[Pw_forum] Input

[Albert Aniagyei]

I am running spin-polarized calculation on Sr-Doped LaMnO3. At 75% 
doping, am assuming the material to be antiferromagnetic and hence the 
attached input file.However, when l try running the calculation, am told 
of the non existent of Sr at atomic position 10. If anyone could help. 
Thanks in advance.
&CONTROL
        title = 'Lanthanum Manganite' ,
        calculation = 'relax' ,
        restart_mode = 'from_scratch' ,
        outdir = './tmp' ,
        pseudo_dir = '/home/albert/albert/pseudo' ,
        prefix = 'LaMnO3',
        tstress = .true. ,
        tprnfor = .true. ,
        nstep = 10000
/
  &SYSTEM
        ibrav = 0,
        celldm(1) = 1.8897259,
        nat = 20,
        ntyp = 4 ,
        ecutwfc = 40,
        ecutrho = 300,
        occupations ='smearing',
        smearing ='fermi-dirac',
        degauss = 0.003,
        nbnd = 98 ,
        nspin = 2 ,
        starting_magnetization(3)= +0.5 ,
        starting_magnetization(4)= -0.5 ,
        lda_plus_u=.true. ,
        Hubbard_U(3)=3.5
/
  &ELECTRONS
   conv_thr = 1.0D-8
   mixing_beta = 0.01,
   startingwfc = 'atomic+random'
   electron_maxstep = 10000
/
  &IONS
/
ATOMIC_SPECIES
O    15.9940  1.  O.pbe-van_ak.UPF
La  138.9054  1.  La.pbe-nsp-van.UPF
Mn1   54.9380 1.   Mn.pbe-sp-van.UPF
Mn2   54.9380 1.   Mn.pbe-sp-van.UPF
Sr   87.6200  1.  Sr.pbe-nsp-van.UPF
ATOMIC_POSITIONS (alat)
O  1.9349989990     4.1047478760     0.0000000000  0   0  0
O  1.9349989990     1.3682492920     2.7365262000  1   1  1
O  1.9349989990     1.3682492920     0.0000000000  0   0  0
O  1.9349989990     4.1047478760     2.7365262000  1   1  1
O  0.0000000000     0.0000000000     1.3682631000  0   0  0
O  0.0000000000     2.7364985840     4.1047893000  1   1  1
La 0.0000000000     2.7364985840     1.3682631000  0   0  0
Mn1 1.9349989990     0.0000000000     1.3682631000  0   0  0
Mn2 1.9349989990     2.7364985840     4.1047893000  1   1  1
Sr 2.7364985840     0.0000000000     4.1047893000  1   1  1
O  5.8049969960     4.1047478760     0.0000000000  0   0  0
O  5.8049969960     1.3682492920     2.7365262000  1   1  1
O  5.8049969960     1.3682492920     0.0000000000  0   0  0
O  5.8049969960     4.1047478760     2.7365262000  1   1  1
O  3.8699979980     0.0000000000     1.3682631000  0   0  0
O  3.8699979980     2.7364985840     4.1047893000  1   1  1
Mn1 5.8049969960     0.0000000000     1.3682631000  0   0  0
Mn2 5.8049969960     2.7364985840     4.1047893000  1   1  1
Sr 3.8699979980     2.7364985840     1.3682631000  0   0  0
Sr 3.8699979980     0.0000000000     4.1047893000  1   1  1
K_POINTS automatic
  4 4 1   0 0 0
CELL_PARAMETERS (alat)
7.74000   0.00000     0.00000
0.00000   5.47300     0.00000
0.00000   0.00000    16.10480

-- 
Albert Aniagyei,PhD student
Computational and Theoretical Chemistry Group
Kwame Nkrumah University of Science and Technology
Kumasi-Ghana