[Pw_forum] Fw: visualizing structures in xcrysden

[Jaret Qi]

      On Wednesday, October 21, 2015 2:27 AM, Jaret Qi <jaretqi at yahoo.com> wrote:
   

 Hello Quantum Espresso users,I've got a question about visualizing a structure using xcrysden. From xcrysden I choose Display >>unit of repetition...>> unit cellbut the system after relaxing looks different than before relaxing I mean why i do not have that box of more atoms like the unrelaxed case. I think it has something to do with pwo2xsf.sh but I was unable to fix it. Any help!
see the output:CELL_PARAMETERS (alat=  7.54000669)   0.953662380  -0.000005424  -0.000006417  -0.000005424   0.953662380  -0.000006417  -0.000238403  -0.000238403   7.727416086
ATOMIC_POSITIONS (alat)Sr      -0.005646489  -0.005646489   0.069355005Mn       0.470524261   0.470524261   0.545351787O        0.469875295   0.469875295   0.106527207O        0.469276137  -0.006115943   0.579886446O       -0.006115943   0.469276137   0.579886446La      -0.006020954  -0.006020954   0.983576395Mn       0.470606503   0.470606503   1.451518879O        0.469833297   0.469833297   1.007031213O        0.468785126  -0.006151567   1.459953551O       -0.006151567   0.468785126   1.459953551La      -0.005664128  -0.005664128   1.910254812Mn       0.470870044   0.470870044   2.363764721O        0.469762086   0.469762086   1.905958987O        0.469278433  -0.005779213   2.343118467O       -0.005779213   0.469278433   2.343118467Pb      -0.004477671  -0.004477671   2.811898286Ti       0.472554387   0.472554387   3.298290034O        0.469986933   0.469986933   2.833761658O        0.469255910  -0.005376434   3.331130052O       -0.005376434   0.469255910   3.331130052Pb      -0.002711366  -0.002711366   3.780161136Ti       0.474137266   0.474137266   4.279556420O        0.469562953   0.469562953   3.814834229O        0.469049831  -0.005097069   4.316833366O       -0.005097069   0.469049831   4.316833366Pb      -0.000381816  -0.000381816   4.756263571O        0.468732763   0.468732763   4.789717434O        0.468158105  -0.003474339   5.405367483O       -0.003474339   0.468158105   5.405367483Pb      -0.001122911  -0.001122911   5.856973458Ti       0.474601976   0.474601976   6.335381105O        0.470466216   0.470466216   5.879870326O        0.468980261  -0.004869399   6.379484986O       -0.004869399   0.468980261   6.379484986Pb      -0.002505822  -0.002505822   6.828333326Ti       0.472482822   0.472482822   7.319689634O        0.469462798   0.469462798   6.861560592O        0.469248957  -0.005798635   7.365922356O       -0.005798635   0.469248957   7.365922356Zr       0.474419235   0.474419235   5.300107187End final coordinates


-Jaret ASU


   

    

   
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