[QE-users] vc-relax for ZrSnS3 - invalid np

[Aleksandras Ševčik]

Hello,
I am trying to construct the proper input for vc-relax calculations for ZrSnS3, using following crystal data and qe input file, see below.
I'm getting "invalid np," error which typically occurs when the specified parameters for FFT are incorrect, if I read correctly.
I would appreciate any insights in correcting my input file.
Regards

CIF:
_chemical_name_systematic             'Zirconium Tin Sulfide'
_chemical_formula_moiety              'Zr Sn S3'
_chemical_formula_sum                 'S3 Sn Zr'
_chemical_formula_weight              306.13
_cell_length_a                        9.188(1)
_cell_length_b                        3.717(1)
_cell_length_c                        13.839(1)
_cell_angle_alpha                     90
_cell_angle_beta                      90
_cell_angle_gamma                     90
_cell_formula_units_Z                 4
_cell_volume                          472.63
_symmetry_cell_setting                orthorhombic
_symmetry_space_group_name_H-M        Pnma
_symmetry_Int_Tables_number           62
loop_
_symmetry_equiv_pos_site_id
_symmetry_equiv_pos_as_xyz
1 x,y,z
2 -x,-y,-z
3 x+1/2,-y+1/2,-z+1/2
4 -x+1/2,y+1/2,z+1/2
5 -x,y+1/2,-z
6 x,-y+1/2,z
7 -x+1/2,-y,z+1/2
8 x+1/2,y,-z+1/2
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_symmetry_multiplicity
_atom_site_Wyckoff_symbol
_atom_site_occupancy
Sn1 Sn 0.46328 -0.25 0.1715 0.0177 4 c 1.0
Zr2 Zr 0.16377 0.25 0.04954 0.0106 4 c 1.0
S3 S 0.2742 0.25 0.21656 0.0143 4 c 1.0
S4 S 0.33181 -0.25 -0.0082 0.0111 4 c 1.0
S5 S 0.01227 0.25 -0.10761 0.0095 4 c 1.0

Input file for qe:
&control
    calculation = 'vc-relax',
    restart_mode = 'from_scratch',
    prefix = '$NAME',
    verbosity = 'high',
    wf_collect = .true.,
    pseudo_dir = '$PSEUDO_DIR/',
    outdir = '$TMP_DIR/'
/
&system
    ecutwfc     = 45.0,
    ibrav       = 8,
    celldm(1) = 9.188,
    celldm(2) = 0.0404549,
    celldm(3) = 1.507,
    nat = 5,
    ntyp = 3,
    ecutrho = 360,
    nbnd=68,
    occupations = 'smearing',
    smearing = 'mv',
    degauss = 0.02,
    !space_group = 62,
    nosym = .false.,
    noinv = .false.,
/
&electrons
    diagonalization = 'david',
    mixing_mode = 'plain',
    mixing_beta = 0.6,
    conv_thr = 1.0d-8
/
&ions
    ion_dynamics = 'bfgs'
/
&cell
    cell_dynamics = 'bfgs',
    press_conv_thr = 0.5D0
/
ATOMIC_SPECIES
Sn 118.710 Sn_pbe_v1.uspp.F.UPF
Zr 91.224 Zr_pbe_v1.uspp.F.UPF
S 32.065 s_pbe_v1.4.uspp.F.UPF
ATOMIC_POSITIONS {crystal}
Sn 0.46328 -0.25 0.1715
Zr 0.16377 0.25 0.04954
S 0.2742 0.25 0.21656
S 0.33181 -0.25 -0.0082
S 0.01227 0.25 -0.10761
K_POINTS {automatic}
6 6 4 0 0 0
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20231104/122165cd/attachment.html>