Hello i am new in dft calculation i wanted to do a calculation of the relaxation of the structure , but when i write in the cell_dofree='ibrav' an error msg appears however if i change it by cell_dofree='all' it works.
can you help me to understand why it doesn't work with cell_dofree='ibrav' Thanks . this is the program &CONTROL calculation = 'vc-relax' outdir = './out/' prefix = 'aiida' pseudo_dir = './pseudo/' forc_conv_thr = 1e-4 / &SYSTEM ibrav = 4 a= 3.76102458e+00 c=6.11797100e+00 nat = 3 ntyp = 2 ecutwfc = 5.0000000000d+01 occupations = 'smearing' smearing = 'gauss' degauss = 1.00000e-02 / &ELECTRONS conv_thr = 1.00000e-06 / &ions ion_dynamics='bfgs' / &cell cell_dofree='ibrav' cell_dynamics='bfgs' press=0.0 press_conv_thr=0.5 / ATOMIC_SPECIES Pt 195.084 pt_pbe_v1.4.uspp.F.UPF Se 78.96 Se_pbe_v1.uspp.F.UPF ATOMIC_POSITIONS {crystal} Pt 0.0000000000 0.0000000000 0.0000000000 Se 0.3333333333 0.6666666667 0.2135830000 Se 0.6666666667 0.3333333333 0.7864170000 K_POINTS {automatic} 6 6 2 0 0 0
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