[Pw_forum] anatase errors

[Safa Alzaim]

Hello All,
    I am new at QE, so please excuse the simplicity of my questions. I am
working with bulk TiO2 anatase. I downloaded a cif, and then used Vesta to
convert the data to xyz coordinates. However, I get the 31 atom unit cell
instead of the primitive cell. In any case, I entered A and C values. I
keep getting errors when I try to run the file. If anybody could help, I'd
really appreciate it.
Thanks!
Safa


&CONTROL
                       title = anatase1 ,
                 calculation = 'scf' ,
                restart_mode = 'from_scratch' ,
                  wf_collect = .true. ,
                      outdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
                      wfcdir = '/home/osboxes/qe/PWgui-5.2.1/' ,
                  pseudo_dir = '/home/osboxes/qe/mypseudo/' ,
                      prefix = 'anatasetry1' ,
 /
 &SYSTEM
                       ibrav = 7,
                           A = 3.73 ,
                           C = 9.37 ,
                         nat = 31,
                        ntyp = 2,
                     ecutwfc = 40 ,
                     ecutrho = 320 ,
 /
 &ELECTRONS
              conv_thr = 1.0d-8 ,
                 mixing_mode = 'plain' ,
             diagonalization = 'david' ,
 /
ATOMIC_SPECIES
   Ti   46.86700  Ti.blyp-sp-hgh.UPF
    O   15.99400  O.blyp-hgh.UPF
ATOMIC_POSITIONS angstrom
   Ti      0.000000000    0.000000000    0.000000000
   Ti      0.000000000    0.000000000    9.370000000
   Ti      0.000000000    3.730000000    0.000000000
   Ti      0.000000000    3.730000000    9.370000000
   Ti      3.730000000    0.000000000    0.000000000
   Ti      3.730000000    0.000000000    9.370000000
   Ti      3.730000000    3.730000000    0.000000000
   Ti      3.730000000    3.730000000    9.370000000
   Ti      1.865000000    1.865000000    4.685000000
   Ti      0.000000000    1.865000000    2.342500000
   Ti      3.730000000    1.865000000    2.342500000
   Ti      1.865000000    0.000000000    7.027500000
   Ti      1.865000000    3.730000000    7.027500000
    O      0.000000000    0.000000000    1.874000000
    O      0.000000000    3.730000000    1.874000000
    O      3.730000000    0.000000000    1.874000000
    O      3.730000000    3.730000000    1.874000000
    O      1.865000000    1.865000000    6.559000000
    O      0.000000000    1.865000000    4.216500000
    O      3.730000000    1.865000000    4.216500000
    O      1.865000000    0.000000000    8.901500000
    O      1.865000000    3.730000000    8.901500000
    O      1.865000000    0.000000000    5.153500000
    O      1.865000000    3.730000000    5.153500000
    O      0.000000000    1.865000000    0.468500000
    O      3.730000000    1.865000000    0.468500000
    O      1.865000000    1.865000000    2.811000000
    O      0.000000000    0.000000000    7.496000000
    O      0.000000000    3.730000000    7.496000000
    O      3.730000000    0.000000000    7.496000000
    O      3.730000000    3.730000000    7.496000000
K_POINTS automatic
  2  2  1   1 1 1
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