Btw: I wanted to say x/y-axes not x/z... On 09/01/2014 03:57 PM, ?? wrote: > Dear Thomas, > > Thank you for your suggestions! I will try do some calculations > according to your suggestions. > > Regards, > Kun Tao > > > On 1 September 2014 15:47, Thomas Brumme <Thomas.Brumme at impmc.upmc.fr > <mailto:Thomas.Brumme at impmc.upmc.fr>> wrote: > > Dear Kun Tao, > > first of all, I would shift the molecule with the iron in the origin. > If you furthermore align the lobes with the x/z-axes the code will > find > at least some of the symmetries of the molecule and this will speed up > the calculations. > > Concerning the convergence... I would first try with gaussian smearing > instead of marzari-vanderbilt and reduce the smearing (degauss) a > little > bit. And if your convergence threshold is 1.D-4 and it's still not > converging > something is wrong maybe with the pseudos?! Even if those are > ultrasoft > ones, a wavefunction cutoff of 27 Ry is maybe to small for Fe? But > maybe > someone else has more experience with those pseudos... > > Regards > > Thomas > > > On 09/01/2014 01:57 PM, ?? 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 >> >> >> _______________________________________________ >> Pw_forum mailing list >> Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> >> http://pwscf.org/mailman/listinfo/pw_forum > > -- > Dr. rer. nat. Thomas Brumme > Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie > Sorbonne Universit?s - UPMC Univ Paris 06 > 4 Place Jussieu > 75005 Paris > > Tel: +33 (0) 1 442 77204 > > email:Thomas.Brumme at impmc.upmc.fr <mailto:Thomas.Brumme at > impmc.upmc.fr> > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org <mailto:Pw_forum at pwscf.org> > http://pwscf.org/mailman/listinfo/pw_forum > > > > > _______________________________________________ > Pw_forum mailing list > Pw_forum at pwscf.org > http://pwscf.org/mailman/listinfo/pw_forum
-- Dr. rer. nat. Thomas Brumme Institut de Min?ralogie, de Physique des Mat?riaux, et de Cosmochimie Sorbonne Universit?s - UPMC Univ Paris 06 4 Place Jussieu 75005 Paris Tel: +33 (0) 1 442 77204 email: Thomas.Brumme at impmc.upmc.fr -------------- next part -------------- An HTML attachment was scrubbed... URL: http://pwscf.org/pipermail/pw_forum/attachments/20140901/4d4acc44/attachment.html
