I want to calculate energy due to vacancy. I opened the following input file in x-crysden.
&control calculation = 'scf', prefix = '9.1334' tstress= .true. tprnfor= .true. outdir = '/home/user/cao.oct/' pseudo_dir = '/home/user/cao.oct/pseudo/' / &system ibrav = 2, celldm(1) = 9.1334, nat = 2, ntyp = 2, ecutwfc = 100, / &electrons mixing_beta = 0.7 / ATOMIC_SPECIES Ca 40.078 Ca.pbe-nsp-van.UPF O 15.999 O.pbe-van_ak.UPF ATOMIC_POSITIONS Ca 0.0 0.0 0.0 O 0.50 0.50 0.50 K_POINTS (automatic) 11 11 11 1 1 1 when I opened this structure in x-crysden, it showed me around 27 atoms. Now I planned to create one vacancy by removing an atom and included rest all the atomic position in my input file and gave a run. But at that time I faced an error. Following are the atomic positions which I read from x-crysden Ca 0.0 0.0 0.0 O 0.5 0.0 0.0 O 0.0 0.5 0.0 O 0.0 0.0 0.5 Ca 0.5 0.5 0.0 Ca 0.5 0.0 0.5 Ca 0.0 0.5 0.5 O 0.5 0.5 0.5 Ca 0.5 0.5 1.0 Ca 0.0 0.0 1.0 O 0.0 0.5 1.0 O 0.5 0.0 1.0 Ca 0.0 1.0 0.0 Ca 0.5 1.0 0.5 O 0.0 1.0 0.5 O 0.5 1.0 0.0 Ca 0.0 1.0 1.0 O 0.5 1.0 1.0 Ca 1.0 0.0 0.0 Ca 1.0 0.5 0.5 O 1.0 0.0 0.5 O 1.0 0.5 0.0 Ca 1.0 0.0 1.0 O 1.0 0.5 1.0 Ca 1.0 1.0 0.0 O 1.0 1.0 0.5 Ca 1.0 1.0 1.0 Out of all these positions only Ca 0.0 0.0 0.0 O 0.5 0.5 0.5 are needed. rest are automatically ignored by quantum espresso. Then how do I create vacancy?
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