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

[Pourya Ayria]

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
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