<div dir="ltr"><div><div>Dear all, <br><br></div>I just start to learn Quantum Espresso, and want to optimize the geometry of an FePc molecule. But, it doesn't converge even after 500 steps. Could you give me some suggestions? Any suggestions are welcome!<br>
<br></div><div>Regards,<br></div><div>Kun Tao<br><br><br></div>Attached below is the input file:<br><br>&CONTROL<br> calculation = 'scf'<br> restart_mode='from_scratch',<br> prefix='FePc',<br>
pseudo_dir = './',<br> outdir='./temp'<br> etot_conv_thr=1.D-4<br> forc_conv_thr=1.D-2<br> /<br> &SYSTEM<br> ibrav=6,<br> celldm(1)=41.58,<br> celldm(3)=0.454545,<br> nat= 57,<br>
ntyp= 4,<br> ecutwfc = 27.0,<br> ecutrho = 250.0,<br> & occupations='fixed',<br> smearing='marzari-vanderbilt',<br> degauss=0.1,<br> nspin=2,<br> assume_isolated = 'martyna-tuckerman'<br>
starting_magnetization(1)= 1,<br> & lda_plus_u = .true.<br> & Hubbard_U(1)= 1.d-20<br> & Hubbard_U(2)= 1.d-20<br> & nbnd = 380<br> /<br> &ELECTRONS<br> diagonalization='cg',<br> conv_thr = 1.D-4,<br>
mixing_beta = 0.05D0,<br> electron_maxstep = 500,<br> /<br>&IONS<br> & ion_dynamics = 'bfgs'<br> bfgs_ndim = 3<br>/<br>ATOMIC_SPECIES<br> C 12.0 C.pw91-van_ak.UPF<br> H 1.0 H.pw91-van_ak.UPF<br>
N 14.0 N.pw91-van_ak.UPF<br> Fe 55.8 Fe.pw91-sp-van_ak.UPF<br>ATOMIC_POSITIONS {Angstrom}<br> C 12.15539372 13.73909330 5.04996061<br> C 13.73649156 12.16178989 5.05578041<br> C 13.43098617 14.43384445 5.05163491<br>
C 14.42783630 13.43936718 5.06136000<br> C 13.76218534 15.79065418 5.04836023<br> C 15.78316009 13.77488291 5.07699788<br> C 13.73909330 9.84460628 5.04996061<br> C 12.16178989 8.26350933 5.05578041<br>
C 14.43384445 8.56901383 5.05163491<br> C 13.43936718 7.57216460 5.06136000<br> C 15.79065418 8.23781467 5.04836023<br> C 13.77488291 6.21683902 5.07699788<br> C 9.84460628 8.26090580 5.04996061<br>
C 8.26350933 9.83821011 5.05578041<br> C 8.56901383 7.56615555 5.05163491<br> C 7.57216460 8.56063193 5.06136000<br> C 8.23781467 6.20934671 5.04836023<br> C 6.21683902 8.22511798 5.07699788<br>
C 8.26090580 12.15539372 5.04996061<br> C 9.83821011 13.73649156 5.05578041<br> C 7.56615555 13.43098617 5.05163491<br> C 8.56063193 14.42783630 5.06136000<br> C 6.20934671 13.76218534 5.04836023<br>
C 8.22511798 15.78316009 5.07699788<br> C 6.87043524 16.11305392 5.07808685<br> C 5.87526149 15.11545813 5.06072640<br> C 5.88694608 6.87043524 5.07808685<br> C 6.88454098 5.87526149 5.06072640<br>
C 15.11545813 16.12473762 5.06072640<br> C 16.11305392 15.12956476 5.07808685<br> C 16.12473762 6.88454098 5.06072640<br> C 15.12956476 5.88694608 5.07808685<br> H 12.98551416 16.55329919 5.03687501<br>
H 16.54878414 13.00105667 5.08993745<br> H 16.55329919 9.01448494 5.03687501<br> H 13.00105667 5.45121586 5.08993745<br> H 9.01448494 5.44669992 5.03687501<br> H 5.45121586 8.99894244 5.08993745<br>
H 5.44669992 12.98551416 5.03687501<br> H 8.99894244 16.54878414 5.08993745<br> H 6.57077259 17.16044581 5.09259462<br> H 4.82672697 15.41213369 5.05869567<br> H 4.83955419 6.57077259 5.09259462<br>
H 6.58786541 4.82672697 5.05869567<br> H 15.41213369 17.17327213 5.05869567<br> H 17.16044581 15.42922831 5.09259462<br> H 17.17327213 6.58786541 5.05869567<br> H 15.42922831 4.83955419 5.09259462<br>
N 12.36901915 9.63413960 5.05092382<br> N 9.63413960 9.63097996 5.05092382<br> N 9.63097996 12.36585951 5.05092382<br> N 14.37677419 11.00406444 5.05336285<br> N 11.00406444 7.62322491 5.05336285<br>
N 7.62322491 10.99593645 5.05336285<br> N 10.99593645 14.37677419 5.05336285<br> N 12.36585951 12.36901915 5.05092382<br> Fe 11.00000000 11.00000000 5.04961908<br>K_POINTS Gamma<br></div>