sabrineayari
Newbie
Hello
i am new in dft calculation.now i am using quantum espresso
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
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
i am new in dft calculation.now i am using quantum espresso
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
Code:
&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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