Program PWSCF v.5.0.2 (svn rev. 9392) starts on 11Mar2014 at 7:21:53 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 1597 1597 465 47833 47833 7441 Title: pmn21 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 = 100.00 number of Kohn-Sham states= 60 kinetic-energy cutoff = 35.0000 Ry charge density cutoff = 140.0000 Ry convergence threshold = 1.0E-06 mixing beta = 0.7000 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)= 11.946660 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-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) = ( 0.2498000 0.3307000 0.8023000 ) 2 Li tau( 2) = ( 0.2501000 0.6693000 0.3023000 ) 3 Li tau( 3) = ( 0.7498000 0.6693000 0.3023000 ) 4 Li tau( 4) = ( 0.7501000 0.3307000 0.8023000 ) 5 Fe tau( 5) = ( 0.5000000 0.8261000 0.7960000 ) 6 Fe tau( 6) = ( 0.0000000 0.1738000 0.2960000 ) 7 Si tau( 7) = ( 0.0000000 0.8297000 0.8112000 ) 8 Si tau( 8) = ( 0.5000000 0.1702000 0.3112000 ) 9 O tau( 9) = ( 0.2145000 0.6849000 0.7013000 ) 10 O tau( 10) = ( 0.2854000 0.3150000 0.2013000 ) 11 O tau( 11) = ( 0.7145000 0.3150000 0.2013000 ) 12 O tau( 12) = ( 0.7854000 0.6849000 0.7013000 ) 13 O tau( 13) = ( 0.0000000 0.1231000 0.7118000 ) 14 O tau( 14) = ( 0.5000000 0.8768000 0.2118000 ) 15 O tau( 15) = ( 0.5000000 0.1794000 0.6417000 ) 16 O tau( 16) = ( 0.0000000 0.8205000 0.1417000 ) number of k points= 112 Marzari-Vanderbilt smearing, width (Ry)= 0.0150 Number of k-points >= 100: set verbosity='high' to print them. Dense grid: 47833 G-vectors FFT dimensions: ( 45, 45, 45) Largest allocated arrays est. size (Mb) dimensions Kohn-Sham Wavefunctions 5.52 Mb ( 6031, 60) Atomic wavefunctions 6.81 Mb ( 6031, 74) NL pseudopotentials 13.62 Mb ( 6031, 148) Each V/rho on FFT grid 1.39 Mb ( 91125) Each G-vector array 0.36 Mb ( 47833) G-vector shells 0.36 Mb ( 47833) Largest temporary arrays est. size (Mb) dimensions Each subspace H/S matrix 0.05 Mb ( 60, 60) Each matrix 0.14 Mb ( 148, 60) Arrays for rho mixing 11.12 Mb ( 91125, 8) Check: negative/imaginary core charge= -0.001534 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 89.3 secs Self-consistent Calculation iteration # 1 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 2.3 --- 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)] = 2.67928 eigenvalues: 0.097 0.103 0.226 0.364 0.550 eigenvectors: 0.010 0.000 0.720 0.000 0.270 0.000 0.393 0.000 0.607 0.000 0.482 0.000 0.187 0.000 0.331 0.508 0.000 0.093 0.000 0.399 0.000 0.607 0.000 0.393 0.000 occupations: 0.312 -0.000 0.088 0.116 -0.001 -0.000 0.261 0.001 0.001 0.127 0.088 0.001 0.271 0.182 0.001 0.116 0.001 0.182 0.290 0.000 -0.001 0.127 0.001 0.000 0.205 atom 6 Tr[ns(na)] = 9.77554 eigenvalues: 0.880 0.983 0.999 1.005 1.021 eigenvectors: 0.000 0.309 0.354 0.000 0.337 0.349 0.000 0.000 0.651 0.000 0.000 0.004 0.442 0.000 0.554 0.000 0.686 0.204 0.000 0.110 0.651 0.000 0.000 0.349 0.000 occupations: 1.001 0.000 0.010 0.012 0.000 0.000 0.962 -0.000 -0.000 -0.060 0.010 -0.000 1.011 0.005 -0.000 0.012 -0.000 0.005 0.990 -0.000 0.000 -0.060 -0.000 -0.000 0.924 N of occupied +U levels = 12.4548191 --- exit write_ns --- negative rho (up, down): 0.120E-03 0.000E+00 total cpu time spent up to now is 245.6 secs total energy = -1127.63781615 Ry Harris-Foulkes estimate = -1146.15095014 Ry estimated scf accuracy < 21.80408164 Ry iteration # 2 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.4 total cpu time spent up to now is 563.1 secs total energy = -1136.99718201 Ry Harris-Foulkes estimate = -1198.71936046 Ry estimated scf accuracy < 216.03190123 Ry iteration # 3 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 5.1 total cpu time spent up to now is 862.3 secs total energy = -1148.03657244 Ry Harris-Foulkes estimate = -1152.68837260 Ry estimated scf accuracy < 58.06265007 Ry iteration # 4 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.4 total cpu time spent up to now is 1058.1 secs total energy = -1151.46844307 Ry Harris-Foulkes estimate = -1148.92085425 Ry estimated scf accuracy < 46.92681857 Ry iteration # 5 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.123E-04 0.000E+00 total cpu time spent up to now is 1230.0 secs total energy = -1138.98402375 Ry Harris-Foulkes estimate = -1151.68557309 Ry estimated scf accuracy < 54.73999561 Ry iteration # 6 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 4.1 negative rho (up, down): 0.952E-05 0.000E+00 total cpu time spent up to now is 1471.6 secs total energy = -1145.57009890 Ry Harris-Foulkes estimate = -1147.85041200 Ry estimated scf accuracy < 22.40421301 Ry iteration # 7 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.1 negative rho (up, down): 0.228E-04 0.000E+00 total cpu time spent up to now is 1650.4 secs total energy = -1144.20684447 Ry Harris-Foulkes estimate = -1146.12341108 Ry estimated scf accuracy < 15.38329864 Ry iteration # 8 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.216E-04 0.000E+00 total cpu time spent up to now is 1828.3 secs total energy = -1145.62982648 Ry Harris-Foulkes estimate = -1145.68640449 Ry estimated scf accuracy < 17.59939480 Ry iteration # 9 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.914E-04 0.000E+00 total cpu time spent up to now is 2002.9 secs total energy = -1145.07247797 Ry Harris-Foulkes estimate = -1145.73812805 Ry estimated scf accuracy < 17.74093539 Ry iteration # 10 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.00E-02, avg # of iterations = 3.0 negative rho (up, down): 0.145E-02 0.000E+00 total cpu time spent up to now is 2177.7 secs total energy = -1145.49132464 Ry Harris-Foulkes estimate = -1145.36818137 Ry estimated scf accuracy < 1.26330233 Ry iteration # 11 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-03, avg # of iterations = 3.2 negative rho (up, down): 0.343E-03 0.000E+00 total cpu time spent up to now is 2366.8 secs total energy = -1144.17706915 Ry Harris-Foulkes estimate = -1145.87722068 Ry estimated scf accuracy < 16.77525076 Ry iteration # 12 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-03, avg # of iterations = 3.4 negative rho (up, down): 0.677E-03 0.000E+00 total cpu time spent up to now is 2563.3 secs total energy = -1145.47926266 Ry Harris-Foulkes estimate = -1146.33037858 Ry estimated scf accuracy < 24.39937229 Ry iteration # 13 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-03, avg # of iterations = 3.0 negative rho (up, down): 0.716E-03 0.000E+00 total cpu time spent up to now is 2738.7 secs total energy = -1145.63733109 Ry Harris-Foulkes estimate = -1145.62255533 Ry estimated scf accuracy < 6.39635170 Ry iteration # 14 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-03, avg # of iterations = 3.0 negative rho (up, down): 0.109E-02 0.000E+00 total cpu time spent up to now is 2913.6 secs total energy = -1145.50836126 Ry Harris-Foulkes estimate = -1145.64421501 Ry estimated scf accuracy < 6.51644967 Ry iteration # 15 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.26E-03, avg # of iterations = 3.0 negative rho (up, down): 0.105E-02 0.000E+00 total cpu time spent up to now is 3088.5 secs total energy = -1145.58760191 Ry Harris-Foulkes estimate = -1145.58291693 Ry estimated scf accuracy < 0.71284630 Ry iteration # 16 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 7.13E-04, avg # of iterations = 3.0 negative rho (up, down): 0.121E-02 0.000E+00 total cpu time spent up to now is 3262.1 secs total energy = -1145.63459057 Ry Harris-Foulkes estimate = -1145.59365503 Ry estimated scf accuracy < 0.62227524 Ry iteration # 17 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 6.22E-04, avg # of iterations = 3.0 negative rho (up, down): 0.130E-02 0.000E+00 total cpu time spent up to now is 3435.0 secs total energy = -1145.59116266 Ry Harris-Foulkes estimate = -1145.65391433 Ry estimated scf accuracy < 0.71166849 Ry iteration # 18 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 6.22E-04, avg # of iterations = 3.0 negative rho (up, down): 0.126E-02 0.000E+00 total cpu time spent up to now is 3609.8 secs total energy = -1145.63416978 Ry Harris-Foulkes estimate = -1145.63352310 Ry estimated scf accuracy < 0.49180452 Ry iteration # 19 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.92E-04, avg # of iterations = 3.0 negative rho (up, down): 0.118E-02 0.000E+00 total cpu time spent up to now is 3785.3 secs total energy = -1145.62147364 Ry Harris-Foulkes estimate = -1145.63642653 Ry estimated scf accuracy < 0.49041523 Ry iteration # 20 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.90E-04, avg # of iterations = 3.0 negative rho (up, down): 0.150E-01 0.000E+00 total cpu time spent up to now is 3962.5 secs total energy = -1145.77618725 Ry Harris-Foulkes estimate = -1145.62938532 Ry estimated scf accuracy < 0.51195459 Ry iteration # 21 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.90E-04, avg # of iterations = 3.1 negative rho (up, down): 0.152E-01 0.000E+00 total cpu time spent up to now is 4146.2 secs total energy = -1145.82346301 Ry Harris-Foulkes estimate = -1145.92264930 Ry estimated scf accuracy < 0.41665636 Ry iteration # 22 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.17E-04, avg # of iterations = 3.4 negative rho (up, down): 0.157E-01 0.000E+00 total cpu time spent up to now is 4346.0 secs total energy = -1145.86531911 Ry Harris-Foulkes estimate = -1145.91543879 Ry estimated scf accuracy < 0.35407498 Ry iteration # 23 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.54E-04, avg # of iterations = 3.1 negative rho (up, down): 0.147E-01 0.000E+00 total cpu time spent up to now is 4527.0 secs total energy = -1145.84469112 Ry Harris-Foulkes estimate = -1145.89593555 Ry estimated scf accuracy < 0.40838310 Ry iteration # 24 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.54E-04, avg # of iterations = 3.0 negative rho (up, down): 0.214E-01 0.000E+00 total cpu time spent up to now is 4699.7 secs total energy = -1145.88172991 Ry Harris-Foulkes estimate = -1145.87351256 Ry estimated scf accuracy < 0.14150520 Ry iteration # 25 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.42E-04, avg # of iterations = 3.1 negative rho (up, down): 0.227E-01 0.000E+00 total cpu time spent up to now is 4879.5 secs total energy = -1145.86327287 Ry Harris-Foulkes estimate = -1145.89661922 Ry estimated scf accuracy < 0.13966198 Ry iteration # 26 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.40E-04, avg # of iterations = 3.2 negative rho (up, down): 0.272E-01 0.000E+00 total cpu time spent up to now is 5062.9 secs total energy = -1145.85690254 Ry Harris-Foulkes estimate = -1145.88939868 Ry estimated scf accuracy < 0.12196338 Ry iteration # 27 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.22E-04, avg # of iterations = 3.0 negative rho (up, down): 0.249E-01 0.000E+00 total cpu time spent up to now is 5241.5 secs total energy = -1145.86881732 Ry Harris-Foulkes estimate = -1145.88177403 Ry estimated scf accuracy < 0.11091933 Ry iteration # 28 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.11E-04, avg # of iterations = 3.4 negative rho (up, down): 0.283E-01 0.000E+00 total cpu time spent up to now is 5439.8 secs total energy = -1145.90921498 Ry Harris-Foulkes estimate = -1145.91019876 Ry estimated scf accuracy < 0.07478150 Ry iteration # 29 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 7.48E-05, avg # of iterations = 3.3 negative rho (up, down): 0.367E-01 0.000E+00 total cpu time spent up to now is 5632.4 secs total energy = -1145.93053447 Ry Harris-Foulkes estimate = -1145.92004013 Ry estimated scf accuracy < 0.05894704 Ry iteration # 30 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 5.89E-05, avg # of iterations = 3.4 negative rho (up, down): 0.401E-01 0.000E+00 total cpu time spent up to now is 5833.5 secs total energy = -1145.93982549 Ry Harris-Foulkes estimate = -1145.94395409 Ry estimated scf accuracy < 0.04347100 Ry iteration # 31 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 4.35E-05, avg # of iterations = 3.5 negative rho (up, down): 0.411E-01 0.000E+00 total cpu time spent up to now is 6036.1 secs total energy = -1145.95246204 Ry Harris-Foulkes estimate = -1145.96563923 Ry estimated scf accuracy < 0.05492030 Ry iteration # 32 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.35E-05, avg # of iterations = 3.3 negative rho (up, down): 0.392E-01 0.000E+00 total cpu time spent up to now is 6228.6 secs total energy = -1145.95584096 Ry Harris-Foulkes estimate = -1145.96135714 Ry estimated scf accuracy < 0.01787180 Ry iteration # 33 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.79E-05, avg # of iterations = 3.5 negative rho (up, down): 0.399E-01 0.000E+00 total cpu time spent up to now is 6432.3 secs total energy = -1145.95780281 Ry Harris-Foulkes estimate = -1145.95988015 Ry estimated scf accuracy < 0.00964399 Ry iteration # 34 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 9.64E-06, avg # of iterations = 3.6 negative rho (up, down): 0.424E-01 0.000E+00 total cpu time spent up to now is 6636.7 secs total energy = -1145.95804318 Ry Harris-Foulkes estimate = -1145.96111048 Ry estimated scf accuracy < 0.01022747 Ry iteration # 35 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged ethr = 9.64E-06, avg # of iterations = 3.3 negative rho (up, down): 0.424E-01 0.000E+00 total cpu time spent up to now is 6827.3 secs total energy = -1145.96048160 Ry Harris-Foulkes estimate = -1145.96039319 Ry estimated scf accuracy < 0.00145272 Ry iteration # 36 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged c_bands: 1 eigenvalues not converged ethr = 1.45E-06, avg # of iterations = 3.7 negative rho (up, down): 0.424E-01 0.000E+00 total cpu time spent up to now is 7041.7 secs total energy = -1145.96130983 Ry Harris-Foulkes estimate = -1145.96101274 Ry estimated scf accuracy < 0.00070371 Ry iteration # 37 ecut= 35.00 Ry beta=0.70 CG style diagonalization c_bands: 1 eigenvalues not converged c_bands: 2 eigenvalues not converged ethr = 7.04E-07, avg # of iterations = 3.3 negative rho (up, down): 0.425E-01 0.000E+00 total cpu time spent up to now is 7231.0 secs total energy = -1145.96165309 Ry Harris-Foulkes estimate = -1145.96151873 Ry estimated scf accuracy < 0.00081975 Ry iteration # 38 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 7.04E-07, avg # of iterations = 3.0 negative rho (up, down): 0.431E-01 0.000E+00 total cpu time spent up to now is 7408.7 secs total energy = -1145.96202342 Ry Harris-Foulkes estimate = -1145.96189666 Ry estimated scf accuracy < 0.00052690 Ry iteration # 39 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 5.27E-07, avg # of iterations = 3.1 negative rho (up, down): 0.434E-01 0.000E+00 total cpu time spent up to now is 7588.2 secs total energy = -1145.96261022 Ry Harris-Foulkes estimate = -1145.96257230 Ry estimated scf accuracy < 0.00037381 Ry iteration # 40 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.74E-07, avg # of iterations = 3.3 negative rho (up, down): 0.439E-01 0.000E+00 total cpu time spent up to now is 7776.5 secs total energy = -1145.96325997 Ry Harris-Foulkes estimate = -1145.96339985 Ry estimated scf accuracy < 0.00032113 Ry iteration # 41 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.21E-07, avg # of iterations = 3.4 negative rho (up, down): 0.442E-01 0.000E+00 total cpu time spent up to now is 7973.1 secs total energy = -1145.96415480 Ry Harris-Foulkes estimate = -1145.96418070 Ry estimated scf accuracy < 0.00024491 Ry iteration # 42 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.45E-07, avg # of iterations = 3.4 negative rho (up, down): 0.444E-01 0.000E+00 total cpu time spent up to now is 8169.7 secs total energy = -1145.96459227 Ry Harris-Foulkes estimate = -1145.96461673 Ry estimated scf accuracy < 0.00022534 Ry iteration # 43 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.25E-07, avg # of iterations = 3.5 negative rho (up, down): 0.446E-01 0.000E+00 total cpu time spent up to now is 8367.2 secs total energy = -1145.96514180 Ry Harris-Foulkes estimate = -1145.96523661 Ry estimated scf accuracy < 0.00020282 Ry iteration # 44 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.03E-07, avg # of iterations = 3.4 negative rho (up, down): 0.445E-01 0.000E+00 total cpu time spent up to now is 8564.7 secs total energy = -1145.96503711 Ry Harris-Foulkes estimate = -1145.96535296 Ry estimated scf accuracy < 0.00023044 Ry iteration # 45 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.03E-07, avg # of iterations = 3.5 negative rho (up, down): 0.448E-01 0.000E+00 total cpu time spent up to now is 8771.4 secs total energy = -1145.96574354 Ry Harris-Foulkes estimate = -1145.96582411 Ry estimated scf accuracy < 0.00008134 Ry iteration # 46 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 8.13E-08, avg # of iterations = 3.5 negative rho (up, down): 0.450E-01 0.000E+00 total cpu time spent up to now is 8971.1 secs total energy = -1145.96584944 Ry Harris-Foulkes estimate = -1145.96600287 Ry estimated scf accuracy < 0.00007186 Ry iteration # 47 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 7.19E-08, avg # of iterations = 3.4 negative rho (up, down): 0.450E-01 0.000E+00 total cpu time spent up to now is 9170.7 secs total energy = -1145.96614341 Ry Harris-Foulkes estimate = -1145.96610543 Ry estimated scf accuracy < 0.00005480 Ry iteration # 48 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 5.48E-08, avg # of iterations = 3.2 negative rho (up, down): 0.450E-01 0.000E+00 total cpu time spent up to now is 9357.8 secs total energy = -1145.96605762 Ry Harris-Foulkes estimate = -1145.96616589 Ry estimated scf accuracy < 0.00009882 Ry iteration # 49 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 5.48E-08, avg # of iterations = 3.4 negative rho (up, down): 0.451E-01 0.000E+00 total cpu time spent up to now is 9557.5 secs total energy = -1145.96618079 Ry Harris-Foulkes estimate = -1145.96620800 Ry estimated scf accuracy < 0.00003245 Ry iteration # 50 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.24E-08, avg # of iterations = 3.3 negative rho (up, down): 0.452E-01 0.000E+00 total cpu time spent up to now is 9746.0 secs total energy = -1145.96630619 Ry Harris-Foulkes estimate = -1145.96628073 Ry estimated scf accuracy < 0.00002651 Ry iteration # 51 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.65E-08, avg # of iterations = 3.1 negative rho (up, down): 0.453E-01 0.000E+00 total cpu time spent up to now is 9926.5 secs total energy = -1145.96636208 Ry Harris-Foulkes estimate = -1145.96633201 Ry estimated scf accuracy < 0.00002483 Ry iteration # 52 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.48E-08, avg # of iterations = 3.3 negative rho (up, down): 0.452E-01 0.000E+00 total cpu time spent up to now is 10118.0 secs total energy = -1145.96642364 Ry Harris-Foulkes estimate = -1145.96642321 Ry estimated scf accuracy < 0.00002472 Ry iteration # 53 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.47E-08, avg # of iterations = 3.0 negative rho (up, down): 0.452E-01 0.000E+00 total cpu time spent up to now is 10294.7 secs total energy = -1145.96645599 Ry Harris-Foulkes estimate = -1145.96643296 Ry estimated scf accuracy < 0.00002210 Ry iteration # 54 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.21E-08, avg # of iterations = 3.0 negative rho (up, down): 0.453E-01 0.000E+00 total cpu time spent up to now is 10469.3 secs total energy = -1145.96647077 Ry Harris-Foulkes estimate = -1145.96646316 Ry estimated scf accuracy < 0.00002515 Ry iteration # 55 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.21E-08, avg # of iterations = 3.3 negative rho (up, down): 0.454E-01 0.000E+00 total cpu time spent up to now is 10656.2 secs total energy = -1145.96648938 Ry Harris-Foulkes estimate = -1145.96652221 Ry estimated scf accuracy < 0.00001959 Ry iteration # 56 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.96E-08, avg # of iterations = 3.5 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 10864.2 secs total energy = -1145.96541260 Ry Harris-Foulkes estimate = -1145.96661150 Ry estimated scf accuracy < 0.00001895 Ry iteration # 57 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.89E-08, avg # of iterations = 4.6 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 11130.6 secs total energy = -1145.96677419 Ry Harris-Foulkes estimate = -1145.96686486 Ry estimated scf accuracy < 0.00001643 Ry iteration # 58 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.64E-08, avg # of iterations = 3.7 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 11342.0 secs total energy = -1145.96683208 Ry Harris-Foulkes estimate = -1145.96689416 Ry estimated scf accuracy < 0.00001147 Ry iteration # 59 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.15E-08, avg # of iterations = 3.8 negative rho (up, down): 0.457E-01 0.000E+00 total cpu time spent up to now is 11560.7 secs total energy = -1145.96691962 Ry Harris-Foulkes estimate = -1145.96694623 Ry estimated scf accuracy < 0.00001230 Ry iteration # 60 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.15E-08, avg # of iterations = 3.4 negative rho (up, down): 0.459E-01 0.000E+00 total cpu time spent up to now is 11756.2 secs total energy = -1145.96657140 Ry Harris-Foulkes estimate = -1145.96693713 Ry estimated scf accuracy < 0.00001130 Ry iteration # 61 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.13E-08, avg # of iterations = 4.4 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 12008.7 secs total energy = -1145.96699204 Ry Harris-Foulkes estimate = -1145.96700134 Ry estimated scf accuracy < 0.00000730 Ry iteration # 62 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 7.30E-09, avg # of iterations = 3.4 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 12205.8 secs total energy = -1145.96699273 Ry Harris-Foulkes estimate = -1145.96700501 Ry estimated scf accuracy < 0.00000426 Ry iteration # 63 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 4.26E-09, avg # of iterations = 3.5 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 12407.6 secs total energy = -1145.96700013 Ry Harris-Foulkes estimate = -1145.96701870 Ry estimated scf accuracy < 0.00000387 Ry iteration # 64 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.87E-09, avg # of iterations = 3.6 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 12615.5 secs total energy = -1145.96702377 Ry Harris-Foulkes estimate = -1145.96703801 Ry estimated scf accuracy < 0.00000312 Ry iteration # 65 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.12E-09, avg # of iterations = 3.7 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 12826.5 secs total energy = -1145.96703148 Ry Harris-Foulkes estimate = -1145.96705477 Ry estimated scf accuracy < 0.00000304 Ry iteration # 66 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 3.04E-09, avg # of iterations = 3.7 negative rho (up, down): 0.458E-01 0.000E+00 total cpu time spent up to now is 13040.4 secs total energy = -1145.96706326 Ry Harris-Foulkes estimate = -1145.96706376 Ry estimated scf accuracy < 0.00000288 Ry iteration # 67 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.88E-09, avg # of iterations = 3.6 negative rho (up, down): 0.459E-01 0.000E+00 total cpu time spent up to now is 13245.6 secs total energy = -1145.96705220 Ry Harris-Foulkes estimate = -1145.96708087 Ry estimated scf accuracy < 0.00000297 Ry iteration # 68 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 2.88E-09, avg # of iterations = 3.8 negative rho (up, down): 0.459E-01 0.000E+00 total cpu time spent up to now is 13466.8 secs total energy = -1145.96706878 Ry Harris-Foulkes estimate = -1145.96708497 Ry estimated scf accuracy < 0.00000128 Ry iteration # 69 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.28E-09, avg # of iterations = 3.9 negative rho (up, down): 0.459E-01 0.000E+00 total cpu time spent up to now is 13693.5 secs total energy = -1145.96707940 Ry Harris-Foulkes estimate = -1145.96708631 Ry estimated scf accuracy < 0.00000117 Ry iteration # 70 ecut= 35.00 Ry beta=0.70 CG style diagonalization ethr = 1.17E-09, avg # of iterations = 3.6 negative rho (up, down): 0.459E-01 0.000E+00 total cpu time spent up to now is 13899.5 secs End of self-consistent calculation --- 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)] = 6.38116 eigenvalues: 0.095 0.098 0.997 1.000 1.000 eigenvectors: 0.005 0.000 0.673 0.322 0.000 0.006 0.572 0.000 0.000 0.421 0.592 0.005 0.163 0.240 0.000 0.394 0.004 0.164 0.438 0.000 0.003 0.418 0.000 0.000 0.578 occupations: 0.994 -0.005 -0.047 0.040 0.005 -0.005 0.478 0.006 -0.002 0.445 -0.047 0.006 0.459 0.441 0.003 0.040 -0.002 0.441 0.639 -0.005 0.005 0.445 0.003 -0.005 0.620 atom 6 Tr[ns(na)] = 6.48172 eigenvalues: 0.122 0.123 0.996 1.000 1.000 eigenvectors: 0.001 0.004 0.575 0.420 0.000 0.444 0.165 0.000 0.000 0.391 0.183 0.473 0.178 0.166 0.000 0.090 0.250 0.247 0.413 0.000 0.283 0.108 0.000 0.000 0.609 occupations: 0.994 -0.005 0.047 0.036 -0.004 -0.005 0.465 -0.005 0.003 -0.428 0.047 -0.005 0.424 -0.413 -0.002 0.036 0.003 -0.413 0.701 0.004 -0.004 -0.428 -0.002 0.004 0.657 N of occupied +U levels = 12.8628786 --- exit write_ns --- Number of k-points >= 100: set verbosity='high' to print the bands. the Fermi energy is 1.9150 ev ! total energy = -1145.96709047 Ry Harris-Foulkes estimate = -1145.96708773 Ry estimated scf accuracy < 0.00000077 Ry total all-electron energy = -7516.027080 Ry The total energy is the sum of the following terms: one-electron contribution = -618.56236320 Ry hartree contribution = 338.53717848 Ry xc contribution = -155.22334257 Ry ewald contribution = -411.78444558 Ry Hubbard energy = 0.22746600 Ry one-center paw contrib. = -299.16601612 Ry smearing contrib. (-TS) = 0.00443252 Ry convergence has been achieved in 70 iterations Forces acting on atoms (Ry/au): negative rho (up, down): 0.459E-01 0.000E+00 atom 1 type 1 force = 0.00233800 -0.01394427 -0.01365442 atom 2 type 1 force = 0.00219906 0.01219366 -0.01454948 atom 3 type 1 force = -0.00234924 0.01217139 -0.01446415 atom 4 type 1 force = -0.00231894 -0.01393489 -0.01363862 atom 5 type 2 force = -0.00077885 0.04803069 0.07033679 atom 6 type 2 force = 0.00152113 -0.02423575 -0.03939625 atom 7 type 3 force = -0.00005954 0.02815518 -0.02007718 atom 8 type 3 force = -0.00010825 -0.03610862 -0.01671666 atom 9 type 4 force = -0.03366858 0.04898629 0.04943465 atom 10 type 4 force = 0.02769412 -0.05292445 0.04569364 atom 11 type 4 force = -0.02745457 -0.05326177 0.04605839 atom 12 type 4 force = 0.03377248 0.04894888 0.04902240 atom 13 type 4 force = -0.00026912 -0.12578080 0.04595432 atom 14 type 4 force = -0.00021322 0.12101532 0.04690985 atom 15 type 4 force = -0.00015904 -0.02863076 -0.11011515 atom 16 type 4 force = -0.00014545 0.02931988 -0.11079813 Total force = 0.312761 Total SCF correction = 0.000750 entering subroutine stress ... negative rho (up, down): 0.459E-01 0.000E+00 2 3 0.0000031 0.0000009 %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% Error in routine stres_hub (1): non-symmetric stress contribution %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%% stopping ...