ry Harris-Foulkes estimate = -590.46551874 Ry estimated scf accuracy < 0.00002882 Ry iteration # 34 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 negative rho (up, down): 1.752E-05 0.000E+00 total cpu time spent up to now is 841.1 secs total energy = -590.46549226 Ry Harris-Foulkes estimate = -590.46552562 Ry estimated scf accuracy < 0.00003009 Ry iteration # 35 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.9 total cpu time spent up to now is 866.5 secs total energy = -590.46545869 Ry Harris-Foulkes estimate = -590.46551418 Ry estimated scf accuracy < 0.00003078 Ry iteration # 36 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.2 total cpu time spent up to now is 895.4 secs total energy = -590.46545331 Ry Harris-Foulkes estimate = -590.46548291 Ry estimated scf accuracy < 0.00002483 Ry iteration # 37 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 3.2 total cpu time spent up to now is 925.0 secs total energy = -590.46545935 Ry Harris-Foulkes estimate = -590.46547120 Ry estimated scf accuracy < 0.00020943 Ry iteration # 38 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.1 total cpu time spent up to now is 946.8 secs total energy = -590.46545621 Ry Harris-Foulkes estimate = -590.46546609 Ry estimated scf accuracy < 0.00001249 Ry iteration # 39 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.25E-08, avg # of iterations = 2.0 total cpu time spent up to now is 970.2 secs total energy = -590.46546111 Ry Harris-Foulkes estimate = -590.46546365 Ry estimated scf accuracy < 0.00000151 Ry iteration # 40 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 3.2 total cpu time spent up to now is 996.4 secs total energy = -590.46546001 Ry Harris-Foulkes estimate = -590.46546283 Ry estimated scf accuracy < 0.00000235 Ry iteration # 41 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.80E-09, avg # of iterations = 2.3 total cpu time spent up to now is 1020.4 secs total energy = -590.46546301 Ry Harris-Foulkes estimate = -590.46546156 Ry estimated scf accuracy < 0.00000089 Ry iteration # 42 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.3 total cpu time spent up to now is 1049.9 secs total energy = -590.46546546 Ry Harris-Foulkes estimate = -590.46546578 Ry estimated scf accuracy < 0.00000308 Ry iteration # 43 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1075.9 secs total energy = -590.46546669 Ry Harris-Foulkes estimate = -590.46546662 Ry estimated scf accuracy < 0.00000309 Ry iteration # 44 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1097.1 secs total energy = -590.46546499 Ry Harris-Foulkes estimate = -590.46546680 Ry estimated scf accuracy < 0.00000320 Ry iteration # 45 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1120.7 secs total energy = -590.46546597 Ry Harris-Foulkes estimate = -590.46546594 Ry estimated scf accuracy < 0.00000279 Ry iteration # 46 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1141.0 secs total energy = -590.46546610 Ry Harris-Foulkes estimate = -590.46546604 Ry estimated scf accuracy < 0.00000292 Ry iteration # 47 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.7 total cpu time spent up to now is 1159.8 secs total energy = -590.46546603 Ry Harris-Foulkes estimate = -590.46546613 Ry estimated scf accuracy < 0.00000434 Ry iteration # 48 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1178.7 secs total energy = -590.46546602 Ry Harris-Foulkes estimate = -590.46546605 Ry estimated scf accuracy < 0.00000289 Ry iteration # 49 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1197.9 secs total energy = -590.46546570 Ry Harris-Foulkes estimate = -590.46546603 Ry estimated scf accuracy < 0.00000285 Ry iteration # 50 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1221.1 secs total energy = -590.46546571 Ry Harris-Foulkes estimate = -590.46546594 Ry estimated scf accuracy < 0.00000299 Ry iteration # 51 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1252.8 secs total energy = -590.46547420 Ry Harris-Foulkes estimate = -590.46547118 Ry estimated scf accuracy < 0.00000595 Ry iteration # 52 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1283.4 secs total energy = -590.46547842 Ry Harris-Foulkes estimate = -590.46547662 Ry estimated scf accuracy < 0.00000934 Ry iteration # 53 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1313.5 secs total energy = -590.46547836 Ry Harris-Foulkes estimate = -590.46548297 Ry estimated scf accuracy < 0.00000974 Ry iteration # 54 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1340.0 secs total energy = -590.46547441 Ry Harris-Foulkes estimate = -590.46548032 Ry estimated scf accuracy < 0.00000983 Ry iteration # 55 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1367.7 secs total energy = -590.46546807 Ry Harris-Foulkes estimate = -590.46547895 Ry estimated scf accuracy < 0.00000861 Ry iteration # 56 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1398.1 secs total energy = -590.46546575 Ry Harris-Foulkes estimate = -590.46547301 Ry estimated scf accuracy < 0.00000781 Ry iteration # 57 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1428.1 secs total energy = -590.46547101 Ry Harris-Foulkes estimate = -590.46547085 Ry estimated scf accuracy < 0.00001147 Ry iteration # 58 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 1.0 total cpu time spent up to now is 1447.2 secs total energy = -590.46547134 Ry Harris-Foulkes estimate = -590.46547101 Ry estimated scf accuracy < 0.00001085 Ry iteration # 59 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1469.4 secs total energy = -590.46547704 Ry Harris-Foulkes estimate = -590.46547154 Ry estimated scf accuracy < 0.00001236 Ry iteration # 60 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1503.6 secs total energy = -590.46549277 Ry Harris-Foulkes estimate = -590.46548644 Ry estimated scf accuracy < 0.00001662 Ry iteration # 61 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1536.4 secs total energy = -590.46549752 Ry Harris-Foulkes estimate = -590.46549561 Ry estimated scf accuracy < 0.00001737 Ry iteration # 62 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.8 total cpu time spent up to now is 1567.4 secs total energy = -590.46550179 Ry Harris-Foulkes estimate = -590.46550187 Ry estimated scf accuracy < 0.00002747 Ry iteration # 63 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1593.0 secs total energy = -590.46549936 Ry Harris-Foulkes estimate = -590.46550330 Ry estimated scf accuracy < 0.00002523 Ry iteration # 64 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1619.0 secs total energy = -590.46549631 Ry Harris-Foulkes estimate = -590.46550079 Ry estimated scf accuracy < 0.00002568 Ry iteration # 65 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.2 total cpu time spent up to now is 1646.9 secs total energy = -590.46549793 Ry Harris-Foulkes estimate = -590.46549900 Ry estimated scf accuracy < 0.00002609 Ry iteration # 66 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 2.0 total cpu time spent up to now is 1669.1 secs total energy = -590.46550023 Ry Harris-Foulkes estimate = -590.46549818 Ry estimated scf accuracy < 0.00002331 Ry iteration # 67 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.7 total cpu time spent up to now is 1699.6 secs total energy = -590.46549688 Ry Harris-Foulkes estimate = -590.46550664 Ry estimated scf accuracy < 0.00010725 Ry iteration # 68 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.4 total cpu time spent up to now is 1729.0 secs total energy = -590.46551728 Ry Harris-Foulkes estimate = -590.46550238 Ry estimated scf accuracy < 0.00004755 Ry iteration # 69 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.4 total cpu time spent up to now is 1767.6 secs total energy = -590.46553636 Ry Harris-Foulkes estimate = -590.46553002 Ry estimated scf accuracy < 0.00007387 Ry iteration # 70 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1802.3 secs total energy = -590.46554464 Ry Harris-Foulkes estimate = -590.46554164 Ry estimated scf accuracy < 0.00005178 Ry iteration # 71 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1837.3 secs total energy = -590.46557921 Ry Harris-Foulkes estimate = -590.46556409 Ry estimated scf accuracy < 0.00004650 Ry iteration # 72 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.2 total cpu time spent up to now is 1875.2 secs total energy = -590.46561982 Ry Harris-Foulkes estimate = -590.46561359 Ry estimated scf accuracy < 0.00011663 Ry iteration # 73 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 3.0 total cpu time spent up to now is 1903.6 secs total energy = -590.46554418 Ry Harris-Foulkes estimate = -590.46562227 Ry estimated scf accuracy < 0.00010027 Ry iteration # 74 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 1939.3 secs total energy = -590.46557289 Ry Harris-Foulkes estimate = -590.46558352 Ry estimated scf accuracy < 0.00008531 Ry iteration # 75 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 1973.0 secs total energy = -590.46554129 Ry Harris-Foulkes estimate = -590.46558144 Ry estimated scf accuracy < 0.00006550 Ry iteration # 76 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.4 total cpu time spent up to now is 2010.5 secs total energy = -590.46560614 Ry Harris-Foulkes estimate = -590.46559319 Ry estimated scf accuracy < 0.00015228 Ry iteration # 77 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2042.6 secs total energy = -590.46566558 Ry Harris-Foulkes estimate = -590.46561018 Ry estimated scf accuracy < 0.00026259 Ry iteration # 78 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2080.2 secs total energy = -590.46573859 Ry Harris-Foulkes estimate = -590.46571506 Ry estimated scf accuracy < 0.00035562 Ry iteration # 79 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.1 total cpu time spent up to now is 2114.9 secs total energy = -590.46574836 Ry Harris-Foulkes estimate = -590.46574335 Ry estimated scf accuracy < 0.00033884 Ry iteration # 80 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2155.2 secs total energy = -590.46579982 Ry Harris-Foulkes estimate = -590.46582888 Ry estimated scf accuracy < 0.00022808 Ry iteration # 81 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.4 total cpu time spent up to now is 2192.3 secs total energy = -590.46567884 Ry Harris-Foulkes estimate = -590.46596308 Ry estimated scf accuracy < 0.00023852 Ry iteration # 82 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2229.3 secs total energy = -590.46576036 Ry Harris-Foulkes estimate = -590.46587551 Ry estimated scf accuracy < 0.00122052 Ry iteration # 83 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.9 total cpu time spent up to now is 2265.3 secs total energy = -590.46580596 Ry Harris-Foulkes estimate = -590.46582918 Ry estimated scf accuracy < 0.00022211 Ry iteration # 84 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.0 total cpu time spent up to now is 2299.4 secs total energy = -590.46584621 Ry Harris-Foulkes estimate = -590.46581867 Ry estimated scf accuracy < 0.00022354 Ry iteration # 85 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.8 total cpu time spent up to now is 2336.6 secs total energy = -590.46603749 Ry Harris-Foulkes estimate = -590.46592975 Ry estimated scf accuracy < 0.00029007 Ry iteration # 86 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 total cpu time spent up to now is 2373.9 secs total energy = -590.46624803 Ry Harris-Foulkes estimate = -590.46610419 Ry estimated scf accuracy < 0.00121961 Ry iteration # 87 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.2 total cpu time spent up to now is 2413.4 secs total energy = -590.46650988 Ry Harris-Foulkes estimate = -590.46648077 Ry estimated scf accuracy < 0.00090708 Ry iteration # 88 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.7 negative rho (up, down): 5.521E-06 0.000E+00 total cpu time spent up to now is 2451.2 secs total energy = -590.46666020 Ry Harris-Foulkes estimate = -590.46651574 Ry estimated scf accuracy < 0.00091565 Ry iteration # 89 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 1.075E-05 0.000E+00 total cpu time spent up to now is 2489.4 secs total energy = -590.46689389 Ry Harris-Foulkes estimate = -590.46689256 Ry estimated scf accuracy < 0.00091356 Ry iteration # 90 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.1 negative rho (up, down): 2.444E-05 0.000E+00 total cpu time spent up to now is 2525.4 secs total energy = -590.46693633 Ry Harris-Foulkes estimate = -590.46694473 Ry estimated scf accuracy < 0.00092303 Ry iteration # 91 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.7 negative rho (up, down): 3.006E-05 0.000E+00 total cpu time spent up to now is 2561.3 secs total energy = -590.46706473 Ry Harris-Foulkes estimate = -590.46714490 Ry estimated scf accuracy < 0.00091025 Ry iteration # 92 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 4.9 negative rho (up, down): 2.289E-05 0.000E+00 total cpu time spent up to now is 2597.8 secs total energy = -590.46693584 Ry Harris-Foulkes estimate = -590.46711927 Ry estimated scf accuracy < 0.00154915 Ry iteration # 93 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 1.877E-05 0.000E+00 total cpu time spent up to now is 2634.9 secs total energy = -590.46711173 Ry Harris-Foulkes estimate = -590.46705451 Ry estimated scf accuracy < 0.00094391 Ry iteration # 94 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 8.689E-05 0.000E+00 total cpu time spent up to now is 2672.7 secs total energy = -590.46812072 Ry Harris-Foulkes estimate = -590.46717070 Ry estimated scf accuracy < 0.00091139 Ry iteration # 95 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 7.1 negative rho (up, down): 1.241E-03 0.000E+00 total cpu time spent up to now is 2718.5 secs total energy = -590.46939399 Ry Harris-Foulkes estimate = -590.46886512 Ry estimated scf accuracy < 0.00835343 Ry iteration # 96 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.5 negative rho (up, down): 5.364E-04 0.000E+00 total cpu time spent up to now is 2762.6 secs total energy = -590.46925529 Ry Harris-Foulkes estimate = -590.47010207 Ry estimated scf accuracy < 0.00297767 Ry iteration # 97 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.0 negative rho (up, down): 3.215E-04 0.000E+00 total cpu time spent up to now is 2801.0 secs total energy = -590.46718258 Ry Harris-Foulkes estimate = -590.46935218 Ry estimated scf accuracy < 0.00261603 Ry iteration # 98 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 6.9 negative rho (up, down): 9.581E-04 0.000E+00 total cpu time spent up to now is 2846.6 secs total energy = -590.46860549 Ry Harris-Foulkes estimate = -590.46889794 Ry estimated scf accuracy < 0.00248130 Ry iteration # 99 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.4 negative rho (up, down): 1.960E-04 0.000E+00 total cpu time spent up to now is 2887.9 secs total energy = -590.46629798 Ry Harris-Foulkes estimate = -590.46961269 Ry estimated scf accuracy < 0.00220692 Ry iteration #100 ecut= 48.00 Ry beta=0.70 Davidson diagonalization with overlap ethr = 1.05E-09, avg # of iterations = 5.6 negative rho (up, down): 6.972E-04 0.000E+00 total cpu time spent up to now is 2929.7 secs total energy = -590.46766896 Ry Harris-Foulkes estimate = -590.46817949 Ry estimated scf accuracy < 0.00208507 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file VSbO4.save init_run : 17.35s CPU 9.48s WALL ( 1 calls) electrons : 4939.86s CPU 2917.81s WALL ( 1 calls) Called by init_run: wfcinit : 15.47s CPU 8.15s WALL ( 1 calls) potinit : 0.26s CPU 0.23s WALL ( 1 calls) Called by electrons: c_bands : 4210.45s CPU 2522.50s WALL ( 100 calls) sum_band : 656.88s CPU 350.49s WALL ( 100 calls) v_of_rho : 4.35s CPU 2.32s WALL ( 101 calls) v_h : 0.30s CPU 0.15s WALL ( 101 calls) v_xc : 4.05s CPU 2.17s WALL ( 101 calls) newd : 61.83s CPU 39.04s WALL ( 101 calls) mix_rho : 4.48s CPU 2.43s WALL ( 100 calls) Called by c_bands: init_us_2 : 11.66s CPU 6.18s WALL ( 12663 calls) cegterg : 4105.45s CPU 2467.60s WALL ( 6300 calls) Called by sum_band: sum_band:bec : 117.37s CPU 59.51s WALL ( 6300 calls) addusdens : 38.78s CPU 25.66s WALL ( 100 calls) Called by *egterg: h_psi : 2432.79s CPU 1375.44s WALL ( 28026 calls) s_psi : 244.46s CPU 134.13s WALL ( 28026 calls) g_psi : 4.24s CPU 2.47s WALL ( 21663 calls) cdiaghg : 938.91s CPU 650.86s WALL ( 27963 calls) cegterg:over : 195.83s CPU 121.26s WALL ( 21663 calls) cegterg:upda : 130.76s CPU 78.72s WALL ( 21663 calls) cegterg:last : 39.13s CPU 33.68s WALL ( 7419 calls) cdiaghg:chol : 55.07s CPU 38.18s WALL ( 27963 calls) cdiaghg:inve : 39.05s CPU 27.52s WALL ( 27963 calls) cdiaghg:para : 71.13s CPU 51.41s WALL ( 55926 calls) Called by h_psi: h_psi:vloc : 1928.04s CPU 1093.86s WALL ( 28026 calls) h_psi:vnl : 497.10s CPU 277.25s WALL ( 28026 calls) add_vuspsi : 286.32s CPU 156.73s WALL ( 28026 calls) General routines calbec : 285.50s CPU 158.95s WALL ( 34326 calls) fft : 11.35s CPU 6.14s WALL ( 3123 calls) ffts : 0.66s CPU 0.34s WALL ( 804 calls) fftw : 1992.38s CPU 1117.35s WALL ( 9220072 calls) interpolate : 2.64s CPU 1.42s WALL ( 804 calls) davcio : 0.02s CPU 0.24s WALL ( 81 calls) Parallel routines fft_scatter : 991.08s CPU 567.45s WALL ( 9223999 calls) PWSCF : 1h22m CPU 0h48m WALL This run was terminated on: 5:27:31 12Feb2017 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=