[Pw_forum] an error with do_ee

[Chenghua Sun]

Yes, you are right and it seems I can do such correction. I will use a bigger lattice to reduce the electrostatic interaction. Thanks anyway.
 
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Chenghua Sun, PhD

ARC Centre of Excellence for Functional Nanomaterials
 
Centre for Computational Molecular Science

Australian Institute for Bioengineering and Nanotechnology,

AIBN Building 75, The University of Queensland

Qld 4072, Brisbane, Australia

Tel (617) 33463972;                Fax (617) 33463992

email: c.sun1 at uq.edu.au <mailto:c.sun1 at uq.edu.au>          Web: http://web.aibn.uq.edu.au/cbn <https://exchange.uq.edu.au/exchweb/bin/redir.asp?URL=http://web.aibn.uq.edu.au/cbn> 
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________________________________

From: pw_forum-bounces at pwscf.org on behalf of Davide Ceresoli
Sent: Mon 2011-2-7 20:18
To: PWSCF Forum
Subject: Re: [Pw_forum] an error with do_ee



Your system is a 2D slab, not an isolated molecule.

D.


On 02/06/2011 11:18 AM, Chenghua Sun wrote:
> *Dear Emine,*
> **
> *The optimized structure used in my work is:*
> Mn 0.000084580 0.139307868 15.221554432
> Mn -2.663136985 4.752155376 15.221514785
> Mn 5.567587322 0.000140707 14.977486470
> Mn 2.663321146 4.752154342 15.221590927
> O 0.000079739 3.214534101 17.469943271
> O -2.818078799 8.016256977 16.820461708
> O 5.567618105 3.254298111 16.820496706
> O 2.818266725 8.016258532 16.820492041
> O 2.761895432 1.620036457 13.178651487
> O 0.000108628 6.403594576 13.178620118
> O 8.373256671 1.619981921 13.178625538
> *The above coordinates were obtained without any correction. *
> **
> &CONTROL
> calculation = 'scf',
> pseudo_dir = '/home/uqcsun1/code/pseudo/',
> outdir = './tmp',
> restart_mode = 'restart',
> !max_seconds = 85000,
> prefix = 'Mn4O7'
> etot_conv_thr = 1d-6,
> forc_conv_thr = 1d-4,
> nstep = 2000,
> /
> &SYSTEM
> ibrav = 4,
> celldm(1) = 11.135,
> celldm(2) = 1.0,
> celldm(3) = 2.70,
> nat = 11,
> ntyp = 2,
> ecutwfc = 25.0,
> ecutrho = 300.0,
> nspin = 2,
> starting_magnetization(1)= 0.0,
> starting_magnetization(2)= 0.5,
> tot_charge = -1,
> occupations= 'smearing',
> smearing= 'methfessel-paxton',
> degauss= 0.01,
> lda_plus_u = .true., Hubbard_U(1)= 1.d-8, Hubbard_U(2)= 4.0,
> assume_isolated = .true.
> /
> &ELECTRONS
> conv_thr = 1.0d-8,
> mixing_mode = 'plain',
> mixing_beta = 0.1,
> electron_maxstep = 1000,
> /
> K_POINTS {automatic}
> 5 5 1 0 0 0
> ATOMIC_SPECIES
> O 16.0 O-PBE.UPF
> Mn 54.938 Mn-PBE.UPF
> If possible, could you please help me and run a calculation with the Makov-Payne
> correction?
> Thank you.
> (I runned with assume_isolated = .true., and the calculated energy is exactly
> same as that without the correction. it is indicated that the correction is only
> applied for cubic lattice)
> Cheers,
> Coy
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