Program PWSCF v.5.0.2 (svn rev. 9392) starts on 3Mar2014 at 21:27:24 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 1 processors 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 file Fe.pbe-spn-kjpaw_psl.0.2.1.UPF: wavefunction(s) 3D renormalized file Si.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 3S renormalized file O.pbe-n-kjpaw_psl.0.1.UPF: wavefunction(s) 2P renormalized Subspace diagonalization in iterative solution of the eigenvalue problem: a serial algorithm will be used G-vector sticks info -------------------- sticks: dense smooth PW G-vecs: dense smooth PW Sum 3241 1617 481 138601 48885 7689 Title: pmn21 bravais-lattice index = 0 lattice parameter (alat) = 11.7163 a.u. unit-cell volume = 1608.3171 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 100.00 number of Kohn-Sham states= 50 kinetic-energy cutoff = 37.0000 Ry charge density cutoff = 296.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.2000 number of iterations used = 8 plain mixing Exchange-correlation = SLA PW PBX PBC ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 11.716302 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 Li read from file: /share/apps/espresso-5.0.2/pseudo/Li.pbe-s-kjpaw_psl.0.2.1.UPF MD5 check sum: 38c13750a68fdf90a0d0b72f8b59703f Pseudo is Projector augmented-wave, Zval = 3.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ 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 PseudoPot. # 2 for Fe read from file: /share/apps/espresso-5.0.2/pseudo/Fe.pbe-spn-kjpaw_psl.0.2.1.UPF MD5 check sum: a0a08122d52b112de96d1da1d7dd020f Pseudo is Projector augmented-wave + core cor, Zval = 16.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ Using radial grid of 1191 points, 6 beta functions with: l(1) = 0 l(2) = 0 l(3) = 1 l(4) = 1 l(5) = 2 l(6) = 2 Q(r) pseudized with 0 coefficients PseudoPot. # 3 for Si read from file: /share/apps/espresso-5.0.2/pseudo/Si.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: b9d333a40e496bef61db012f150758bf Pseudo is Projector augmented-wave + core cor, Zval = 4.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: PSQ 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. # 4 for O read from file: /share/apps/espresso-5.0.2/pseudo/O.pbe-n-kjpaw_psl.0.1.UPF MD5 check sum: 1d826bf4880e2aee2c3af49d0719521d Pseudo is Projector augmented-wave + core cor, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 Shape of augmentation charge: BESSEL Using radial grid of 1095 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 Li 3.00 6.94100 Li( 1.00) Fe 16.00 55.84700 Fe( 1.00) Si 4.00 28.08500 Si( 1.00) O 6.00 15.99900 O( 1.00) Simplified LDA+U calculation (l_max = 2) with parameters (eV): atomic species L U alpha J0 beta Fe 2 5.0000 0.0000 1.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.2000000 0.3100000 0.8000000 ) 2 Li tau( 2) = ( 0.3000000 0.7000000 0.2880000 ) 3 Li tau( 3) = ( 0.7000000 0.6000000 0.3000000 ) 4 Li tau( 4) = ( 0.7400000 0.3100000 0.7880000 ) 5 Fe tau( 5) = ( 0.5000000 0.7000000 0.7900000 ) 6 Fe tau( 6) = ( 0.0000000 0.2000000 0.2000000 ) 7 Si tau( 7) = ( 0.0000000 0.8000000 0.7900000 ) 8 Si tau( 8) = ( 0.5000000 0.1500000 0.2900000 ) 9 O tau( 9) = ( 0.2000000 0.6500000 0.7000000 ) 10 O tau( 10) = ( 0.3100000 0.2000000 0.1940000 ) 11 O tau( 11) = ( 0.7000000 0.2500000 0.1990000 ) 12 O tau( 12) = ( 0.8000000 0.6400000 0.8000000 ) 13 O tau( 13) = ( 0.0000000 0.1000000 0.7000000 ) 14 O tau( 14) = ( 0.6000000 0.8500000 0.2000000 ) 15 O tau( 15) = ( 0.4000000 0.1300000 0.6000000 ) 16 O tau( 16) = ( 0.0000000 0.9000000 0.2000000 ) number of k points= 112 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 138601 G-vectors FFT dimensions: ( 72, 72, 72) Smooth grid: 48885 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 4.69 Mb ( 6152, 50) Atomic wavefunctions 6.95 Mb ( 6152, 74) NL pseudopotentials 13.89 Mb ( 6152, 148) Each V/rho on FFT grid 5.70 Mb ( 373248) Each G-vector array 1.06 Mb ( 138601) G-vector shells 1.06 Mb ( 138601) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.04 Mb ( 50, 50) Each matrix 0.11 Mb ( 148, 50) Arrays for rho mixing 45.56 Mb ( 373248, 8) Check: negative/imaginary core charge= -0.000094 0.000000 Initial potential from superposition of free atoms starting charge 99.97956, renormalised to 100.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 5.00000000 J0( 2) = 1.00000000 alpha( 2) = 0.00000000 beta( 2) = 0.00000000 atom 5 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 atom 6 Tr[ns(na)] = 6.00000 eigenvalues: 0.600 0.600 0.600 0.600 0.600 eigenvectors: 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 0.000 0.000 1.000 occupations: 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 0.000 0.000 0.000 0.000 0.000 0.600 N of occupied +U levels = 12.0000000 --- exit write_ns --- Atomic wfc used for LDA+U Projector are NOT orthogonalized Starting wfc are 74 randomized atomic wfcs Checking if some PAW data can be deallocated... total cpu time spent up to now is 122.4 secs Self-consistent Calculation iteration # 1 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.4 --- enter write_ns --- LDA+U parameters: U( 2) = 5.00000000 J0( 2) = 1.00000000 alpha( 2) = 0.00000000 beta( 2) = 0.00000000 atom 5 Tr[ns(na)] = 4.67093 eigenvalues: 0.074 0.090 0.190 0.987 0.994 eigenvectors: 0.014 0.067 0.235 0.215 0.468 0.153 0.753 0.057 0.018 0.019 0.032 0.014 0.000 0.634 0.320 0.001 0.010 0.707 0.104 0.178 0.800 0.156 0.000 0.029 0.016 occupations: 0.729 0.153 0.017 0.354 0.008 0.153 0.127 -0.026 0.071 -0.011 0.017 -0.026 0.948 -0.013 0.187 0.354 0.071 -0.013 0.414 -0.001 0.008 -0.011 0.187 -0.001 0.117 atom 6 Tr[ns(na)] = 8.44681 eigenvalues: 0.303 0.945 0.987 0.991 0.997 eigenvectors: 0.002 0.910 0.088 0.000 0.000 0.000 0.000 0.002 0.003 0.995 0.001 0.045 0.431 0.523 0.000 0.993 0.001 0.001 0.004 0.000 0.004 0.043 0.479 0.470 0.004 occupations: 0.948 0.000 -0.009 -0.028 -0.006 0.000 0.997 -0.000 -0.007 0.000 -0.009 -0.000 0.987 -0.019 -0.002 -0.028 -0.007 -0.019 0.308 0.044 -0.006 0.000 -0.002 0.044 0.984 N of occupied +U levels = 13.1177344 --- exit write_ns --- total cpu time spent up to now is 273.2 secs total energy = -1142.30469744 Ry Harris-Foulkes estimate = -1145.40049161 Ry estimated scf accuracy < 10.94263942 Ry iteration # 2 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.7 total cpu time spent up to now is 469.9 secs total energy = -1143.54623156 Ry Harris-Foulkes estimate = -1146.34192296 Ry estimated scf accuracy < 21.81024069 Ry iteration # 3 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.2 total cpu time spent up to now is 637.1 secs total energy = -1141.87379453 Ry Harris-Foulkes estimate = -1144.05393118 Ry estimated scf accuracy < 10.32426442 Ry iteration # 4 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.9 total cpu time spent up to now is 848.2 secs total energy = -1144.20128364 Ry Harris-Foulkes estimate = -1146.30772549 Ry estimated scf accuracy < 21.41926271 Ry iteration # 5 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 1013.4 secs total energy = -1142.99203693 Ry Harris-Foulkes estimate = -1144.64570337 Ry estimated scf accuracy < 12.84734871 Ry iteration # 6 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 total cpu time spent up to now is 1180.2 secs total energy = -1143.67514075 Ry Harris-Foulkes estimate = -1143.71903428 Ry estimated scf accuracy < 2.47651991 Ry iteration # 7 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 2.48E-03, avg # of iterations = 3.3 total cpu time spent up to now is 1355.7 secs total energy = -1144.10084575 Ry Harris-Foulkes estimate = -1144.11851310 Ry estimated scf accuracy < 0.25898977 Ry iteration # 8 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 3 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 5 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 4 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 5.5 total cpu time spent up to now is 1652.1 secs total energy = -1145.06198677 Ry Harris-Foulkes estimate = -1145.19941607 Ry estimated scf accuracy < 17.98497213 Ry iteration # 9 ecut= 37.00 Ry beta=0.20 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 = 2.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 1828.8 secs total energy = -1144.60905533 Ry Harris-Foulkes estimate = -1145.12380355 Ry estimated scf accuracy < 18.02836728 Ry iteration # 10 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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 = 2.59E-04, avg # of iterations = 3.6 total cpu time spent up to now is 2021.7 secs total energy = -1144.35777063 Ry Harris-Foulkes estimate = -1144.67722501 Ry estimated scf accuracy < 14.20282018 Ry iteration # 11 ecut= 37.00 Ry beta=0.20 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 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: 2 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 = 2.59E-04, avg # of iterations = 3.7 total cpu time spent up to now is 2218.0 secs total energy = -1144.21892558 Ry Harris-Foulkes estimate = -1144.43755285 Ry estimated scf accuracy < 7.86482239 Ry iteration # 12 ecut= 37.00 Ry beta=0.20 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 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: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 3.9 total cpu time spent up to now is 2426.2 secs total energy = -1144.35276437 Ry Harris-Foulkes estimate = -1144.36108573 Ry estimated scf accuracy < 1.91418342 Ry iteration # 13 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 2607.5 secs total energy = -1144.41520374 Ry Harris-Foulkes estimate = -1144.39163099 Ry estimated scf accuracy < 2.31437496 Ry iteration # 14 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 2.59E-04, avg # of iterations = 3.0 total cpu time spent up to now is 2768.8 secs total energy = -1144.51966613 Ry Harris-Foulkes estimate = -1144.42357563 Ry estimated scf accuracy < 2.64285349 Ry iteration # 15 ecut= 37.00 Ry beta=0.20 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 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: 2 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 = 2.59E-04, avg # of iterations = 3.6 total cpu time spent up to now is 2962.7 secs total energy = -1144.21875937 Ry Harris-Foulkes estimate = -1144.58139351 Ry estimated scf accuracy < 7.22485726 Ry iteration # 16 ecut= 37.00 Ry beta=0.20 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: 2 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: 3 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 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 = 2.59E-04, avg # of iterations = 4.7 total cpu time spent up to now is 3215.2 secs total energy = -1144.30206808 Ry Harris-Foulkes estimate = -1144.45857524 Ry estimated scf accuracy < 7.73723301 Ry iteration # 17 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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 c_bands: 1 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 4.1 total cpu time spent up to now is 3433.6 secs total energy = -1144.45165140 Ry Harris-Foulkes estimate = -1144.52264011 Ry estimated scf accuracy < 0.93608560 Ry iteration # 18 ecut= 37.00 Ry beta=0.20 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 ethr = 2.59E-04, avg # of iterations = 3.3 total cpu time spent up to now is 3609.7 secs total energy = -1144.46684636 Ry Harris-Foulkes estimate = -1144.49887019 Ry estimated scf accuracy < 0.67527331 Ry iteration # 19 ecut= 37.00 Ry beta=0.20 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 = 2.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 3792.9 secs total energy = -1144.50689224 Ry Harris-Foulkes estimate = -1144.53610033 Ry estimated scf accuracy < 1.70682019 Ry iteration # 20 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 2 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 c_bands: 1 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 3.4 total cpu time spent up to now is 3972.4 secs total energy = -1144.50504569 Ry Harris-Foulkes estimate = -1144.55805794 Ry estimated scf accuracy < 2.85074606 Ry iteration # 21 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4134.4 secs total energy = -1144.32882958 Ry Harris-Foulkes estimate = -1144.51372714 Ry estimated scf accuracy < 2.75986896 Ry iteration # 22 ecut= 37.00 Ry beta=0.20 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: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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 c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 3 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged c_bands: 2 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 = 2.59E-04, avg # of iterations = 4.2 total cpu time spent up to now is 4358.6 secs total energy = -1144.47416142 Ry Harris-Foulkes estimate = -1144.48998191 Ry estimated scf accuracy < 0.60824818 Ry iteration # 23 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.59E-04, avg # of iterations = 3.1 total cpu time spent up to now is 4522.2 secs total energy = -1144.48178809 Ry Harris-Foulkes estimate = -1144.48517316 Ry estimated scf accuracy < 0.63862391 Ry iteration # 24 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 2.59E-04, avg # of iterations = 3.0 negative rho (up, down): 0.116E-06 0.000E+00 total cpu time spent up to now is 4682.0 secs total energy = -1144.48597568 Ry Harris-Foulkes estimate = -1144.48961249 Ry estimated scf accuracy < 0.93969360 Ry iteration # 25 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 2.59E-04, avg # of iterations = 3.0 negative rho (up, down): 0.415E-06 0.000E+00 total cpu time spent up to now is 4844.7 secs total energy = -1144.38472074 Ry Harris-Foulkes estimate = -1144.49458478 Ry estimated scf accuracy < 1.33558253 Ry iteration # 26 ecut= 37.00 Ry beta=0.20 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 = 2.59E-04, avg # of iterations = 3.5 negative rho (up, down): 0.866E-05 0.000E+00 total cpu time spent up to now is 5033.2 secs total energy = -1144.44459507 Ry Harris-Foulkes estimate = -1144.44487488 Ry estimated scf accuracy < 0.21782321 Ry iteration # 27 ecut= 37.00 Ry beta=0.20 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 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 = 2.18E-04, avg # of iterations = 3.7 negative rho (up, down): 0.108E-04 0.000E+00 total cpu time spent up to now is 5228.7 secs total energy = -1144.36454348 Ry Harris-Foulkes estimate = -1144.51531225 Ry estimated scf accuracy < 1.41791097 Ry iteration # 28 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 2 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 = 2.18E-04, avg # of iterations = 3.6 negative rho (up, down): 0.910E-05 0.000E+00 total cpu time spent up to now is 5420.1 secs total energy = -1144.46839374 Ry Harris-Foulkes estimate = -1144.41724337 Ry estimated scf accuracy < 0.22779240 Ry iteration # 29 ecut= 37.00 Ry beta=0.20 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 = 2.18E-04, avg # of iterations = 3.4 negative rho (up, down): 0.747E-05 0.000E+00 total cpu time spent up to now is 5602.9 secs total energy = -1144.42030559 Ry Harris-Foulkes estimate = -1144.51303080 Ry estimated scf accuracy < 1.08350322 Ry iteration # 30 ecut= 37.00 Ry beta=0.20 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 ethr = 2.18E-04, avg # of iterations = 3.5 negative rho (up, down): 0.319E-05 0.000E+00 total cpu time spent up to now is 5789.0 secs total energy = -1144.49767805 Ry Harris-Foulkes estimate = -1144.46162230 Ry estimated scf accuracy < 0.18374151 Ry iteration # 31 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-04, avg # of iterations = 3.1 negative rho (up, down): 0.419E-06 0.000E+00 total cpu time spent up to now is 5951.9 secs total energy = -1144.55369413 Ry Harris-Foulkes estimate = -1144.50684724 Ry estimated scf accuracy < 0.14772070 Ry iteration # 32 ecut= 37.00 Ry beta=0.20 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 = 1.48E-04, avg # of iterations = 3.4 negative rho (up, down): 0.114E-05 0.000E+00 total cpu time spent up to now is 6134.5 secs total energy = -1144.59187182 Ry Harris-Foulkes estimate = -1144.58895672 Ry estimated scf accuracy < 0.53432875 Ry iteration # 33 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.48E-04, avg # of iterations = 3.1 negative rho (up, down): 0.531E-05 0.000E+00 total cpu time spent up to now is 6297.3 secs total energy = -1144.59633459 Ry Harris-Foulkes estimate = -1144.59840535 Ry estimated scf accuracy < 0.58105787 Ry iteration # 34 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.48E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6456.9 secs total energy = -1144.60311209 Ry Harris-Foulkes estimate = -1144.59868000 Ry estimated scf accuracy < 0.62721472 Ry iteration # 35 ecut= 37.00 Ry beta=0.20 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 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 = 1.48E-04, avg # of iterations = 3.7 total cpu time spent up to now is 6657.1 secs total energy = -1144.62639281 Ry Harris-Foulkes estimate = -1144.65043981 Ry estimated scf accuracy < 0.65838669 Ry iteration # 36 ecut= 37.00 Ry beta=0.20 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 = 1.48E-04, avg # of iterations = 3.2 negative rho (up, down): 0.385E-06 0.000E+00 total cpu time spent up to now is 6826.9 secs total energy = -1144.59501969 Ry Harris-Foulkes estimate = -1144.63874432 Ry estimated scf accuracy < 0.44378632 Ry iteration # 37 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.48E-04, avg # of iterations = 3.3 negative rho (up, down): 0.784E-06 0.000E+00 total cpu time spent up to now is 7001.3 secs total energy = -1144.60515785 Ry Harris-Foulkes estimate = -1144.60669674 Ry estimated scf accuracy < 0.24146436 Ry iteration # 38 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.48E-04, avg # of iterations = 3.1 negative rho (up, down): 0.778E-06 0.000E+00 total cpu time spent up to now is 7163.9 secs total energy = -1144.61829914 Ry Harris-Foulkes estimate = -1144.61040010 Ry estimated scf accuracy < 0.16110295 Ry iteration # 39 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.48E-04, avg # of iterations = 3.1 total cpu time spent up to now is 7327.1 secs total energy = -1144.64072917 Ry Harris-Foulkes estimate = -1144.62383103 Ry estimated scf accuracy < 0.13772146 Ry iteration # 40 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.38E-04, avg # of iterations = 3.1 total cpu time spent up to now is 7490.7 secs total energy = -1144.64946741 Ry Harris-Foulkes estimate = -1144.64555045 Ry estimated scf accuracy < 0.10728338 Ry iteration # 41 ecut= 37.00 Ry beta=0.20 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 = 1.07E-04, avg # of iterations = 3.3 total cpu time spent up to now is 7663.6 secs total energy = -1144.66420519 Ry Harris-Foulkes estimate = -1144.65914329 Ry estimated scf accuracy < 0.04585780 Ry iteration # 42 ecut= 37.00 Ry beta=0.20 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.59E-05, avg # of iterations = 3.5 total cpu time spent up to now is 7851.0 secs total energy = -1144.67302753 Ry Harris-Foulkes estimate = -1144.67112645 Ry estimated scf accuracy < 0.06973039 Ry iteration # 43 ecut= 37.00 Ry beta=0.20 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 = 4.59E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8020.5 secs total energy = -1144.68260343 Ry Harris-Foulkes estimate = -1144.68042210 Ry estimated scf accuracy < 0.04219936 Ry iteration # 44 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 4.22E-05, avg # of iterations = 3.2 total cpu time spent up to now is 8192.7 secs total energy = -1144.69191910 Ry Harris-Foulkes estimate = -1144.68669340 Ry estimated scf accuracy < 0.04518508 Ry iteration # 45 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 4.22E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8357.0 secs total energy = -1144.69133606 Ry Harris-Foulkes estimate = -1144.69367808 Ry estimated scf accuracy < 0.03988955 Ry iteration # 46 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 3.99E-05, avg # of iterations = 3.1 total cpu time spent up to now is 8521.1 secs total energy = -1144.69437094 Ry Harris-Foulkes estimate = -1144.69341911 Ry estimated scf accuracy < 0.00683181 Ry iteration # 47 ecut= 37.00 Ry beta=0.20 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 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 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 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 = 6.83E-06, avg # of iterations = 4.1 total cpu time spent up to now is 8740.9 secs total energy = -1144.70062026 Ry Harris-Foulkes estimate = -1144.70178317 Ry estimated scf accuracy < 0.33311947 Ry iteration # 48 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 6.83E-06, avg # of iterations = 3.1 total cpu time spent up to now is 8904.8 secs total energy = -1144.70126135 Ry Harris-Foulkes estimate = -1144.70103274 Ry estimated scf accuracy < 0.36542565 Ry iteration # 49 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 6.83E-06, avg # of iterations = 3.0 total cpu time spent up to now is 9066.8 secs total energy = -1144.69431185 Ry Harris-Foulkes estimate = -1144.70138115 Ry estimated scf accuracy < 0.36744995 Ry iteration # 50 ecut= 37.00 Ry beta=0.20 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 6.83E-06, avg # of iterations = 3.3 total cpu time spent up to now is 9239.5 secs total energy = -1144.69344549 Ry Harris-Foulkes estimate = -1144.69616340 Ry estimated scf accuracy < 0.08463033 Ry iteration # 51 ecut= 37.00 Ry beta=0.20 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 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 = 6.83E-06, avg # of iterations = 3.7 total cpu time spent up to now is 9438.0 secs total energy = -1144.70147566 Ry Harris-Foulkes estimate = -1144.69968066 Ry estimated scf accuracy < 0.03057307 Ry iteration # 52 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 6.83E-06, avg # of iterations = 3.1 total cpu time spent up to now is 9602.2 secs total energy = -1144.70038182 Ry Harris-Foulkes estimate = -1144.70183346 Ry estimated scf accuracy < 0.03189799 Ry iteration # 53 ecut= 37.00 Ry beta=0.20 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 = 6.83E-06, avg # of iterations = 3.2 total cpu time spent up to now is 9773.1 secs total energy = -1144.70141805 Ry Harris-Foulkes estimate = -1144.70137782 Ry estimated scf accuracy < 0.00183782 Ry iteration # 54 ecut= 37.00 Ry beta=0.20 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 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.8 total cpu time spent up to now is 9978.0 secs total energy = -1144.70613071 Ry Harris-Foulkes estimate = -1144.70377539 Ry estimated scf accuracy < 0.12428999 Ry iteration # 55 ecut= 37.00 Ry beta=0.20 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 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.8 total cpu time spent up to now is 10180.0 secs total energy = -1144.70627458 Ry Harris-Foulkes estimate = -1144.70997792 Ry estimated scf accuracy < 0.76293556 Ry iteration # 56 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 10344.1 secs total energy = -1144.71373606 Ry Harris-Foulkes estimate = -1144.70636016 Ry estimated scf accuracy < 0.75845857 Ry iteration # 57 ecut= 37.00 Ry beta=0.20 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 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 = 1.84E-06, avg # of iterations = 4.4 negative rho (up, down): 0.406E-07 0.000E+00 total cpu time spent up to now is 10579.9 secs total energy = -1144.70117062 Ry Harris-Foulkes estimate = -1144.71795393 Ry estimated scf accuracy < 1.77833165 Ry iteration # 58 ecut= 37.00 Ry beta=0.20 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.7 negative rho (up, down): 0.235E-06 0.000E+00 total cpu time spent up to now is 10777.3 secs total energy = -1144.69865076 Ry Harris-Foulkes estimate = -1144.70185783 Ry estimated scf accuracy < 1.40306368 Ry iteration # 59 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.1 negative rho (up, down): 0.164E-06 0.000E+00 total cpu time spent up to now is 10939.9 secs total energy = -1144.68999474 Ry Harris-Foulkes estimate = -1144.69870880 Ry estimated scf accuracy < 1.43206535 Ry iteration # 60 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.4 negative rho (up, down): 0.127E-05 0.000E+00 total cpu time spent up to now is 11119.8 secs total energy = -1144.68526947 Ry Harris-Foulkes estimate = -1144.69018796 Ry estimated scf accuracy < 1.40161871 Ry iteration # 61 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.5 negative rho (up, down): 0.196E-05 0.000E+00 total cpu time spent up to now is 11309.8 secs total energy = -1144.67976783 Ry Harris-Foulkes estimate = -1144.68562484 Ry estimated scf accuracy < 1.40110856 Ry iteration # 62 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.2 negative rho (up, down): 0.233E-05 0.000E+00 total cpu time spent up to now is 11481.5 secs total energy = -1144.68109764 Ry Harris-Foulkes estimate = -1144.67990376 Ry estimated scf accuracy < 1.36865667 Ry iteration # 63 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.3 negative rho (up, down): 0.634E-05 0.000E+00 total cpu time spent up to now is 11657.4 secs total energy = -1144.66618105 Ry Harris-Foulkes estimate = -1144.68143036 Ry estimated scf accuracy < 1.58990190 Ry iteration # 64 ecut= 37.00 Ry beta=0.20 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 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 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 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 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 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 = 1.84E-06, avg # of iterations = 4.3 negative rho (up, down): 0.589E-05 0.000E+00 total cpu time spent up to now is 11890.7 secs total energy = -1144.66369475 Ry Harris-Foulkes estimate = -1144.66801461 Ry estimated scf accuracy < 1.05369390 Ry iteration # 65 ecut= 37.00 Ry beta=0.20 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 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 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 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 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 = 1.84E-06, avg # of iterations = 4.0 negative rho (up, down): 0.271E-05 0.000E+00 total cpu time spent up to now is 12106.6 secs total energy = -1144.66871614 Ry Harris-Foulkes estimate = -1144.66539383 Ry estimated scf accuracy < 0.56111930 Ry iteration # 66 ecut= 37.00 Ry beta=0.20 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 4.5 negative rho (up, down): 0.109E-05 0.000E+00 total cpu time spent up to now is 12346.5 secs total energy = -1144.66925044 Ry Harris-Foulkes estimate = -1144.67017006 Ry estimated scf accuracy < 0.46081449 Ry iteration # 67 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 2 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 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 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 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 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 = 1.84E-06, avg # of iterations = 4.1 negative rho (up, down): 0.450E-06 0.000E+00 total cpu time spent up to now is 12568.3 secs total energy = -1144.68350148 Ry Harris-Foulkes estimate = -1144.67387429 Ry estimated scf accuracy < 0.01339861 Ry iteration # 68 ecut= 37.00 Ry beta=0.20 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 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 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 = 1.84E-06, avg # of iterations = 3.4 negative rho (up, down): 0.141E-06 0.000E+00 total cpu time spent up to now is 12751.2 secs total energy = -1144.69187338 Ry Harris-Foulkes estimate = -1144.68449351 Ry estimated scf accuracy < 0.00229570 Ry iteration # 69 ecut= 37.00 Ry beta=0.20 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 = 1.84E-06, avg # of iterations = 3.4 negative rho (up, down): 0.277E-07 0.000E+00 total cpu time spent up to now is 12933.9 secs total energy = -1144.69778379 Ry Harris-Foulkes estimate = -1144.69223220 Ry estimated scf accuracy < 0.00688445 Ry iteration # 70 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.2 total cpu time spent up to now is 13101.9 secs total energy = -1144.70178052 Ry Harris-Foulkes estimate = -1144.69795125 Ry estimated scf accuracy < 0.01061168 Ry iteration # 71 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 13264.5 secs total energy = -1144.70307875 Ry Harris-Foulkes estimate = -1144.70186000 Ry estimated scf accuracy < 0.01160533 Ry iteration # 72 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.3 total cpu time spent up to now is 13439.1 secs total energy = -1144.70473091 Ry Harris-Foulkes estimate = -1144.70323631 Ry estimated scf accuracy < 0.00611400 Ry iteration # 73 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 13600.4 secs total energy = -1144.70489837 Ry Harris-Foulkes estimate = -1144.70477195 Ry estimated scf accuracy < 0.00485735 Ry iteration # 74 ecut= 37.00 Ry beta=0.20 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 = 1.84E-06, avg # of iterations = 3.4 total cpu time spent up to now is 13784.5 secs total energy = -1144.70577340 Ry Harris-Foulkes estimate = -1144.70544132 Ry estimated scf accuracy < 0.00518490 Ry iteration # 75 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 13949.0 secs total energy = -1144.70628854 Ry Harris-Foulkes estimate = -1144.70592945 Ry estimated scf accuracy < 0.00959366 Ry iteration # 76 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 14111.9 secs total energy = -1144.70658395 Ry Harris-Foulkes estimate = -1144.70639204 Ry estimated scf accuracy < 0.01212587 Ry iteration # 77 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14274.3 secs total energy = -1144.70672553 Ry Harris-Foulkes estimate = -1144.70663281 Ry estimated scf accuracy < 0.01030329 Ry iteration # 78 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 14437.9 secs total energy = -1144.70697331 Ry Harris-Foulkes estimate = -1144.70681169 Ry estimated scf accuracy < 0.00476044 Ry iteration # 79 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14599.4 secs total energy = -1144.70724328 Ry Harris-Foulkes estimate = -1144.70703132 Ry estimated scf accuracy < 0.00253355 Ry iteration # 80 ecut= 37.00 Ry beta=0.20 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 = 1.84E-06, avg # of iterations = 3.2 total cpu time spent up to now is 14768.0 secs total energy = -1144.70771001 Ry Harris-Foulkes estimate = -1144.70765295 Ry estimated scf accuracy < 0.00358650 Ry iteration # 81 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14930.3 secs total energy = -1144.70781957 Ry Harris-Foulkes estimate = -1144.70777025 Ry estimated scf accuracy < 0.00422084 Ry iteration # 82 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15088.4 secs total energy = -1144.70777366 Ry Harris-Foulkes estimate = -1144.70784366 Ry estimated scf accuracy < 0.00436788 Ry iteration # 83 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15250.7 secs total energy = -1144.70786893 Ry Harris-Foulkes estimate = -1144.70782820 Ry estimated scf accuracy < 0.00399952 Ry iteration # 84 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15409.1 secs total energy = -1144.70764157 Ry Harris-Foulkes estimate = -1144.70788627 Ry estimated scf accuracy < 0.00422966 Ry iteration # 85 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.84E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15571.6 secs total energy = -1144.70772546 Ry Harris-Foulkes estimate = -1144.70770064 Ry estimated scf accuracy < 0.00135727 Ry iteration # 86 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.36E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15730.4 secs total energy = -1144.70774337 Ry Harris-Foulkes estimate = -1144.70774249 Ry estimated scf accuracy < 0.00125196 Ry iteration # 87 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.25E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15888.5 secs total energy = -1144.70771894 Ry Harris-Foulkes estimate = -1144.70776388 Ry estimated scf accuracy < 0.00102610 Ry iteration # 88 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.03E-06, avg # of iterations = 3.1 total cpu time spent up to now is 16050.9 secs total energy = -1144.70760279 Ry Harris-Foulkes estimate = -1144.70775690 Ry estimated scf accuracy < 0.00071295 Ry iteration # 89 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 7.13E-07, avg # of iterations = 3.6 total cpu time spent up to now is 16240.3 secs total energy = -1144.70774671 Ry Harris-Foulkes estimate = -1144.70774696 Ry estimated scf accuracy < 0.00012679 Ry iteration # 90 ecut= 37.00 Ry beta=0.20 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 = 1.27E-07, avg # of iterations = 3.7 total cpu time spent up to now is 16437.4 secs total energy = -1144.70784794 Ry Harris-Foulkes estimate = -1144.70783922 Ry estimated scf accuracy < 0.00324462 Ry iteration # 91 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 16599.6 secs total energy = -1144.70785486 Ry Harris-Foulkes estimate = -1144.70785326 Ry estimated scf accuracy < 0.00333159 Ry iteration # 92 ecut= 37.00 Ry beta=0.20 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 = 1.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 16763.2 secs total energy = -1144.70795377 Ry Harris-Foulkes estimate = -1144.70786633 Ry estimated scf accuracy < 0.00542272 Ry iteration # 93 ecut= 37.00 Ry beta=0.20 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 c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 3.5 total cpu time spent up to now is 16949.0 secs total energy = -1144.70793602 Ry Harris-Foulkes estimate = -1144.70800728 Ry estimated scf accuracy < 0.01367586 Ry iteration # 94 ecut= 37.00 Ry beta=0.20 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 3.1 total cpu time spent up to now is 17113.3 secs total energy = -1144.70779917 Ry Harris-Foulkes estimate = -1144.70795723 Ry estimated scf accuracy < 0.01805149 Ry iteration # 95 ecut= 37.00 Ry beta=0.20 CG style diagonalization ethr = 1.27E-07, avg # of iterations = 3.0 total cpu time spent up to now is 17271.7 secs total energy = -1144.70742184 Ry Harris-Foulkes estimate = -1144.70780101 Ry estimated scf accuracy < 0.01825211 Ry iteration # 96 ecut= 37.00 Ry beta=0.20 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 = 1.27E-07, avg # of iterations = 3.6 total cpu time spent up to now is 17463.9 secs total energy = -1144.70743184 Ry Harris-Foulkes estimate = -1144.70745539 Ry estimated scf accuracy < 0.01279313 Ry iteration # 97 ecut= 37.00 Ry beta=0.20 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 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 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 = 1.27E-07, avg # of iterations = 4.0 total cpu time spent up to now is 17680.5 secs total energy = -1144.70777946 Ry Harris-Foulkes estimate = -1144.70771054 Ry estimated scf accuracy < 0.00025091 Ry iteration # 98 ecut= 37.00 Ry beta=0.20 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 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 = 1.27E-07, avg # of iterations = 4.7 total cpu time spent up to now is 17934.1 secs total energy = -1144.70778931 Ry Harris-Foulkes estimate = -1144.70804804 Ry estimated scf accuracy < 0.00146804 Ry iteration # 99 ecut= 37.00 Ry beta=0.20 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 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 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 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 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 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 = 1.27E-07, avg # of iterations = 4.5 total cpu time spent up to now is 18175.4 secs total energy = -1144.70768016 Ry Harris-Foulkes estimate = -1144.70845461 Ry estimated scf accuracy < 0.06668760 Ry iteration #100 ecut= 37.00 Ry beta=0.20 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 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 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 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 c_bands: 1 eigenvalues not converged ethr = 1.27E-07, avg # of iterations = 4.6 total cpu time spent up to now is 18423.1 secs total energy = -1144.70784346 Ry Harris-Foulkes estimate = -1144.70793986 Ry estimated scf accuracy < 0.02433923 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file files_pmn213.save init_run : 78.30s CPU 121.40s WALL ( 1 calls) electrons : 17714.84s CPU 18300.63s WALL ( 1 calls) Called by init_run: wfcinit : 60.15s CPU 103.06s WALL ( 1 calls) potinit : 4.89s CPU 4.94s WALL ( 1 calls) Called by electrons: c_bands : 16014.60s CPU 16503.97s WALL ( 100 calls) sum_band : 1479.02s CPU 1553.31s WALL ( 100 calls) v_of_rho : 16.45s CPU 18.10s WALL ( 101 calls) newd : 82.99s CPU 95.03s WALL ( 101 calls) mix_rho : 55.12s CPU 55.63s WALL ( 100 calls) Called by c_bands: init_us_2 : 96.32s CPU 104.79s WALL ( 22624 calls) ccgdiagg : 12959.46s CPU 13187.17s WALL ( 11202 calls) wfcrot : 3051.76s CPU 3135.93s WALL ( 11202 calls) Called by *cgdiagg: h_psi : 10488.14s CPU 10777.70s WALL ( 1375585 calls) s_psi : 2953.18s CPU 2965.66s WALL ( 2740080 calls) cdiaghg : 8.78s CPU 9.14s WALL ( 11202 calls) Called by h_psi: add_vuspsi : 1706.99s CPU 1711.22s WALL ( 1375585 calls) vhpsi : 957.67s CPU 962.22s WALL ( 1375585 calls) General routines calbec : 4519.36s CPU 4545.73s WALL ( 4138065 calls) fft : 10.66s CPU 11.93s WALL ( 1614 calls) ffts : 0.46s CPU 0.52s WALL ( 201 calls) fftw : 5465.88s CPU 5749.81s WALL ( 4414342 calls) interpolate : 2.43s CPU 3.05s WALL ( 201 calls) davcio : 0.75s CPU 248.95s WALL ( 67648 calls) Parallel routines fft_scatter : 372.20s CPU 459.48s WALL ( 4416157 calls) Hubbard U routines new_ns : 154.24s CPU 180.27s WALL ( 100 calls) vhpsi : 957.67s CPU 962.22s WALL ( 1375585 calls) PAW routines PAW_pot : 64.74s CPU 66.31s WALL ( 101 calls) PAW_ddot : 52.46s CPU 52.78s WALL ( 4260 calls) PWSCF : 4h56m CPU 5h 7m WALL This run was terminated on: 2:34:28 4Mar2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=