[Pw_forum] Re: vc-relax

[cesards at msi.umn.edu]

Hi

set the parameters

               etot_conv_thr = <conv.thr> ,
               forc_conv_thr = <conv.thr> ,

in CONTROL namelist.

For example:

               etot_conv_thr = 1.0E-7 ,
               forc_conv_thr = 1.0D-5 ,


Cesar R.S. da Silva

> Message: 9
> Date: Thu, 15 Feb 2007 18:23:37 +0100 (CET)
> From: Detlef Schmicker <d.schmicker at yahoo.de>
> To: pw_forum at pwscf.org
> Subject: [Pw_forum] vc-relax
> Reply-To: pw_forum at pwscf.org
>
> Hello,
>
> I had some trouble reaching the list with my usual
> e-mail adress, I try
> this new one. (In case an list administrator reads
> this, I can send the
> error messages to him).
>
> I try to do some calculations on BiSrCaCuO high
> temperatur
> superconductor. I am interested in the total one
> electron potential in
> the CuO planes, especialy with displaced O atoms
> (optical phonon).
>
> To check the calculation, I calculated the forces, if
> one displaces the
> O atoms, and they were not quite good. Therefore I
> wanted to vc-relax
> the system. The input file therefore is appended. I
> have limited
> computational resources (2.4GHz Pentium). But it looks
> to me (after
> weeks of computations) that I do not get the forces
> down. The total
> force stays in the order of 0.02 Ry / au.
>
> Do you have any hints, what I might do to further
> relax the structure. I
> used espresso 3.1.1 and 3.2
>
> Thanks in advanced
>
> Detlef Schmicker
>
>  &CONTROL
>                        title = 'dd3' ,
>                  calculation = 'vc-relax' ,
>                 restart_mode = 'from_scratch' ,
>                   wf_collect = .false. ,
>                       outdir =
> '/home/detlef/espresso-3.1.1/GUI/TMP/' ,
>                   pseudo_dir = 'pseudo/' ,
>                       prefix = 'htc11_optimized4444' ,
>                      disk_io = 'default' ,
>                    verbosity = 'default' ,
>                      tstress = .true. ,
>                      tprnfor = .true. ,
>                           dt = 300 ,
>                      tefield = .false. ,
>                     lelfield = .false. ,
>                       lberry = .false. ,
>  /
>  &SYSTEM
>                        ibrav = 0,
>                    celldm(1) = 7.2,
>                          nat = 30,
>                         ntyp = 5,
>                      ecutwfc = 50 ,
>                      ecutrho = 190 ,
>                        nosym = .false. ,
>                  occupations = 'smearing' ,
>                      degauss = 0.05 ,
>                     smearing = 'methfessel-paxton' ,
>                        nspin = 1 ,
>  /
>  &ELECTRONS
>                     conv_thr = 1.D-5 ,
>                  mixing_beta = 0.1 ,
>  /
>  &IONS
>                 ion_dynamics = 'damp' ,
>            pot_extrapolation = 'second_order' ,
>            wfc_extrapolation = 'second_order' ,
>  /
>  &CELL
>                cell_dynamics = 'damp-w' ,
>                        press = 0 ,
>                        wmass = 0.01 ,
>  /
> CELL_PARAMETERS cubic
>    0.962        0.000000000     0.000000000
>    0.000000000  0.962           0.000000000
>    0.000000000  0.000000000     8.44
> ATOMIC_SPECIES
>    Bi   50.00000  bi_ps.uspp.UPF
>    Sr   50.00000  sr_ps.uspp.UPF
>    Cu   50.00000  cu_ps.uspp.UPF
>     O   50.00000  o_ps.uspp.UPF
>    Ca   50.00000  ca_ps.uspp.UPF
> ATOMIC_POSITIONS crystal
> O        0.500000000   0.500000000   0.002837609
> Bi       0.000000000   0.000000000   0.001569682
> Sr       0.500000000   0.500000000   0.087756900
> O        0.000000000   0.000000000   0.063826646
> Cu      -0.000000000  -0.000000000   0.144249833
> O       -0.000000000   0.500000000   0.140900561
> O        0.500000000  -0.000000000   0.140900561
> Ca       0.500000000   0.500000000   0.189456976
> O        0.500000000  -0.000000000   0.237997150
> O       -0.000000000   0.500000000   0.237997150
> Cu       0.000000000   0.000000000   0.234681387
> O       -0.000000000  -0.000000000   0.314954629
> Sr       0.500000000   0.500000000   0.291099378
> Bi      -0.000000000  -0.000000000   0.377190432
> O        0.500000000   0.500000000   0.375992399
> O        0.000000000   0.000000000   0.502390453
> Bi       0.500000000   0.500000000   0.501105763
> Sr       0.000000000   0.000000000   0.587341137
> O        0.500000000   0.500000000   0.563374928
> Cu       0.500000000   0.500000000   0.643872634
> O        0.500000000  -0.000000000   0.640520966
> O       -0.000000000   0.500000000   0.640520966
> Ca      -0.000000000  -0.000000000   0.689096125
> O       -0.000000000   0.500000000   0.737680424
> O        0.500000000  -0.000000000   0.737680424
> Cu       0.500000000   0.500000000   0.734346142
> O        0.500000000   0.500000000   0.814758134
> Sr      -0.000000000  -0.000000000   0.790802285
> Bi       0.500000000   0.500000000   0.876909632
> O       -0.000000000  -0.000000000   0.875824403
> K_POINTS automatic
>   3 3 3   0 0 0
>
>
>
>
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