Program PWSCF v.5.0.2 (svn rev. 9392) starts on 30Jan2014 at 11:11:52 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-nd-rrkjus.UPF: wavefunction(s) 4S renormalized Atomic positions and unit cell read from directory: /home/ganjar/Li2FeSiO4/pmn21/normal/vc-relax/files_pmn211.save/ 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 2733 1361 401 107111 37705 6031 bravais-lattice index = 0 lattice parameter (alat) = 11.9467 a.u. unit-cell volume = 1705.0592 (a.u.)^3 number of atoms/cell = 16 number of atomic types = 4 number of electrons = 76.00 number of Kohn-Sham states= 46 kinetic-energy cutoff = 30.0000 Ry charge density cutoff = 240.0000 Ry convergence threshold = 1.0E-07 mixing beta = 0.4000 number of iterations used = 8 plain mixing Exchange-correlation = PBE ( 1 4 3 4 0) EXX-fraction = 0.00 nstep = 50 celldm(1)= 11.946660 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-n-van.UPF MD5 check sum: 057edeeab9105e5446fd9e29ea3f9c2f Pseudo is Ultrasoft + core correction, Zval = 1.0 Generated by new atomic code, or converted to UPF format Using radial grid of 751 points, 2 beta functions with: l(1) = 1 l(2) = 1 Q(r) pseudized with 8 coefficients, rinner = 1.000 1.000 1.000 PseudoPot. # 2 for Fe read from file: /share/apps/espresso-5.0.2/pseudo/Fe.pbe-nd-rrkjus.UPF MD5 check sum: 398036227a04b607635f6f5e8dfd8242 Pseudo is Ultrasoft + core correction, Zval = 8.0 Generated by new atomic code, or converted to UPF format Using radial grid of 957 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-rrkjus_psl.0.1.UPF MD5 check sum: 37b60a7523a6baa2b0e9c5956982fb74 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. # 4 for O read from file: /share/apps/espresso-5.0.2/pseudo/O.pbe-n-rrkjus_psl.0.1.UPF MD5 check sum: e057bbcf3229fb5d8c36c0c92f9568b4 Pseudo is Ultrasoft + core correction, Zval = 6.0 Generated using "atomic" code by A. Dal Corso v.5.0.2 svn rev. 9415 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 1.00 6.94100 Li( 1.00) Fe 8.00 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 4.0000 0.0000 0.0000 0.0000 No symmetry found Cartesian axes site n. atom positions (alat units) 1 Li tau( 1) = ( 0.2491912 0.3285953 0.8000285 ) 2 Li tau( 2) = ( 0.2509966 0.6725240 0.3012425 ) 3 Li tau( 3) = ( 0.7489285 0.6725210 0.3012385 ) 4 Li tau( 4) = ( 0.7507335 0.3285938 0.8000367 ) 5 Fe tau( 5) = ( 0.4999907 0.8411560 0.7975579 ) 6 Fe tau( 6) = ( 0.0000108 0.1640037 0.2923875 ) 7 Si tau( 7) = ( -0.0000341 0.8360963 0.8181809 ) 8 Si tau( 8) = ( 0.4999808 0.1617385 0.3201915 ) 9 O tau( 9) = ( 0.2157259 0.6910646 0.7088430 ) 10 O tau( 10) = ( 0.2847768 0.3068894 0.2116334 ) 11 O tau( 11) = ( 0.7151444 0.3068936 0.2116357 ) 12 O tau( 12) = ( 0.7842035 0.6910782 0.7088403 ) 13 O tau( 13) = ( -0.0000264 0.1080106 0.7140201 ) 14 O tau( 14) = ( 0.4999808 0.8914868 0.2156105 ) 15 O tau( 15) = ( 0.5000005 0.1663000 0.6171860 ) 16 O tau( 16) = ( -0.0000035 0.8324482 0.1171668 ) number of k points= 188 Marzari-Vanderbilt smearing, width (Ry)= 0.0150 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 107111 G-vectors FFT dimensions: ( 60, 60, 60) Smooth grid: 37705 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 3.34 Mb ( 4757, 46) Atomic wavefunctions 4.94 Mb ( 4757, 68) NL pseudopotentials 10.16 Mb ( 4757, 140) Each V/rho on FFT grid 3.30 Mb ( 216000) Each G-vector array 0.82 Mb ( 107111) G-vector shells 0.82 Mb ( 107111) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.03 Mb ( 46, 46) Each matrix 0.10 Mb ( 140, 46) Arrays for rho mixing 26.37 Mb ( 216000, 8) NEW k-points: (use verbosity='high' to print them) Check: negative/imaginary core charge= -0.000073 0.000000 Initial potential from superposition of free atoms starting charge 75.97892, renormalised to 76.00000 Number of +U iterations with fixed ns = 0 Starting occupations: --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 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 random total cpu time spent up to now is 303.6 secs Self-consistent Calculation iteration # 1 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 11.1 --- enter write_ns --- LDA+U parameters: U( 2) = 4.00000000 alpha( 2) = 0.00000000 atom 5 Tr[ns(na)] = 5.81234 eigenvalues: 0.510 0.563 0.578 0.617 0.639 eigenvectors: 0.103 0.518 0.286 0.009 0.084 0.000 0.071 0.071 0.666 0.192 0.264 0.098 0.091 0.123 0.424 0.625 0.023 0.004 0.051 0.297 0.008 0.290 0.547 0.151 0.003 occupations: 0.568 0.008 0.005 0.026 -0.008 0.008 0.615 0.005 0.008 0.016 0.005 0.005 0.589 0.053 -0.004 0.026 0.008 0.053 0.555 0.002 -0.008 0.016 -0.004 0.002 0.579 atom 6 Tr[ns(na)] = 5.87405 eigenvalues: 0.526 0.568 0.577 0.621 0.646 eigenvectors: 0.181 0.018 0.647 0.004 0.149 0.001 0.012 0.046 0.891 0.050 0.180 0.007 0.266 0.080 0.467 0.638 0.001 0.022 0.007 0.332 0.000 0.962 0.018 0.018 0.001 occupations: 0.578 -0.008 -0.008 0.032 0.002 -0.008 0.620 -0.002 -0.006 -0.007 -0.008 -0.002 0.603 -0.045 0.001 0.032 -0.006 -0.045 0.568 0.001 0.002 -0.007 0.001 0.001 0.569 N of occupied +U levels = 11.6863968 --- exit write_ns --- total cpu time spent up to now is 1805.2 secs total energy = -408.02482171 Ry Harris-Foulkes estimate = -410.88802390 Ry estimated scf accuracy < 4.94619382 Ry iteration # 2 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.51E-03, avg # of iterations = 4.5 total cpu time spent up to now is 2376.9 secs total energy = -408.86030814 Ry Harris-Foulkes estimate = -412.12546014 Ry estimated scf accuracy < 13.35976706 Ry iteration # 3 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.51E-03, avg # of iterations = 3.2 total cpu time spent up to now is 2779.2 secs total energy = -410.69105383 Ry Harris-Foulkes estimate = -410.92937739 Ry estimated scf accuracy < 3.99876521 Ry iteration # 4 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3155.3 secs total energy = -410.62971279 Ry Harris-Foulkes estimate = -411.21169122 Ry estimated scf accuracy < 16.99407115 Ry iteration # 5 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3531.3 secs total energy = -410.96066727 Ry Harris-Foulkes estimate = -410.99228136 Ry estimated scf accuracy < 2.48094892 Ry iteration # 6 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.26E-03, avg # of iterations = 3.0 total cpu time spent up to now is 3907.4 secs total energy = -411.02848717 Ry Harris-Foulkes estimate = -411.02399149 Ry estimated scf accuracy < 0.12680922 Ry iteration # 7 ecut= 30.00 Ry beta=0.40 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.67E-04, avg # of iterations = 4.0 total cpu time spent up to now is 4419.5 secs total energy = -411.04338219 Ry Harris-Foulkes estimate = -411.04755483 Ry estimated scf accuracy < 0.13125939 Ry iteration # 8 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 4800.7 secs total energy = -411.01433268 Ry Harris-Foulkes estimate = -411.04694351 Ry estimated scf accuracy < 0.13243369 Ry iteration # 9 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5179.8 secs total energy = -411.06009625 Ry Harris-Foulkes estimate = -411.03418281 Ry estimated scf accuracy < 0.17620602 Ry iteration # 10 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.67E-04, avg # of iterations = 3.2 total cpu time spent up to now is 5584.1 secs total energy = -411.09772978 Ry Harris-Foulkes estimate = -411.07490789 Ry estimated scf accuracy < 0.27036211 Ry iteration # 11 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 5959.7 secs total energy = -411.05400338 Ry Harris-Foulkes estimate = -411.10428612 Ry estimated scf accuracy < 0.23006314 Ry iteration # 12 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.67E-04, avg # of iterations = 3.0 total cpu time spent up to now is 6335.9 secs total energy = -411.05369424 Ry Harris-Foulkes estimate = -411.06731711 Ry estimated scf accuracy < 0.07942314 Ry iteration # 13 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.05E-04, avg # of iterations = 3.1 total cpu time spent up to now is 6726.5 secs total energy = -411.05227202 Ry Harris-Foulkes estimate = -411.06186228 Ry estimated scf accuracy < 0.03334754 Ry iteration # 14 ecut= 30.00 Ry beta=0.40 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 = 4.39E-05, avg # of iterations = 4.9 total cpu time spent up to now is 7350.4 secs total energy = -411.06840524 Ry Harris-Foulkes estimate = -411.07400664 Ry estimated scf accuracy < 0.08044254 Ry iteration # 15 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 7727.6 secs total energy = -411.05780944 Ry Harris-Foulkes estimate = -411.07196666 Ry estimated scf accuracy < 0.13849228 Ry iteration # 16 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 8104.3 secs total energy = -411.05844690 Ry Harris-Foulkes estimate = -411.06378526 Ry estimated scf accuracy < 0.10185072 Ry iteration # 17 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.39E-05, avg # of iterations = 3.6 total cpu time spent up to now is 8558.2 secs total energy = -411.06262277 Ry Harris-Foulkes estimate = -411.06460361 Ry estimated scf accuracy < 0.07836130 Ry iteration # 18 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.39E-05, avg # of iterations = 3.0 total cpu time spent up to now is 8934.5 secs total energy = -411.06245401 Ry Harris-Foulkes estimate = -411.06375791 Ry estimated scf accuracy < 0.01843293 Ry iteration # 19 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.43E-05, avg # of iterations = 3.0 total cpu time spent up to now is 9310.2 secs total energy = -411.06365754 Ry Harris-Foulkes estimate = -411.06353291 Ry estimated scf accuracy < 0.00201714 Ry iteration # 20 ecut= 30.00 Ry beta=0.40 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: 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 ethr = 2.65E-06, avg # of iterations = 4.0 total cpu time spent up to now is 9819.5 secs total energy = -411.06413213 Ry Harris-Foulkes estimate = -411.06402382 Ry estimated scf accuracy < 0.00254241 Ry iteration # 21 ecut= 30.00 Ry beta=0.40 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 2.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 10202.2 secs total energy = -411.06518234 Ry Harris-Foulkes estimate = -411.06419700 Ry estimated scf accuracy < 0.00267026 Ry iteration # 22 ecut= 30.00 Ry beta=0.40 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 2.65E-06, avg # of iterations = 3.9 total cpu time spent up to now is 10693.6 secs total energy = -411.06733294 Ry Harris-Foulkes estimate = -411.06614184 Ry estimated scf accuracy < 0.01052594 Ry iteration # 23 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 11072.2 secs total energy = -411.06569221 Ry Harris-Foulkes estimate = -411.06752182 Ry estimated scf accuracy < 0.01404857 Ry iteration # 24 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 11448.8 secs total energy = -411.06321305 Ry Harris-Foulkes estimate = -411.06593077 Ry estimated scf accuracy < 0.01033245 Ry iteration # 25 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.8 total cpu time spent up to now is 11930.3 secs total energy = -411.06544058 Ry Harris-Foulkes estimate = -411.06522117 Ry estimated scf accuracy < 0.00990646 Ry iteration # 26 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.2 total cpu time spent up to now is 12329.2 secs total energy = -411.06673243 Ry Harris-Foulkes estimate = -411.06652637 Ry estimated scf accuracy < 0.00337790 Ry iteration # 27 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 12708.2 secs total energy = -411.06685242 Ry Harris-Foulkes estimate = -411.06694259 Ry estimated scf accuracy < 0.00229930 Ry iteration # 28 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.65E-06, avg # of iterations = 3.0 total cpu time spent up to now is 13084.6 secs total energy = -411.06712968 Ry Harris-Foulkes estimate = -411.06692764 Ry estimated scf accuracy < 0.00148504 Ry iteration # 29 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.5 total cpu time spent up to now is 13531.7 secs total energy = -411.06724495 Ry Harris-Foulkes estimate = -411.06777296 Ry estimated scf accuracy < 0.00228734 Ry iteration # 30 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.5 total cpu time spent up to now is 13973.2 secs total energy = -411.06727596 Ry Harris-Foulkes estimate = -411.06755825 Ry estimated scf accuracy < 0.00176768 Ry iteration # 31 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14349.5 secs total energy = -411.06679411 Ry Harris-Foulkes estimate = -411.06736366 Ry estimated scf accuracy < 0.00207090 Ry iteration # 32 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 14725.3 secs total energy = -411.06712119 Ry Harris-Foulkes estimate = -411.06704076 Ry estimated scf accuracy < 0.00284103 Ry iteration # 33 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 15103.5 secs total energy = -411.06713897 Ry Harris-Foulkes estimate = -411.06713973 Ry estimated scf accuracy < 0.00251623 Ry iteration # 34 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.8 total cpu time spent up to now is 15591.0 secs total energy = -411.06804342 Ry Harris-Foulkes estimate = -411.06795068 Ry estimated scf accuracy < 0.00617189 Ry iteration # 35 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.1 total cpu time spent up to now is 15977.1 secs total energy = -411.06787598 Ry Harris-Foulkes estimate = -411.06840486 Ry estimated scf accuracy < 0.00577850 Ry iteration # 36 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 16355.8 secs total energy = -411.06769727 Ry Harris-Foulkes estimate = -411.06830635 Ry estimated scf accuracy < 0.01550609 Ry iteration # 37 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.1 total cpu time spent up to now is 16749.4 secs total energy = -411.06817487 Ry Harris-Foulkes estimate = -411.06792990 Ry estimated scf accuracy < 0.00158216 Ry iteration # 38 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.95E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17134.3 secs total energy = -411.06835571 Ry Harris-Foulkes estimate = -411.06835407 Ry estimated scf accuracy < 0.00116424 Ry iteration # 39 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.53E-06, avg # of iterations = 3.0 total cpu time spent up to now is 17522.2 secs total energy = -411.06865424 Ry Harris-Foulkes estimate = -411.06864322 Ry estimated scf accuracy < 0.00069615 Ry iteration # 40 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 17903.6 secs total energy = -411.06871261 Ry Harris-Foulkes estimate = -411.06877967 Ry estimated scf accuracy < 0.00094259 Ry iteration # 41 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18284.1 secs total energy = -411.06876943 Ry Harris-Foulkes estimate = -411.06873374 Ry estimated scf accuracy < 0.00072539 Ry iteration # 42 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.16E-07, avg # of iterations = 3.0 total cpu time spent up to now is 18665.6 secs total energy = -411.06901267 Ry Harris-Foulkes estimate = -411.06894146 Ry estimated scf accuracy < 0.00039406 Ry iteration # 43 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19045.5 secs total energy = -411.06903908 Ry Harris-Foulkes estimate = -411.06905224 Ry estimated scf accuracy < 0.00082822 Ry iteration # 44 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.18E-07, avg # of iterations = 3.1 total cpu time spent up to now is 19437.2 secs total energy = -411.06915425 Ry Harris-Foulkes estimate = -411.06913529 Ry estimated scf accuracy < 0.00042441 Ry iteration # 45 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 5.18E-07, avg # of iterations = 3.0 total cpu time spent up to now is 19817.5 secs total energy = -411.06911687 Ry Harris-Foulkes estimate = -411.06916929 Ry estimated scf accuracy < 0.00035894 Ry iteration # 46 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20198.6 secs total energy = -411.06911873 Ry Harris-Foulkes estimate = -411.06914177 Ry estimated scf accuracy < 0.00096275 Ry iteration # 47 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20578.7 secs total energy = -411.06900243 Ry Harris-Foulkes estimate = -411.06914626 Ry estimated scf accuracy < 0.00047978 Ry iteration # 48 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.72E-07, avg # of iterations = 3.0 total cpu time spent up to now is 20958.7 secs total energy = -411.06899621 Ry Harris-Foulkes estimate = -411.06904359 Ry estimated scf accuracy < 0.00051350 Ry iteration # 49 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 21350.1 secs total energy = -411.06921839 Ry Harris-Foulkes estimate = -411.06926381 Ry estimated scf accuracy < 0.00069263 Ry iteration # 50 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.72E-07, avg # of iterations = 3.1 total cpu time spent up to now is 21756.0 secs total energy = -411.06934462 Ry Harris-Foulkes estimate = -411.06933799 Ry estimated scf accuracy < 0.00019833 Ry iteration # 51 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.61E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22144.7 secs total energy = -411.06929592 Ry Harris-Foulkes estimate = -411.06935672 Ry estimated scf accuracy < 0.00015780 Ry iteration # 52 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.08E-07, avg # of iterations = 3.2 total cpu time spent up to now is 22561.7 secs total energy = -411.06941358 Ry Harris-Foulkes estimate = -411.06941042 Ry estimated scf accuracy < 0.00019284 Ry iteration # 53 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.08E-07, avg # of iterations = 3.0 total cpu time spent up to now is 22966.7 secs total energy = -411.06940741 Ry Harris-Foulkes estimate = -411.06941700 Ry estimated scf accuracy < 0.00009883 Ry iteration # 54 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.30E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23357.9 secs total energy = -411.06941297 Ry Harris-Foulkes estimate = -411.06941502 Ry estimated scf accuracy < 0.00009566 Ry iteration # 55 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 23746.9 secs total energy = -411.06940327 Ry Harris-Foulkes estimate = -411.06941748 Ry estimated scf accuracy < 0.00016448 Ry iteration # 56 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.26E-07, avg # of iterations = 3.0 total cpu time spent up to now is 24148.1 secs total energy = -411.06940117 Ry Harris-Foulkes estimate = -411.06941882 Ry estimated scf accuracy < 0.00004924 Ry iteration # 57 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24533.2 secs total energy = -411.06941635 Ry Harris-Foulkes estimate = -411.06941781 Ry estimated scf accuracy < 0.00012978 Ry iteration # 58 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 24913.2 secs total energy = -411.06941556 Ry Harris-Foulkes estimate = -411.06942065 Ry estimated scf accuracy < 0.00025660 Ry iteration # 59 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 25299.3 secs total energy = -411.06942293 Ry Harris-Foulkes estimate = -411.06942611 Ry estimated scf accuracy < 0.00008519 Ry iteration # 60 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 6.48E-08, avg # of iterations = 3.0 total cpu time spent up to now is 25680.3 secs total energy = -411.06942213 Ry Harris-Foulkes estimate = -411.06942919 Ry estimated scf accuracy < 0.00001826 Ry iteration # 61 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26072.2 secs total energy = -411.06942218 Ry Harris-Foulkes estimate = -411.06942719 Ry estimated scf accuracy < 0.00005011 Ry iteration # 62 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.40E-08, avg # of iterations = 3.1 total cpu time spent up to now is 26458.9 secs total energy = -411.06942984 Ry Harris-Foulkes estimate = -411.06943184 Ry estimated scf accuracy < 0.00001420 Ry iteration # 63 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 26840.5 secs total energy = -411.06942503 Ry Harris-Foulkes estimate = -411.06943176 Ry estimated scf accuracy < 0.00001825 Ry iteration # 64 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.87E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27219.9 secs total energy = -411.06942904 Ry Harris-Foulkes estimate = -411.06942908 Ry estimated scf accuracy < 0.00001196 Ry iteration # 65 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.57E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27600.5 secs total energy = -411.06942980 Ry Harris-Foulkes estimate = -411.06942951 Ry estimated scf accuracy < 0.00001178 Ry iteration # 66 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.55E-08, avg # of iterations = 3.0 total cpu time spent up to now is 27980.3 secs total energy = -411.06943018 Ry Harris-Foulkes estimate = -411.06943038 Ry estimated scf accuracy < 0.00000285 Ry iteration # 67 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.75E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28359.7 secs total energy = -411.06942999 Ry Harris-Foulkes estimate = -411.06943041 Ry estimated scf accuracy < 0.00000263 Ry iteration # 68 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 28741.7 secs total energy = -411.06942988 Ry Harris-Foulkes estimate = -411.06943015 Ry estimated scf accuracy < 0.00000271 Ry iteration # 69 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29121.4 secs total energy = -411.06943004 Ry Harris-Foulkes estimate = -411.06943009 Ry estimated scf accuracy < 0.00000308 Ry iteration # 70 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.46E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29519.3 secs total energy = -411.06943100 Ry Harris-Foulkes estimate = -411.06943069 Ry estimated scf accuracy < 0.00000257 Ry iteration # 71 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 29899.8 secs total energy = -411.06942957 Ry Harris-Foulkes estimate = -411.06943134 Ry estimated scf accuracy < 0.00000343 Ry iteration # 72 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.38E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30281.3 secs total energy = -411.06943010 Ry Harris-Foulkes estimate = -411.06943029 Ry estimated scf accuracy < 0.00000201 Ry iteration # 73 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 30666.1 secs total energy = -411.06943008 Ry Harris-Foulkes estimate = -411.06943017 Ry estimated scf accuracy < 0.00000255 Ry iteration # 74 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31047.4 secs total energy = -411.06942999 Ry Harris-Foulkes estimate = -411.06943010 Ry estimated scf accuracy < 0.00000204 Ry iteration # 75 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 2.64E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31429.4 secs total energy = -411.06943044 Ry Harris-Foulkes estimate = -411.06943010 Ry estimated scf accuracy < 0.00000135 Ry iteration # 76 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 31814.2 secs total energy = -411.06943108 Ry Harris-Foulkes estimate = -411.06943133 Ry estimated scf accuracy < 0.00000829 Ry iteration # 77 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32207.1 secs total energy = -411.06943129 Ry Harris-Foulkes estimate = -411.06943146 Ry estimated scf accuracy < 0.00000614 Ry iteration # 78 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.78E-09, avg # of iterations = 3.0 total cpu time spent up to now is 32595.4 secs total energy = -411.06943164 Ry Harris-Foulkes estimate = -411.06943153 Ry estimated scf accuracy < 0.00000072 Ry iteration # 79 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.43E-10, avg # of iterations = 3.0 total cpu time spent up to now is 32980.8 secs total energy = -411.06943166 Ry Harris-Foulkes estimate = -411.06943172 Ry estimated scf accuracy < 0.00000070 Ry iteration # 80 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33368.4 secs total energy = -411.06943170 Ry Harris-Foulkes estimate = -411.06943168 Ry estimated scf accuracy < 0.00000074 Ry iteration # 81 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 9.25E-10, avg # of iterations = 3.0 total cpu time spent up to now is 33752.9 secs total energy = -411.06943184 Ry Harris-Foulkes estimate = -411.06943184 Ry estimated scf accuracy < 0.00000060 Ry iteration # 82 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34139.9 secs total energy = -411.06943184 Ry Harris-Foulkes estimate = -411.06943185 Ry estimated scf accuracy < 0.00000062 Ry iteration # 83 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34524.7 secs total energy = -411.06943186 Ry Harris-Foulkes estimate = -411.06943185 Ry estimated scf accuracy < 0.00000082 Ry iteration # 84 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 34913.2 secs total energy = -411.06943177 Ry Harris-Foulkes estimate = -411.06943187 Ry estimated scf accuracy < 0.00000064 Ry iteration # 85 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35300.5 secs total energy = -411.06943189 Ry Harris-Foulkes estimate = -411.06943179 Ry estimated scf accuracy < 0.00000065 Ry iteration # 86 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 35686.4 secs total energy = -411.06943196 Ry Harris-Foulkes estimate = -411.06943197 Ry estimated scf accuracy < 0.00000070 Ry iteration # 87 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36075.3 secs total energy = -411.06943202 Ry Harris-Foulkes estimate = -411.06943200 Ry estimated scf accuracy < 0.00000199 Ry iteration # 88 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36460.2 secs total energy = -411.06943200 Ry Harris-Foulkes estimate = -411.06943208 Ry estimated scf accuracy < 0.00000073 Ry iteration # 89 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 36846.9 secs total energy = -411.06943202 Ry Harris-Foulkes estimate = -411.06943205 Ry estimated scf accuracy < 0.00000063 Ry iteration # 90 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37234.9 secs total energy = -411.06943182 Ry Harris-Foulkes estimate = -411.06943211 Ry estimated scf accuracy < 0.00000064 Ry iteration # 91 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 37628.6 secs total energy = -411.06943229 Ry Harris-Foulkes estimate = -411.06943225 Ry estimated scf accuracy < 0.00000078 Ry iteration # 92 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38012.7 secs total energy = -411.06943232 Ry Harris-Foulkes estimate = -411.06943232 Ry estimated scf accuracy < 0.00000080 Ry iteration # 93 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 7.94E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38397.3 secs total energy = -411.06943233 Ry Harris-Foulkes estimate = -411.06943234 Ry estimated scf accuracy < 0.00000034 Ry iteration # 94 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 38786.2 secs total energy = -411.06943217 Ry Harris-Foulkes estimate = -411.06943235 Ry estimated scf accuracy < 0.00000038 Ry iteration # 95 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 4.42E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39177.3 secs total energy = -411.06943238 Ry Harris-Foulkes estimate = -411.06943239 Ry estimated scf accuracy < 0.00000028 Ry iteration # 96 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 3.63E-10, avg # of iterations = 3.0 total cpu time spent up to now is 39568.1 secs total energy = -411.06943237 Ry Harris-Foulkes estimate = -411.06943239 Ry estimated scf accuracy < 0.00000010 Ry iteration # 97 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.37E-10, avg # of iterations = 3.1 total cpu time spent up to now is 39972.4 secs total energy = -411.06943239 Ry Harris-Foulkes estimate = -411.06943240 Ry estimated scf accuracy < 0.00000010 Ry iteration # 98 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40363.8 secs total energy = -411.06943242 Ry Harris-Foulkes estimate = -411.06943242 Ry estimated scf accuracy < 0.00000018 Ry iteration # 99 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 40756.5 secs total energy = -411.06943243 Ry Harris-Foulkes estimate = -411.06943243 Ry estimated scf accuracy < 0.00000031 Ry iteration #100 ecut= 30.00 Ry beta=0.40 CG style diagonalization ethr = 1.34E-10, avg # of iterations = 3.0 total cpu time spent up to now is 41145.2 secs total energy = -411.06943243 Ry Harris-Foulkes estimate = -411.06943244 Ry estimated scf accuracy < 0.00000018 Ry End of self-consistent calculation convergence NOT achieved after 100 iterations: stopping Writing output data file files_pmn211.save init_run : 136.50s CPU 302.51s WALL ( 1 calls) electrons : 39204.06s CPU 40841.19s WALL ( 1 calls) Called by init_run: wfcinit : 103.98s CPU 269.75s WALL ( 1 calls) potinit : 5.46s CPU 5.48s WALL ( 1 calls) Called by electrons: c_bands : 35331.26s CPU 36574.56s WALL ( 100 calls) sum_band : 3684.58s CPU 4057.85s WALL ( 100 calls) v_of_rho : 18.34s CPU 19.94s WALL ( 101 calls) newd : 165.67s CPU 178.84s WALL ( 101 calls) mix_rho : 2.92s CPU 3.64s WALL ( 100 calls) Called by c_bands: init_us_2 : 250.59s CPU 266.02s WALL ( 37976 calls) ccgdiagg : 28145.49s CPU 28737.60s WALL ( 18800 calls) wfcrot : 7131.76s CPU 7460.50s WALL ( 18800 calls) Called by *cgdiagg: h_psi : 24959.76s CPU 25772.43s WALL ( 1927352 calls) s_psi : 5509.76s CPU 5549.93s WALL ( 3836092 calls) cdiaghg : 21.37s CPU 21.99s WALL ( 18800 calls) Called by h_psi: add_vuspsi : 3432.71s CPU 3468.34s WALL ( 1927352 calls) vhpsi : 1916.20s CPU 1974.20s WALL ( 1927352 calls) General routines calbec : 9766.98s CPU 9856.90s WALL ( 5801044 calls) fft : 10.24s CPU 11.51s WALL ( 1614 calls) ffts : 0.62s CPU 0.68s WALL ( 201 calls) fftw : 15349.42s CPU 15989.86s WALL ( 6411504 calls) interpolate : 2.10s CPU 2.63s WALL ( 201 calls) davcio : 1.57s CPU 728.90s WALL ( 113552 calls) Parallel routines fft_scatter : 836.50s CPU 1000.74s WALL ( 6413319 calls) Hubbard U routines new_ns : 388.66s CPU 636.42s WALL ( 100 calls) vhpsi : 1916.20s CPU 1974.20s WALL ( 1927352 calls) PWSCF : 10h55m CPU 11h25m WALL This run was terminated on: 22:37:39 30Jan2014 =------------------------------------------------------------------------------= JOB DONE. =------------------------------------------------------------------------------=