I am new to PWscf and working on bismuth titanate. I have made the following
input file and visualized the structure in xcrysden. But it is not the same as
given in M.-Q. Cai et al? Chemical Physics Letters 399 (2004) 89-93 though I
have used the same coordinates as that given in the above paper. Please help or
give some suggestions.
Neel
?&control
??? calculation='scf',
??? restart_mode='from_scratch',
??? prefix='bit'
??? pseudo_dir = '/home/physics/pseudo/',
??? outdir='/home/physics/work/bit/temp'
?/
?&system
??? ibrav = 7, celldm(1) =7.733,celldm(3)=8.611,? nat=? 9, ntyp= 3,
??? ecutwfc = 20.0,ecutrho=100,
??? occupations='smearing', smearing??? = "methfessel-paxton",degauss=0.05,
?
?/
?&electrons
??? mixing_beta = 0.50
??? conv_thr =? 1.0e-6
/
?&ions
?/
ATOMIC_SPECIES
? Bi???? 208.327? Bi.pbe-d-mt.UPF
? Ti??? 47.867??? Ti.pbe-sp-van_ak.UPF
? O???? 15.9994?? O.pbe-van_ak.UPF
ATOMIC_POSITIONS {crystal}
? Bi??? 0.500??? 0.500??? 0.06752
? Bi??? 0.500??? 0.500??? 0.21147
? Ti??? 0.500??? 0.500??? 0.500
? Ti??? 0.500??? 0.500??? 0.37074
? O???? 0.500??? 0.000??? 0.000
? O???? 0.500??? 0.000??? 0.250
? O???? 0.500??? 0.500??? 0.4411
? O???? 0.500??? 0.500??? 0.31830
? O???? 0.500??? 0.000?? 0.11768
K_POINTS {automatic}
2 2 1 0 0 0
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