[Pw_forum] How to calculate the properties of pt Bulk and the pt(111) surface

[Nicholas E. Singh-Miller]

Hi Lihui,

Glacing at your input file, one issue is imeadiately apparent.  nr1, nr2, 
nr3 are set to one, when they should probably be bigger (or not set at all 
and allowed to be determined by ecutrho).  From the the doc INPUT_PW

nr1,nr2,nr3    INTEGER
                three-dimensional FFT mesh (hard grid) for charge
                density (and scf potential). If not specified
                the grid is calculated based on the cutoff for
                charge density (see also "ecutrho")

this doc can be found in ~/espresso-3.2.3/Doc/

hope that helps.

Nick

On Fri, 19 Oct 2007, oulihui666 wrote:

> Dear pwscf users:    Because of the need of research, I tried to calculate the properties of pt Bulk and the pt(111) surface containing 20 pt atoms with pwscf, however,when calculating, error information was found, it displayed:=======================================================          "from data_structure: error   #  1           too many sticks"=======================================================    I am really newbie in this thing, sorry about these naive questions...And this is the input file:    Thanks a lot
> &CONTROL
>                calculation = 'scf' ,
>               restart_mode = 'from_scratch' ,
>                     outdir = '/home/olh/tmp/' ,
>                     wfcdir = '/home/olh/work/' ,
>                 pseudo_dir = '/home/olh/pseudo/' ,
>                     prefix = 'Pt(111)_20' ,
>                    tstress = .true. ,
>                    tprnfor = .true. ,
> /
> &SYSTEM
>                      ibrav = 0,
>                          A = 5.549 ,
>                          B = 5.549 ,
>                          C = 21.062 ,
>                      cosAB = -0.5 ,
>                      cosAC = 0 ,
>                      cosBC = 0 ,
>                        nat = 20,
>                       ntyp = 1,
>                    ecutwfc = 40 ,
>                    ecutrho = 160 ,
>                occupations = 'smearing' ,
>                    degauss = 0.02 ,
>                   smearing = 'gaussian' ,
>                        nr1 = 1 ,
>                        nr2 = 1 ,
>                        nr3 = 1 ,
> /
> &ELECTRONS
>                   conv_thr = 1.0D-8 ,
>                mixing_beta = 0.7D0 ,
>            diagonalization = 'david' ,
> /
> CELL_PARAMETERS cubic
>   10.486467456   0.000000000   0.000000000
>   -5.243233728   9.081547213   0.000000000
>    0.000000000   0.000000000  39.801219799
> ATOMIC_SPECIES
>  Pt 195.09000 Pt.pz-rrkjus.linux.UPF
> ATOMIC_POSITIONS angstrom
>  Pt    -0.000000000   0.000000000  -9.062000000   0 0 0
>  Pt    -0.000000000   2.775000000  -9.062000000   0 0 0
>  Pt     2.403000000  -1.387000000  -9.062000000   0 0 0
>  Pt     2.403000000   1.387000000  -9.062000000   0 0 0
>  Pt    -0.000000000  -0.000000000  -2.265000000   0 0 0
>  Pt    -0.000000000   2.775000000  -2.265000000   0 0 0
>  Pt     2.403000000  -1.387000000  -2.265000000   0 0 0
>  Pt     2.403000000   1.387000000  -2.265000000   0 0 0
>  Pt     1.602000000   0.000000000  -4.531000000   0 0 0
>  Pt     1.602000000   2.775000000  -4.531000000   0 0 0
>  Pt     4.005000000  -1.387000000  -4.531000000   0 0 0
>  Pt     4.005000000   1.387000000  -4.531000000   0 0 0
>  Pt     0.801000000   1.387000000  -6.796000000   1 1 1
>  Pt     0.801000000   4.162000000  -6.796000000   1 1 1
>  Pt     3.204000000   0.000000000  -6.796000000   1 1 1
>  Pt     3.204000000   2.775000000  -6.796000000   1 1 1
>  Pt     0.801000000   1.387000000  -0.000000000   1 1 1
>  Pt     0.801000000   4.162000000  -0.000000000   1 1 1
>  Pt     3.204000000  -0.000000000  -0.000000000   1 1 1
>  Pt     3.204000000   2.775000000  -0.000000000   1 1 1
> K_POINTS automatic
> 2 2 2  1 1 1
>                                                                  Lihui Ou

*****************************************
Nicholas E. Singh-Miller
Ph.D. Candidate
Prof. Marzari Group (quasiamore.mit.edu)
Materials Science and Engineering
Massachusetts Institute of Technology
13-4066
(617)324-0372
*****************************************