[Pw_forum] Error in routine iosys (1):

[Giovanni Cantele]

The error arises from the lines (contained in Modules/read_namelists.f90):
       IF( ( ibrav /= 0 ) .AND. (celldm(1) == 0.0_DP) .AND. ( a == 0.0_DP ) ) &
           CALL errore( ' iosys ', &
                      & ' invalid lattice parameters ( celldm or a )', 1 )

You have not specified either a or celldm(1)

Consider that you do not need to convert a/b/c to celldm, you can directly specify, in the SYSTEM namelist
a = 10.3936
b = 6.1977
c = 4.9357

Consider that ecutwfc=20 might be low (even though you’re using US pseudo potentials) and that, because your pseudos
are not norm conserving, you must also specify ecutrho

Giovanni

> On 10 Mar 2017, at 11:02, Oier Arcelus <oarcelus at hotmail.com> wrote:
> 
>  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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-- 

Giovanni Cantele, PhD
CNR-SPIN
c/o Dipartimento di Fisica
Universita' di Napoli "Federico II"
Complesso Universitario M. S. Angelo - Ed. 6
Via Cintia, I-80126, Napoli, Italy
e-mail: giovanni.cantele at spin.cnr.it
Phone: +39 081 676910
Skype contact: giocan74

ResearcherID: http://www.researcherid.com/rid/A-1951-2009
Web page: http://people.na.infn.it/~cantele

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