<html><body><div style="color:#000; background-color:#fff; font-family:times new roman, new york, times, serif;font-size:12pt"><div>Dear QE user...</div><div>I`m trying to optimize geometry of Li2FeSiO4 structure using 'relax', but the result said that the " convergence NOT achieved after 100 iterations: stopping ". I have used the atomic position from the literature.<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">here it is the input that i use</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">&CONTROL<br> calculation = 'relax', <br> restart_mode =
'from_scratch',<br> nstep = 50<br> outdir = '/home/ganjar/Li2FeSiO4/pmn21/normal/relax'<br> pseudo_dir = '/share/apps/espresso-5.0.2/pseudo',<br> prefix='files_lar'<br> tprnfor = .true. <br> tstress = .true.<br> etot_conv_thr = 1.0D-4, forc_conv_thr = 1.0D-2<br>/<br>&SYSTEM<br>ibrav=0, a = 6.3219, b = 5.3935, c = 4.9939, cosAB = 0, cosAC = 0, cosBC = 0, nat = 16, ntyp = 4, ecutwfc = 30, ecutrho = 240,<br> occupations = 'smearing', smearing='marzari-vanderbilt', degauss= 0.015, nspin=1 <br>/<br>&ELECTRONS<br><br> conv_thr = 1.0D-8<br> diagonalization = 'david', mixing_beta = 0.7, startingpot = 'atomic', startingwfc = 'random', tqr = .true.<br>/<br>&IONS<br> ion_dynamics = 'bfgs'<br>/<br>ATOMIC_SPECIES<br> Li 6.9410 Li.pbe-mt_fhi.UPF<br> Fe 55.847 Fe.pbe-mt_fhi.UPF <br> Si 28.085 Si.pbe-mt_fhi.UPF <br> O 15.999
O.pbe-mt_fhi.UPF<br>CELL_PARAMETERS alat <br> <br> 1.000 0.000 0.000<br> 0.000 1.000 0.000<br> 0.000 0.000 1.000<br><br>ATOMIC_POSITIONS alat<br><br>Li 0.2498 0.3307 0.8023<br>Li 0.2501 0.6693 0.3023<br>Li 0.7498 0.6693 0.3023<br>Li 0.7501 0.3307 0.8023<br>Fe 0.5000 0.8261 0.7960<br>Fe 0.0000 0.1738 0.2960<br>Si 0.0000 0.8297 0.8112<br>Si 0.5000 0.1702 0.3112<br>O 0.2145 0.6849 0.7013<br>O 0.2854 0.3150 0.2013<br>O 0.7145 0.3150 0.2013<br>O 0.7854 0.6849 0.7013<br>O 0.0000 0.1231 0.7118<br>O 0.5000 0.8768 0.2118<br>O 0.5000 0.1794
0.6417<br>O 0.0000 0.8205 0.1417<br><br>K_POINTS automatic<br>2 4 4 0 0 0<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">what wrong with my input??? <br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">anybody can correct it??</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Best
regard<br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Ganjar Kurniawan</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;">Bandung Institute of Technology, Indonesia</div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div><div style="color: rgb(0, 0, 0); font-size: 16px; font-family: times new roman,new york,times,serif; background-color: transparent; font-style: normal;"><br></div></div></body></html>