[Pw_forum] Transformation from xtl to ATOMIC_POSITIONS (alat/crystal)

[Ari P Seitsonen]

Dear Pourya Ayria,

   As far as I see, the lattice constant you have specified is 1 
Bohr (or is it Ångström; in any case too small), thus leading to 
unphysically close atoms. Please try specifying 'celldm(1)' (units Bohr) 
or "a" (Ångström).

     Greetings,

        apsi

-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-=*=-
   Ari Paavo Seitsonen / Ari.P.Seitsonen at iki.fi / http://www.iki.fi/~apsi/
   Institut für Chemie der Universität Zürich, CH-8057 Zürich
   Tel: +41 44 63 54 497  /  Mobile: +41 79 71 90 935


On Sun, 16 Mar 2014, Pourya Ayria wrote:

> Dear Dr. Yun Wang
> Hi
> Thank you for your guidance. I tried to do your suggestion. I opened the
> first example of the tutorial of VESTA C60 and then save the position of
> atom (VASP) on my scf file. The atomic position of its cell parameters
> save as Cartesian coordinate. Then  I tried to open my scf file in
> xcrysden but the figure dos not show the C60 what is the problem ? I
> should change Cartesian coordinate to BOHR I usually face this problem.
> I attached my figure. and my scf input file.
>
> &control
>    prefix='c60',
>    calculation='scf',
>    restart_mode='from_scratch',
> tstress = .true.
> tprnfor = .true.
> etot_conv_thr = 1.d-5
> forc_conv_thr = 1.d-4
>    pseudo_dir = './pseudo/',
>    outdir='./tmp/',
> /
>  &system
>    ibrav=  0,
>      nat=60,
>      ntyp= 1,
> occupations='smearing',
> smearing='methfessel-paxton',
>           degauss =0.02
>           ecutwfc = 40,
>           ecutrho = 720,
>
> /
> &electrons
>          conv_thr = 1.0d-10,
>       mixing_mode = 'plain',
>       mixing_beta = 0.7,
>   diagonalization = 'cg',
> /
> &ions
> /
> &cell
> /
> ATOMIC_SPECIES
> C  12.0107  C.pz-rrkjus.UPF
> ATOMIC_POSITIONS
> C     0.582345009         0.765498757         0.798113227
> C     0.417654991         0.234501332         0.201886773
> C     0.417654991         0.234501332         0.798113227
> C     0.582345009         0.765498757         0.201886773
> C     0.417654991         0.765498757         0.201886773
> C     0.582345009         0.234501332         0.798113227
> C     0.582345009         0.234501332         0.201886773
> C     0.417654991         0.765498757         0.798113227
> C     0.798113227         0.582345009         0.765498757
> C     0.201886773         0.417654991         0.234501332
> C     0.798113227         0.417654991         0.234501332
> C     0.201886773         0.582345009         0.765498757
> C     0.201886773         0.417654991         0.765498757
> C     0.798113227         0.582345009         0.234501332
> C     0.201886773         0.582345009         0.234501332
> C     0.798113227         0.417654991         0.765498757
> C     0.765498757         0.798113227         0.582345009
> C     0.234501332         0.201886773         0.417654991
> C     0.234501332         0.798113227         0.417654991
> C     0.765498757         0.201886773         0.582345009
> C     0.765498757         0.201886773         0.417654991
> C     0.234501332         0.798113227         0.582345009
> C     0.234501332         0.201886773         0.582345009
> C     0.765498757         0.798113227         0.417654991
> C     0.099999994         0.417654991         0.500000000
> C     0.099999994         0.582345009         0.500000000
> C     0.150943369         0.335309923         0.366711617
> C     0.150943369         0.664690077         0.633288383
> C     0.150943369         0.335309923         0.633288383
> C     0.150943369         0.664690077         0.366711617
> C     0.500000000         0.099999994         0.417654991
> C     0.500000000         0.099999994         0.582345009
> C     0.366711617         0.150943369         0.335309923
> C     0.633288383         0.150943369         0.664690077
> C     0.633288383         0.150943369         0.335309923
> C     0.366711617         0.150943369         0.664690077
> C     0.417654991         0.500000000         0.099999994
> C     0.582345009         0.500000000         0.099999994
> C     0.335309923         0.366711617         0.150943369
> C     0.664690077         0.633288383         0.150943369
> C     0.335309923         0.633288383         0.150943369
> C     0.664690077         0.366711617         0.150943369
> C     0.582345009         0.500000000         0.899999976
> C     0.417654991         0.500000000         0.899999976
> C     0.664690077         0.633288383         0.849056661
> C     0.335309923         0.366711617         0.849056661
> C     0.664690077         0.366711617         0.849056661
> C     0.335309923         0.633288383         0.849056661
> C     0.500000000         0.899999976         0.582345009
> C     0.500000000         0.899999976         0.417654991
> C     0.633288383         0.849056661         0.664690077
> C     0.366711617         0.849056661         0.335309923
> C     0.366711617         0.849056661         0.664690077
> C     0.633288383         0.849056661         0.335309923
> C     0.899999976         0.582345009         0.500000000
> C     0.899999976         0.417654991         0.500000000
> C     0.849056661         0.664690077         0.633288383
> C     0.849056661         0.335309923         0.366711617
> C     0.849056661         0.664690077         0.366711617
> C     0.849056661         0.335309923         0.633288383
> CELL_PARAMETERS
>        1.0000000000         0.0000000000         0.0000000000
>        0.0000000000         1.0000000000         0.0000000000
>        0.0000000000         0.0000000000         1.0000000000
>
> K_POINTS automatic
> 8 1 1  0 0 0
>
>
> Thanks in advance
>
> Pourya Ayria
>
> PhD student
> Tohoku University Japan
>