[Pw_forum] About "crystal" coordinates

[Alexander Shaposhnikov]

Hello Tone,

sorry for delay -i was out from my institution for several days.
The patch you sent is working, the structure is displayed correctly now. Here 
is the sample input with structure.

///////////////////////////////////////////////////
 &CONTROL
                       title = Ta2O5 ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                      outdir = '/home/alex/scr/mono_bc' ,
                  pseudo_dir = '/home/alex/pseudo/' ,
                      prefix = Ta2O5mbc ,
                     disk_io = 'default' ,
                   verbosity = 'high' ,
 /
 &SYSTEM
                       ibrav = 13,
                   celldm(1) = 24.16,
                   celldm(2) = 0.43,
                   celldm(3) = 0.38,
                   celldm(4) = -0.246,
                         nat = 14,
                        ntyp = 2,
                     ecutwfc = 55 ,
 /
 &ELECTRONS
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Ta   1.00000  Ta.pbe-nsp-van.UPF
    O    1.00000  O.pbe-rrkjus.UPF
ATOMIC_POSITIONS crystal
   Ta      0.892500000    0.262300000    0.386500000
   Ta      0.107500000    0.737700000    0.613500000
   Ta      0.613500000    0.237700000    0.107500000
   Ta      0.386500000    0.762300000    0.892500000
    O      0.898000000    0.250000000    0.102000000
    O      0.102000000    0.750000000    0.898000000
    O      0.338000000    0.990000000    0.440000000
    O      0.662000000    0.010000000    0.560000000
    O      0.560000000    0.510000000    0.662000000
    O      0.440000000    0.490000000    0.338000000
    O      0.868000000    0.355000000    0.730000000
    O      0.132000000    0.645000000    0.270000000
    O      0.270000000    0.145000000    0.132000000
    O      0.730000000    0.855000000    0.868000000
K_POINTS gamma

////////////////////////////////////////////////////

Thank you for the help and your program.

Regards,
Alex

On Friday 31 August 2007 16:37, Tone Kokalj wrote:
> On Fri, 2007-08-31 at 15:20 +0700, Alexander Shaposhnikov wrote:
> > Compiled it (with ifort) and swaped, but the things become worse :)
> > The distances are now on the order of magnitude more  than should be.
>
> I was too fast with the fix. Can you retry with this. Tone