Dear Quantum Espresso users,
I relaxed the wurtzite structure GaBi then I extracted the new atomic
positions from the result file relax.out and I included them in the scf.in.
However, the scf.out gives me the error "from f_mkdir: error # 195 invalid
character "
Why such a problem occurs?
My input file is as following:
&control
??? calculation='scf'
??? prefix='gabiwrelax?'
??? pseudo_dir = '/home/user/Bureau/pseudo/',
??? outdir='/home/user/Bureau/'
?/
?&system
???????? ibrav = 4,
???????? celldm(1) =9.3,
???????? celldm(3) = 1.63,
???????? nat = 4,
???????? ntyp = 2,
???????? ecutwfc = 50,
???????
/
?&electrons
???????????? mixing_mode = 'plain' ,
???????????? mixing_beta = 0.7 ,
???????????? diagonalization = 'david' ,
???????????? conv_thr = 1.0d-5,
???????????? electron_maxstep = 1000
?/
ATOMIC_SPECIES
?Ga? 69.723? Ga.pz-bhs.UPF
?Bi? 208.980 Bi.pz-mt-dc.UPF
ATOMIC_POSITIONS {crystal}
Ga?????? 0.666666667?? 0.333333333?? 0.002090928
Ga?????? 0.333333333?? 0.666666667?? 0.502090928
Bi?????? 0.666666667?? 0.333333333?? 0.377909072
Bi?????? 0.333333333?? 0.666666667?? 0.877909072
K_POINTS automatic
?12 12 6 1 1 1
Any help would be appreciated.
Best regards,
Said Asma
Faculty of Sciences of Monastir
Tunisia
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