[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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