[Pw_forum] convergence problem of FePc molecule
Thomas Brumme
Thomas.Brumme at impmc.upmc.fr
Mon Sep 1 16:16:10 CEST 2014
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
>>
>>
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>
> --
> Dr. rer. nat. Thomas Brumme
> Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
> Sorbonne Universités - 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>
>
>
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--
Dr. rer. nat. Thomas Brumme
Institut de Minéralogie, de Physique des Matériaux, et de Cosmochimie
Sorbonne Universités - UPMC Univ Paris 06
4 Place Jussieu
75005 Paris
Tel: +33 (0) 1 442 77204
email: Thomas.Brumme at impmc.upmc.fr
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