[Pw_forum] Error in routine iosys (1):
Oier Arcelus
oarcelus at hotmail.com
Fri Mar 10 11:02:03 CET 2017
Dear All,
I've been trying to make some calculations in QE for the first time. I have an P orthorombic lattice of lattice constants,
a = 10.3936 A
b = 6.1977 A
c = 4.9357 A
When I run the program, I get the error in celldm values, Error in routine iosys (1): invalid lattice parameters celldm or a
My input is the following, where is the problem? It looks that the input is correct for me, but clearly is not.
&control
calculation='scf'
restart_mode='from_scratch',
disk_io='low'
pseudo_dir='/home/upf_files',
outdir='./'
prefix='pnma.scf'
tstress = .true.
tprnfor = .true.
/
&system
ibrav = 8
celldm(2) = 0.5963
celldm(3) = 0.4749
space_group = 62
nat= 6
ntyp= 4
ecutwfc = 20
nbnd = 112
occupations='tetrahedra'
nspin = 1
/
&electrons
electron_maxstep = 100
conv_thr = 1.0D-6
diagonalization='david'
mixing_beta = 0.7
/
ATOMIC_SPECIES
Na 22.98 Na.pz-spn-rrkjus_psl.0.2.UPF
P 30.97376 P.pz-n-rrkjus_psl.0.1.UPF
Fe 55.845 Fe.pz-spn-rrkjus_psl.0.2.1.UPF
O 15.9994 O.pz-n-rrkjus_psl.0.1.UPF
ATOMIC_POSITIONS (crystal)
Na 0.0000 0.0000 0.0000
P 0.1078 0.7500 0.4420
Fe 0.2875 0.7500 0.9854
O 0.1114 0.7500 0.7544
O 0.4664 0.7500 0.1624
O 0.1753 0.9433 0.3102
K_POINTS (automatic)
2 4 5 0 0 0
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