Dear Kun Tao,
My quick comments:
- I would start learning Quantum ESPRESSO with _small_ molecules, not
such big, slooooooooow ones; one can then start increase complexity little
by little: DFT+U, isolated system, spin, ... all at the beginning is
really tough
- I would definitely not start learning QE with DFT+U scheme
- Indeed the cut-off might a bit low
- You try to magnetise the carbon atoms by 100 % (and none at iron);
please check the documentation on the keyword 'starting_magnetization'
- What are these '&' symbols on some lines? Do you want to comment them
out?
Greetings from ENS/Montrouge,
apsi
-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
Ecole Normale Sup?rieure (ENS), D?partement de Chimie, Paris
Mobile (F) : +33 789 37 24 25 (CH) : +41 79 71 90 935
On Mon, 1 Sep 2014, ?? wrote:
> Dear all,
>
> 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!
>
> Regards,
> Kun Tao
>
>
> Attached below is the input file:
>
> &CONTROL
> ??? calculation = 'scf'
> ??? restart_mode='from_scratch',
> ??? prefix='FePc',
> ??? pseudo_dir = './',
> ??? outdir='./temp'
> ??? etot_conv_thr=1.D-4
> ??? forc_conv_thr=1.D-2
> ?/
> ?&SYSTEM
> ?? ibrav=6,
> ?? celldm(1)=41.58,
> ?? celldm(3)=0.454545,
> ?? nat=? 57,
> ?? ntyp= 4,
> ?? ecutwfc = 27.0,
> ?? ecutrho = 250.0,
> ? & occupations='fixed',
> ?? smearing='marzari-vanderbilt',
> ?? degauss=0.1,
> ?? nspin=2,
> ?? assume_isolated = 'martyna-tuckerman'
> ?? starting_magnetization(1)= 1,
> ? & lda_plus_u = .true.
> ? & Hubbard_U(1)= 1.d-20
> ? & Hubbard_U(2)= 1.d-20
> ? & nbnd = 380
> ?/
> ?&ELECTRONS
> ?? diagonalization='cg',
> ?? conv_thr??? = 1.D-4,
> ?? mixing_beta = 0.05D0,
> ?? electron_maxstep = 500,
> ?/
> &IONS
> ? & ion_dynamics = 'bfgs'
> ?? bfgs_ndim = 3
> /
> ATOMIC_SPECIES
> ? C? 12.0? C.pw91-van_ak.UPF
> ? H? 1.0? H.pw91-van_ak.UPF
> ? N? 14.0? N.pw91-van_ak.UPF
> ? Fe 55.8? Fe.pw91-sp-van_ak.UPF
> ATOMIC_POSITIONS {Angstrom}
> ?C?? 12.15539372??? 13.73909330??? 5.04996061
> ?C?? 13.73649156??? 12.16178989??? 5.05578041
> ?C?? 13.43098617??? 14.43384445??? 5.05163491
> ?C?? 14.42783630??? 13.43936718??? 5.06136000
> ?C?? 13.76218534??? 15.79065418??? 5.04836023
> ?C?? 15.78316009??? 13.77488291??? 5.07699788
> ?C?? 13.73909330??? 9.84460628??? 5.04996061
> ?C?? 12.16178989??? 8.26350933??? 5.05578041
> ?C?? 14.43384445??? 8.56901383??? 5.05163491
> ?C?? 13.43936718??? 7.57216460??? 5.06136000
> ?C?? 15.79065418??? 8.23781467??? 5.04836023
> ?C?? 13.77488291??? 6.21683902??? 5.07699788
> ?C?? 9.84460628??? 8.26090580??? 5.04996061
> ?C?? 8.26350933??? 9.83821011??? 5.05578041
> ?C?? 8.56901383??? 7.56615555??? 5.05163491
> ?C?? 7.57216460??? 8.56063193??? 5.06136000
> ?C?? 8.23781467??? 6.20934671??? 5.04836023
> ?C?? 6.21683902??? 8.22511798??? 5.07699788
> ?C?? 8.26090580??? 12.15539372??? 5.04996061
> ?C?? 9.83821011??? 13.73649156??? 5.05578041
> ?C?? 7.56615555??? 13.43098617??? 5.05163491
> ?C?? 8.56063193??? 14.42783630??? 5.06136000
> ?C?? 6.20934671??? 13.76218534??? 5.04836023
> ?C?? 8.22511798??? 15.78316009??? 5.07699788
> ?C?? 6.87043524??? 16.11305392??? 5.07808685
> ?C?? 5.87526149??? 15.11545813??? 5.06072640
> ?C?? 5.88694608??? 6.87043524??? 5.07808685
> ?C?? 6.88454098??? 5.87526149??? 5.06072640
> ?C?? 15.11545813??? 16.12473762??? 5.06072640
> ?C?? 16.11305392??? 15.12956476??? 5.07808685
> ?C?? 16.12473762??? 6.88454098??? 5.06072640
> ?C?? 15.12956476??? 5.88694608??? 5.07808685
> ?H?? 12.98551416??? 16.55329919??? 5.03687501
> ?H?? 16.54878414??? 13.00105667??? 5.08993745
> ?H?? 16.55329919??? 9.01448494??? 5.03687501
> ?H?? 13.00105667??? 5.45121586??? 5.08993745
> ?H?? 9.01448494??? 5.44669992??? 5.03687501
> ?H?? 5.45121586??? 8.99894244??? 5.08993745
> ?H?? 5.44669992??? 12.98551416??? 5.03687501
> ?H?? 8.99894244??? 16.54878414??? 5.08993745
> ?H?? 6.57077259??? 17.16044581??? 5.09259462
> ?H?? 4.82672697??? 15.41213369??? 5.05869567
> ?H?? 4.83955419??? 6.57077259??? 5.09259462
> ?H?? 6.58786541??? 4.82672697??? 5.05869567
> ?H?? 15.41213369??? 17.17327213??? 5.05869567
> ?H?? 17.16044581??? 15.42922831??? 5.09259462
> ?H?? 17.17327213??? 6.58786541??? 5.05869567
> ?H?? 15.42922831??? 4.83955419??? 5.09259462
> ?N?? 12.36901915??? 9.63413960??? 5.05092382
> ?N?? 9.63413960??? 9.63097996??? 5.05092382
> ?N?? 9.63097996??? 12.36585951??? 5.05092382
> ?N?? 14.37677419??? 11.00406444??? 5.05336285
> ?N?? 11.00406444??? 7.62322491??? 5.05336285
> ?N?? 7.62322491??? 10.99593645??? 5.05336285
> ?N?? 10.99593645??? 14.37677419??? 5.05336285
> ?N?? 12.36585951??? 12.36901915??? 5.05092382
> ?Fe?? 11.00000000??? 11.00000000??? 5.04961908
> K_POINTS Gamma
>
>
