[Pw_forum] an error with do_ee

[Davide Ceresoli]

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