Program PWSCF v.5.0.1 starts on 28Feb2014 at 23:19:47 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.php Parallel version (MPI), running on 8 processors R & G space division: proc/pool = 8 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 Waiting for input... Reading input from standard input Warning: card &CELL ignored Warning: card CELL_DYNAMICS = 'BFGS' ignored Warning: card / ignored Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used Found symmetry operation: I + ( 0.5000 0.0000 0.0000) This is a supercell, fractional translations are disabled Parallelization info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Min 1339 671 182 104315 36863 5230 Max 1340 672 183 104322 36882 5233 Sum 10717 5369 1457 834553 294971 41851 bravais-lattice index = 1 lattice parameter (alat) = 20.5111 a.u. unit-cell volume = 8629.1091 (a.u.)^3 number of atoms/cell = 66 number of atomic types = 2 number of electrons = 262.00 number of Kohn-Sham states= 131 kinetic-energy cutoff = 40.0000 Ry charge density cutoff = 320.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 20.511086 celldm(2)= 0.000000 celldm(3)= 0.000000 celldm(4)= 0.000000 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 1.000000 0.000000 ) a(3) = ( 0.000000 0.000000 1.000000 ) reciprocal axes: (cart. coord. in units 2 pi/alat) b(1) = ( 1.000000 0.000000 0.000000 ) b(2) = ( 0.000000 1.000000 0.000000 ) b(3) = ( 0.000000 0.000000 1.000000 ) PseudoPot. # 1 for Si read from file: /home/mitul/Qespresso/Si-Lisystem/pseudo/Si.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: b1d3c7ed433a17f340abfc1cccc0874f Pseudo is Ultrasoft + core correction, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1141 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients PseudoPot. # 2 for Li read from file: /home/mitul/Qespresso/Si-Lisystem/pseudo/Li.pbe-s-rrkjus_psl.0.2.1.UPF MD5 check sum: 069e9c992846853ea42ef7bdf8fcabb2 Pseudo is Ultrasoft, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Using radial grid of 1017 points, 4 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 Q(r) pseudized with 0 coefficients atomic species valence mass pseudopotential Si 4.00 28.08600 Si( 1.00) Li 3.00 6.94100 Li( 1.00) 2 Sym. Ops. (no inversion) found Cartesian axes site n. atom positions (alat units) 1 Si tau( 1) = ( 0.5000000 0.5000000 0.5000000 ) 2 Si tau( 2) = ( 0.5000000 0.7500001 0.7500001 ) 3 Si tau( 3) = ( 0.7500001 0.7500001 0.5000000 ) 4 Si tau( 4) = ( 0.7500001 0.5000000 0.7500001 ) 5 Si tau( 5) = ( 0.8750001 0.6250000 0.8750001 ) 6 Si tau( 6) = ( 0.6250000 0.8750001 0.8750001 ) 7 Si tau( 7) = ( 0.6250000 0.6250000 0.6250000 ) 8 Si tau( 8) = ( 0.8750001 0.8750001 0.6250000 ) 9 Si tau( 9) = ( 0.0000000 0.5000000 0.5000000 ) 10 Si tau( 10) = ( 0.0000000 0.7500001 0.7500001 ) 11 Si tau( 11) = ( 0.2500000 0.7500001 0.5000000 ) 12 Si tau( 12) = ( 0.2500000 0.5000000 0.7500001 ) 13 Si tau( 13) = ( 0.3750000 0.6250000 0.8750001 ) 14 Si tau( 14) = ( 0.1250000 0.8750001 0.8750001 ) 15 Si tau( 15) = ( 0.1250000 0.6250000 0.6250000 ) 16 Si tau( 16) = ( 0.3750000 0.8750001 0.6250000 ) 17 Si tau( 17) = ( 0.5000000 0.0000000 0.5000000 ) 18 Si tau( 18) = ( 0.5000000 0.2500000 0.7500001 ) 19 Si tau( 19) = ( 0.7500001 0.2500000 0.5000000 ) 20 Si tau( 20) = ( 0.7500001 0.0000000 0.7500001 ) 21 Si tau( 21) = ( 0.8750001 0.1250000 0.8750001 ) 22 Si tau( 22) = ( 0.6250000 0.3750000 0.8750001 ) 23 Si tau( 23) = ( 0.6250000 0.1250000 0.6250000 ) 24 Si tau( 24) = ( 0.8750001 0.3750000 0.6250000 ) 25 Si tau( 25) = ( 0.0000000 0.0000000 0.5000000 ) 26 Si tau( 26) = ( 0.0000000 0.2500000 0.7500001 ) 27 Si tau( 27) = ( 0.2500000 0.2500000 0.5000000 ) 28 Si tau( 28) = ( 0.2500000 0.0000000 0.7500001 ) 29 Si tau( 29) = ( 0.3750000 0.1250000 0.8750001 ) 30 Si tau( 30) = ( 0.1250000 0.3750000 0.8750001 ) 31 Si tau( 31) = ( 0.1250000 0.1250000 0.6250000 ) 32 Si tau( 32) = ( 0.3750000 0.3750000 0.6250000 ) 33 Si tau( 33) = ( 0.5000000 0.5000000 0.0000000 ) 34 Si tau( 34) = ( 0.5000000 0.7500001 0.2500000 ) 35 Si tau( 35) = ( 0.7500001 0.7500001 0.0000000 ) 36 Si tau( 36) = ( 0.7500001 0.5000000 0.2500000 ) 37 Si tau( 37) = ( 0.8750001 0.6250000 0.3750000 ) 38 Si tau( 38) = ( 0.6250000 0.8750001 0.3750000 ) 39 Si tau( 39) = ( 0.6250000 0.6250000 0.1250000 ) 40 Si tau( 40) = ( 0.8750001 0.8750001 0.1250000 ) 41 Si tau( 41) = ( 0.0000000 0.5000000 0.0000000 ) 42 Si tau( 42) = ( 0.0000000 0.7500001 0.2500000 ) 43 Si tau( 43) = ( 0.2500000 0.7500001 0.0000000 ) 44 Si tau( 44) = ( 0.2500000 0.5000000 0.2500000 ) 45 Si tau( 45) = ( 0.3750000 0.6250000 0.3750000 ) 46 Si tau( 46) = ( 0.1250000 0.8750001 0.3750000 ) 47 Si tau( 47) = ( 0.1250000 0.6250000 0.1250000 ) 48 Si tau( 48) = ( 0.3750000 0.8750001 0.1250000 ) 49 Si tau( 49) = ( 0.5000000 0.0000000 0.0000000 ) 50 Si tau( 50) = ( 0.5000000 0.2500000 0.2500000 ) 51 Si tau( 51) = ( 0.7500001 0.2500000 0.0000000 ) 52 Si tau( 52) = ( 0.7500001 0.0000000 0.2500000 ) 53 Si tau( 53) = ( 0.8750001 0.1250000 0.3750000 ) 54 Si tau( 54) = ( 0.6250000 0.3750000 0.3750000 ) 55 Si tau( 55) = ( 0.6250000 0.1250000 0.1250000 ) 56 Si tau( 56) = ( 0.8750001 0.3750000 0.1250000 ) 57 Si tau( 57) = ( 0.0000000 0.0000000 0.0000000 ) 58 Si tau( 58) = ( 0.0000000 0.2500000 0.2500000 ) 59 Si tau( 59) = ( 0.2500000 0.2500000 0.0000000 ) 60 Si tau( 60) = ( 0.2500000 0.0000000 0.2500000 ) 61 Si tau( 61) = ( 0.3750000 0.1250000 0.3750000 ) 62 Si tau( 62) = ( 0.1250000 0.3750000 0.3750000 ) 63 Si tau( 63) = ( 0.1250000 0.1250000 0.1250000 ) 64 Si tau( 64) = ( 0.3750000 0.3750000 0.1250000 ) 65 Li tau( 65) = ( 0.0000000 0.2500000 0.0000000 ) 66 Li tau( 66) = ( 0.5000000 0.2500000 0.0000000 ) number of k points= 30 cart. coord. in units 2pi/alat k( 1) = ( 0.0000000 0.0000000 0.0000000), wk = 0.0312500 k( 2) = ( 0.0000000 0.0000000 0.2500000), wk = 0.0625000 k( 3) = ( 0.0000000 0.0000000 -0.5000000), wk = 0.0312500 k( 4) = ( 0.0000000 0.2500000 0.2500000), wk = 0.1250000 k( 5) = ( 0.0000000 0.2500000 -0.5000000), wk = 0.0625000 k( 6) = ( 0.0000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 7) = ( 0.2500000 0.2500000 0.2500000), wk = 0.1250000 k( 8) = ( 0.2500000 0.2500000 -0.5000000), wk = 0.1250000 k( 9) = ( 0.2500000 -0.5000000 -0.5000000), wk = 0.0625000 k( 10) = ( -0.5000000 -0.5000000 -0.5000000), wk = 0.0312500 k( 11) = ( 0.2500000 0.0000000 0.0000000), wk = 0.0625000 k( 12) = ( 0.0000000 0.2500000 0.0000000), wk = 0.0625000 k( 13) = ( -0.5000000 0.0000000 0.0000000), wk = 0.0312500 k( 14) = ( 0.0000000 -0.5000000 0.0000000), wk = 0.0312500 k( 15) = ( 0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 16) = ( -0.2500000 0.0000000 -0.2500000), wk = 0.0625000 k( 17) = ( 0.2500000 -0.2500000 0.0000000), wk = 0.1250000 k( 18) = ( 0.2500000 0.0000000 0.5000000), wk = 0.0625000 k( 19) = ( -0.5000000 -0.2500000 0.0000000), wk = 0.0625000 k( 20) = ( 0.0000000 -0.5000000 0.2500000), wk = 0.0625000 k( 21) = ( 0.2500000 -0.5000000 0.0000000), wk = 0.0625000 k( 22) = ( -0.5000000 0.0000000 0.2500000), wk = 0.0625000 k( 23) = ( -0.5000000 0.0000000 0.5000000), wk = 0.0312500 k( 24) = ( -0.5000000 0.5000000 0.0000000), wk = 0.0312500 k( 25) = ( -0.2500000 -0.2500000 0.2500000), wk = 0.1250000 k( 26) = ( -0.5000000 -0.2500000 0.2500000), wk = 0.1250000 k( 27) = ( -0.2500000 -0.5000000 0.2500000), wk = 0.0625000 k( 28) = ( -0.2500000 0.5000000 -0.2500000), wk = 0.0625000 k( 29) = ( -0.5000000 0.2500000 0.5000000), wk = 0.0625000 k( 30) = ( -0.5000000 0.5000000 0.2500000), wk = 0.0625000 Dense grid: 834553 G-vectors FFT dimensions: ( 120, 120, 120) Smooth grid: 294971 G-vectors FFT dimensions: ( 90, 90, 90) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 9.24 Mb ( 4625, 131) NL pseudopotentials 37.26 Mb ( 4625, 528) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.80 Mb ( 104322) G-vector shells 0.02 Mb ( 2827) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.26 Mb ( 131, 131) Each matrix 1.06 Mb ( 528, 131) Arrays for rho mixing 26.37 Mb ( 216000, 8) Initial potential from superposition of free atoms starting charge 261.95499, renormalised to 262.00000 Starting wfc are 260 randomized atomic wfcs total cpu time spent up to now is 309.0 secs per-process dynamical memory: 146.2 Mb Self-consistent Calculation iteration # 1 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 Threshold (ethr) on eigenvalues was too large: Diagonalizing with lowered threshold CG style diagonalization ethr = 7.57E-04, avg # of iterations = 2.0 total cpu time spent up to now is 2332.2 secs total energy = -760.12681647 Ry Harris-Foulkes estimate = -760.73080562 Ry estimated scf accuracy < 1.97177104 Ry iteration # 2 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 7.53E-04, avg # of iterations = 3.6 total cpu time spent up to now is 3515.6 secs total energy = -759.82934166 Ry Harris-Foulkes estimate = -760.50775952 Ry estimated scf accuracy < 1.09805932 Ry iteration # 3 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 4.19E-04, avg # of iterations = 4.4 total cpu time spent up to now is 4956.5 secs total energy = -759.76520129 Ry Harris-Foulkes estimate = -760.84764058 Ry estimated scf accuracy < 3.95447206 Ry iteration # 4 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 4.19E-04, avg # of iterations = 4.0 total cpu time spent up to now is 6247.2 secs total energy = -760.29134970 Ry Harris-Foulkes estimate = -760.38355639 Ry estimated scf accuracy < 0.27653192 Ry iteration # 5 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.06E-04, avg # of iterations = 3.6 total cpu time spent up to now is 7437.5 secs total energy = -760.34002478 Ry Harris-Foulkes estimate = -760.34824925 Ry estimated scf accuracy < 0.02126074 Ry iteration # 6 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 8.11E-06, avg # of iterations = 3.8 total cpu time spent up to now is 8654.9 secs total energy = -760.34561853 Ry Harris-Foulkes estimate = -760.34620617 Ry estimated scf accuracy < 0.00163840 Ry iteration # 7 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.25E-07, avg # of iterations = 4.2 total cpu time spent up to now is 10012.4 secs total energy = -760.34692433 Ry Harris-Foulkes estimate = -760.34738120 Ry estimated scf accuracy < 0.00160762 Ry iteration # 8 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.14E-07, avg # of iterations = 3.5 total cpu time spent up to now is 11176.0 secs total energy = -760.34727026 Ry Harris-Foulkes estimate = -760.34731286 Ry estimated scf accuracy < 0.00014682 Ry iteration # 9 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 5.60E-08, avg # of iterations = 3.7 total cpu time spent up to now is 12372.7 secs total energy = -760.34730376 Ry Harris-Foulkes estimate = -760.34731061 Ry estimated scf accuracy < 0.00003120 Ry iteration # 10 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.9 total cpu time spent up to now is 13637.7 secs total energy = -760.34732585 Ry Harris-Foulkes estimate = -760.34734431 Ry estimated scf accuracy < 0.00022912 Ry iteration # 11 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.5 total cpu time spent up to now is 14793.0 secs total energy = -760.34734160 Ry Harris-Foulkes estimate = -760.34735242 Ry estimated scf accuracy < 0.00012205 Ry iteration # 12 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.2 total cpu time spent up to now is 15786.3 secs total energy = -760.34733443 Ry Harris-Foulkes estimate = -760.34734766 Ry estimated scf accuracy < 0.00006832 Ry iteration # 13 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.6 total cpu time spent up to now is 16971.1 secs total energy = -760.34734508 Ry Harris-Foulkes estimate = -760.34735748 Ry estimated scf accuracy < 0.00017537 Ry iteration # 14 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.2 total cpu time spent up to now is 17963.4 secs total energy = -760.34734845 Ry Harris-Foulkes estimate = -760.34735871 Ry estimated scf accuracy < 0.00011024 Ry iteration # 15 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.3 total cpu time spent up to now is 18990.4 secs total energy = -760.34734558 Ry Harris-Foulkes estimate = -760.34735077 Ry estimated scf accuracy < 0.00004653 Ry iteration # 16 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.19E-08, avg # of iterations = 3.0 total cpu time spent up to now is 19907.9 secs total energy = -760.34734293 Ry Harris-Foulkes estimate = -760.34734672 Ry estimated scf accuracy < 0.00001988 Ry iteration # 17 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.5 total cpu time spent up to now is 21056.6 secs total energy = -760.34735504 Ry Harris-Foulkes estimate = -760.34736153 Ry estimated scf accuracy < 0.00014546 Ry iteration # 18 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 21975.5 secs total energy = -760.34734704 Ry Harris-Foulkes estimate = -760.34736132 Ry estimated scf accuracy < 0.00011654 Ry iteration # 19 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.5 total cpu time spent up to now is 23126.5 secs total energy = -760.34734993 Ry Harris-Foulkes estimate = -760.34735056 Ry estimated scf accuracy < 0.00002987 Ry iteration # 20 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24041.1 secs total energy = -760.34734842 Ry Harris-Foulkes estimate = -760.34735006 Ry estimated scf accuracy < 0.00002777 Ry iteration # 21 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 24974.5 secs total energy = -760.34735427 Ry Harris-Foulkes estimate = -760.34735342 Ry estimated scf accuracy < 0.00008716 Ry iteration # 22 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 25907.4 secs total energy = -760.34735783 Ry Harris-Foulkes estimate = -760.34735748 Ry estimated scf accuracy < 0.00009152 Ry iteration # 23 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 26834.2 secs total energy = -760.34735646 Ry Harris-Foulkes estimate = -760.34735795 Ry estimated scf accuracy < 0.00009852 Ry iteration # 24 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 27745.4 secs total energy = -760.34735454 Ry Harris-Foulkes estimate = -760.34735654 Ry estimated scf accuracy < 0.00009549 Ry iteration # 25 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28662.5 secs total energy = -760.34735360 Ry Harris-Foulkes estimate = -760.34735464 Ry estimated scf accuracy < 0.00008463 Ry iteration # 26 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29566.9 secs total energy = -760.34734711 Ry Harris-Foulkes estimate = -760.34735366 Ry estimated scf accuracy < 0.00007932 Ry iteration # 27 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 7.59E-09, avg # of iterations = 3.1 total cpu time spent up to now is 30504.7 secs total energy = -760.34734843 Ry Harris-Foulkes estimate = -760.34734806 Ry estimated scf accuracy < 0.00003992 Ry iteration # 28 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31412.2 secs total energy = -760.34734724 Ry Harris-Foulkes estimate = -760.34734856 Ry estimated scf accuracy < 0.00004069 Ry iteration # 29 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 7.59E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32325.4 secs total energy = -760.34733806 Ry Harris-Foulkes estimate = -760.34734736 Ry estimated scf accuracy < 0.00003235 Ry iteration # 30 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 7.59E-09, avg # of iterations = 3.7 total cpu time spent up to now is 33521.9 secs total energy = -760.34734463 Ry Harris-Foulkes estimate = -760.34734475 Ry estimated scf accuracy < 0.00000433 Ry iteration # 31 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 34448.6 secs total energy = -760.34735216 Ry Harris-Foulkes estimate = -760.34735790 Ry estimated scf accuracy < 0.00032862 Ry iteration # 32 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 35371.6 secs total energy = -760.34737750 Ry Harris-Foulkes estimate = -760.34737984 Ry estimated scf accuracy < 0.00030914 Ry iteration # 33 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 36291.3 secs total energy = -760.34737818 Ry Harris-Foulkes estimate = -760.34737772 Ry estimated scf accuracy < 0.00029520 Ry iteration # 34 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 37202.1 secs total energy = -760.34737749 Ry Harris-Foulkes estimate = -760.34737830 Ry estimated scf accuracy < 0.00029425 Ry iteration # 35 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 38112.3 secs total energy = -760.34736648 Ry Harris-Foulkes estimate = -760.34737755 Ry estimated scf accuracy < 0.00028707 Ry iteration # 36 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.6 total cpu time spent up to now is 39353.5 secs total energy = -760.34736765 Ry Harris-Foulkes estimate = -760.34736736 Ry estimated scf accuracy < 0.00020776 Ry iteration # 37 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 40265.9 secs total energy = -760.34735988 Ry Harris-Foulkes estimate = -760.34736781 Ry estimated scf accuracy < 0.00021007 Ry iteration # 38 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 41415.2 secs total energy = -760.34735547 Ry Harris-Foulkes estimate = -760.34736059 Ry estimated scf accuracy < 0.00015598 Ry iteration # 39 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.3 total cpu time spent up to now is 42452.2 secs total energy = -760.34732314 Ry Harris-Foulkes estimate = -760.34735587 Ry estimated scf accuracy < 0.00012273 Ry iteration # 40 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.9 total cpu time spent up to now is 44086.7 secs total energy = -760.34732049 Ry Harris-Foulkes estimate = -760.34734875 Ry estimated scf accuracy < 0.00030959 Ry iteration # 41 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.4 total cpu time spent up to now is 45536.5 secs total energy = -760.34735849 Ry Harris-Foulkes estimate = -760.34736482 Ry estimated scf accuracy < 0.00014547 Ry iteration # 42 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.6 total cpu time spent up to now is 46721.9 secs total energy = -760.34735333 Ry Harris-Foulkes estimate = -760.34735942 Ry estimated scf accuracy < 0.00010737 Ry iteration # 43 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 47884.8 secs total energy = -760.34734974 Ry Harris-Foulkes estimate = -760.34735408 Ry estimated scf accuracy < 0.00006952 Ry iteration # 44 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 49021.9 secs total energy = -760.34734656 Ry Harris-Foulkes estimate = -760.34735032 Ry estimated scf accuracy < 0.00004123 Ry iteration # 45 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 50167.6 secs total energy = -760.34734730 Ry Harris-Foulkes estimate = -760.34734769 Ry estimated scf accuracy < 0.00001425 Ry iteration # 46 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 51082.6 secs total energy = -760.34734752 Ry Harris-Foulkes estimate = -760.34734743 Ry estimated scf accuracy < 0.00001280 Ry iteration # 47 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 52004.6 secs total energy = -760.34734747 Ry Harris-Foulkes estimate = -760.34734754 Ry estimated scf accuracy < 0.00001273 Ry iteration # 48 ecut= 40.00 Ry beta=0.70 CG style diagonalization ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 52913.0 secs total energy = -760.34734442 Ry Harris-Foulkes estimate = -760.34734749 Ry estimated scf accuracy < 0.00001224 Ry iteration # 49 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 54141.5 secs total energy = -760.34735699 Ry Harris-Foulkes estimate = -760.34736545 Ry estimated scf accuracy < 0.00018754 Ry iteration # 50 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 55294.4 secs total energy = -760.34736103 Ry Harris-Foulkes estimate = -760.34736319 Ry estimated scf accuracy < 0.00013969 Ry iteration # 51 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 56209.8 secs total energy = -760.34736038 Ry Harris-Foulkes estimate = -760.34736191 Ry estimated scf accuracy < 0.00015032 Ry iteration # 52 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 57120.1 secs total energy = -760.34736090 Ry Harris-Foulkes estimate = -760.34736100 Ry estimated scf accuracy < 0.00014162 Ry iteration # 53 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 58032.0 secs total energy = -760.34736142 Ry Harris-Foulkes estimate = -760.34736121 Ry estimated scf accuracy < 0.00014897 Ry iteration # 54 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 58943.9 secs total energy = -760.34736147 Ry Harris-Foulkes estimate = -760.34736164 Ry estimated scf accuracy < 0.00014869 Ry iteration # 55 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 59856.0 secs total energy = -760.34736203 Ry Harris-Foulkes estimate = -760.34736163 Ry estimated scf accuracy < 0.00015213 Ry iteration # 56 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 60770.5 secs total energy = -760.34736185 Ry Harris-Foulkes estimate = -760.34736214 Ry estimated scf accuracy < 0.00015354 Ry iteration # 57 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 61689.9 secs total energy = -760.34732837 Ry Harris-Foulkes estimate = -760.34736193 Ry estimated scf accuracy < 0.00015420 Ry iteration # 58 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 5.3 total cpu time spent up to now is 63447.4 secs total energy = -760.34736442 Ry Harris-Foulkes estimate = -760.34736620 Ry estimated scf accuracy < 0.00027670 Ry iteration # 59 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.8 total cpu time spent up to now is 65041.6 secs total energy = -760.34738377 Ry Harris-Foulkes estimate = -760.34739926 Ry estimated scf accuracy < 0.00033327 Ry iteration # 60 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.1 total cpu time spent up to now is 66381.2 secs total energy = -760.34738523 Ry Harris-Foulkes estimate = -760.34738823 Ry estimated scf accuracy < 0.00022986 Ry iteration # 61 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 67298.8 secs total energy = -760.34739627 Ry Harris-Foulkes estimate = -760.34738586 Ry estimated scf accuracy < 0.00022315 Ry iteration # 62 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.6 total cpu time spent up to now is 68477.2 secs total energy = -760.34738053 Ry Harris-Foulkes estimate = -760.34739763 Ry estimated scf accuracy < 0.00027063 Ry iteration # 63 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.5 total cpu time spent up to now is 69965.5 secs total energy = -760.34735319 Ry Harris-Foulkes estimate = -760.34738474 Ry estimated scf accuracy < 0.00023790 Ry iteration # 64 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.8 total cpu time spent up to now is 71537.5 secs total energy = -760.34735384 Ry Harris-Foulkes estimate = -760.34736006 Ry estimated scf accuracy < 0.00011635 Ry iteration # 65 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.7 total cpu time spent up to now is 72732.4 secs total energy = -760.34735336 Ry Harris-Foulkes estimate = -760.34735526 Ry estimated scf accuracy < 0.00008365 Ry iteration # 66 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.0 total cpu time spent up to now is 73649.1 secs total energy = -760.34733240 Ry Harris-Foulkes estimate = -760.34735365 Ry estimated scf accuracy < 0.00007687 Ry iteration # 67 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.9 total cpu time spent up to now is 75254.5 secs total energy = -760.34734248 Ry Harris-Foulkes estimate = -760.34734431 Ry estimated scf accuracy < 0.00001301 Ry iteration # 68 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.8 total cpu time spent up to now is 76479.4 secs total energy = -760.34734060 Ry Harris-Foulkes estimate = -760.34734872 Ry estimated scf accuracy < 0.00007060 Ry iteration # 69 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.0 total cpu time spent up to now is 77757.5 secs total energy = -760.34734990 Ry Harris-Foulkes estimate = -760.34735852 Ry estimated scf accuracy < 0.00004114 Ry iteration # 70 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 4.4 total cpu time spent up to now is 79191.6 secs total energy = -760.34735104 Ry Harris-Foulkes estimate = -760.34735287 Ry estimated scf accuracy < 0.00001093 Ry iteration # 71 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.65E-09, avg # of iterations = 3.5 total cpu time spent up to now is 80358.2 secs total energy = -760.34735063 Ry Harris-Foulkes estimate = -760.34735191 Ry estimated scf accuracy < 0.00000360 Ry iteration # 72 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 4.1 total cpu time spent up to now is 81689.0 secs total energy = -760.34735348 Ry Harris-Foulkes estimate = -760.34735319 Ry estimated scf accuracy < 0.00003042 Ry iteration # 73 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.6 total cpu time spent up to now is 82847.7 secs total energy = -760.34735562 Ry Harris-Foulkes estimate = -760.34735514 Ry estimated scf accuracy < 0.00003597 Ry iteration # 74 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 83770.8 secs total energy = -760.34735407 Ry Harris-Foulkes estimate = -760.34735692 Ry estimated scf accuracy < 0.00006584 Ry iteration # 75 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 84690.6 secs total energy = -760.34734984 Ry Harris-Foulkes estimate = -760.34735519 Ry estimated scf accuracy < 0.00005459 Ry iteration # 76 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.6 total cpu time spent up to now is 85877.3 secs total energy = -760.34735329 Ry Harris-Foulkes estimate = -760.34735230 Ry estimated scf accuracy < 0.00006145 Ry iteration # 77 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 86801.0 secs total energy = -760.34735364 Ry Harris-Foulkes estimate = -760.34735528 Ry estimated scf accuracy < 0.00006721 Ry iteration # 78 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 87719.1 secs total energy = -760.34735168 Ry Harris-Foulkes estimate = -760.34735376 Ry estimated scf accuracy < 0.00006199 Ry iteration # 79 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.1 total cpu time spent up to now is 88673.7 secs total energy = -760.34734962 Ry Harris-Foulkes estimate = -760.34735192 Ry estimated scf accuracy < 0.00004743 Ry iteration # 80 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.4 total cpu time spent up to now is 89741.2 secs total energy = -760.34735280 Ry Harris-Foulkes estimate = -760.34735396 Ry estimated scf accuracy < 0.00006650 Ry iteration # 81 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 90658.2 secs total energy = -760.34735081 Ry Harris-Foulkes estimate = -760.34735362 Ry estimated scf accuracy < 0.00006231 Ry iteration # 82 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.2 total cpu time spent up to now is 91653.8 secs total energy = -760.34735314 Ry Harris-Foulkes estimate = -760.34735344 Ry estimated scf accuracy < 0.00004185 Ry iteration # 83 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 4.1 total cpu time spent up to now is 92960.9 secs total energy = -760.34735395 Ry Harris-Foulkes estimate = -760.34735659 Ry estimated scf accuracy < 0.00003776 Ry iteration # 84 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.4 total cpu time spent up to now is 94109.6 secs total energy = -760.34735266 Ry Harris-Foulkes estimate = -760.34735509 Ry estimated scf accuracy < 0.00002789 Ry iteration # 85 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.2 total cpu time spent up to now is 95108.1 secs total energy = -760.34735300 Ry Harris-Foulkes estimate = -760.34735318 Ry estimated scf accuracy < 0.00002039 Ry iteration # 86 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 96021.1 secs total energy = -760.34735299 Ry Harris-Foulkes estimate = -760.34735322 Ry estimated scf accuracy < 0.00001811 Ry iteration # 87 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 96936.0 secs total energy = -760.34735276 Ry Harris-Foulkes estimate = -760.34735319 Ry estimated scf accuracy < 0.00001752 Ry iteration # 88 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 97879.9 secs total energy = -760.34735329 Ry Harris-Foulkes estimate = -760.34735362 Ry estimated scf accuracy < 0.00003778 Ry iteration # 89 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.1 total cpu time spent up to now is 98810.5 secs total energy = -760.34735452 Ry Harris-Foulkes estimate = -760.34735459 Ry estimated scf accuracy < 0.00004484 Ry iteration # 90 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.0 total cpu time spent up to now is 99725.8 secs total energy = -760.34735942 Ry Harris-Foulkes estimate = -760.34735508 Ry estimated scf accuracy < 0.00004506 Ry iteration # 91 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 4.6 total cpu time spent up to now is 101225.9 secs total energy = -760.34736392 Ry Harris-Foulkes estimate = -760.34736554 Ry estimated scf accuracy < 0.00012661 Ry iteration # 92 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.6 total cpu time spent up to now is 102417.5 secs total energy = -760.34736399 Ry Harris-Foulkes estimate = -760.34736576 Ry estimated scf accuracy < 0.00011815 Ry iteration # 93 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.9 total cpu time spent up to now is 103679.9 secs total energy = -760.34736652 Ry Harris-Foulkes estimate = -760.34736614 Ry estimated scf accuracy < 0.00012807 Ry iteration # 94 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.5 total cpu time spent up to now is 104856.1 secs total energy = -760.34736395 Ry Harris-Foulkes estimate = -760.34736865 Ry estimated scf accuracy < 0.00014859 Ry iteration # 95 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 4.1 total cpu time spent up to now is 106169.1 secs total energy = -760.34736525 Ry Harris-Foulkes estimate = -760.34736661 Ry estimated scf accuracy < 0.00012611 Ry iteration # 96 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 3.5 total cpu time spent up to now is 107311.7 secs total energy = -760.34733321 Ry Harris-Foulkes estimate = -760.34736590 Ry estimated scf accuracy < 0.00012497 Ry iteration # 97 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 5.6 total cpu time spent up to now is 109200.0 secs total energy = -760.34735593 Ry Harris-Foulkes estimate = -760.34741453 Ry estimated scf accuracy < 0.00060754 Ry iteration # 98 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 5.4 total cpu time spent up to now is 111003.9 secs total energy = -760.34737375 Ry Harris-Foulkes estimate = -760.34738496 Ry estimated scf accuracy < 0.00034961 Ry iteration # 99 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 5.0 total cpu time spent up to now is 112649.8 secs total energy = -760.34739279 Ry Harris-Foulkes estimate = -760.34738918 Ry estimated scf accuracy < 0.00039934 Ry iteration #100 ecut= 40.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.37E-09, avg # of iterations = 4.0 total cpu time spent up to now is 113936.2 secs total energy = -760.34736755 Ry Harris-Foulkes estimate = -760.34739626 Ry estimated scf accuracy < 0.00044667 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file Si_2_Li_within9_relax_final.save init_run : 270.72s CPU 308.69s WALL ( 1 calls) electrons : 111591.33s CPU 113627.15s WALL ( 1 calls) Called by init_run: wfcinit : 261.58s CPU 299.45s WALL ( 1 calls) potinit : 0.56s CPU 0.58s WALL ( 1 calls) Called by electrons: c_bands : 105538.99s CPU 107200.44s WALL ( 101 calls) sum_band : 5244.46s CPU 5459.43s WALL ( 101 calls) v_of_rho : 38.81s CPU 38.93s WALL ( 101 calls) newd : 751.50s CPU 751.86s WALL ( 101 calls) mix_rho : 9.86s CPU 9.89s WALL ( 101 calls) Called by c_bands: init_us_2 : 195.65s CPU 196.32s WALL ( 6090 calls) ccgdiagg : 95782.60s CPU 96053.82s WALL ( 3030 calls) wfcrot : 9916.24s CPU 9966.96s WALL ( 3000 calls) Called by *cgdiagg: h_psi : 54009.47s CPU 54186.94s WALL ( 1011137 calls) s_psi : 30215.85s CPU 30262.22s WALL ( 2019274 calls) cdiaghg : 49.62s CPU 49.67s WALL ( 3000 calls) Called by h_psi: add_vuspsi : 15611.93s CPU 15647.30s WALL ( 1011137 calls) General routines calbec : 33035.36s CPU 33120.83s WALL ( 2022304 calls) fft : 44.51s CPU 44.93s WALL ( 1618 calls) ffts : 1.65s CPU 1.66s WALL ( 202 calls) fftw : 20522.24s CPU 20644.97s WALL ( 3206944 calls) interpolate : 7.32s CPU 7.36s WALL ( 202 calls) davcio : 0.27s CPU 1280.48s WALL ( 9120 calls) Parallel routines fft_scatter : 7558.95s CPU 7644.07s WALL ( 3208764 calls) PWSCF : 1d 7h 4m CPU 1d 7h38m WALL This run was terminated on: 6:58:45 2Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=