[Thermo_pw-forum] error in ibrav=0?

[Martín Díaz Choque]

Good afternoon. My name is Martin Diaz, a master's student at USP-São
Paulo-Brazil. I have a question with ibrav=0.
when performing my thermo control calculations with THERMO_PW:
&INPUT THERMO
what='mur_lc_elastic_constants',
frozen_ions=.TRUE.
This message comes out in my output file:
WARNING: check_stop already initialized Message from routine setup: using
ibrav=0 with symmetry is DISCOURAGED, use correct ibrav instead.
Is this normal? Is my input file bad?
[image: image.png]
input file:
 &CONTROL
    calculation     = 'scf'
    prefix          = 'NiCu-B2'
    title           = 'NiCu B2'
    outdir          = './tmp/'
    pseudo_dir      = '/home/ender/Desktop/termo'
    etot_conv_thr   = 1.0D-6
    forc_conv_thr   = 1.0D-4
/
&SYSTEM
    ibrav           =  1
    celldm(1)       =  5.35210586
    nat             =  2
    ntyp            =  2
    ecutwfc         =  50
    ecutrho         =  400
    occupations     =  'smearing'
    smearing        =  'mv'
    degauss         =  0.001
    nspin           = 2
    starting_magnetization(1) = 0.5
    starting_magnetization(2) = 0.2
/
&ELECTRONS
     mixing_beta     = 0.3
     conv_thr        = 1.0d-11
/
ATOMIC_SPECIES
Ni   58.693  ni_pbe_v1.4.uspp.F.UPF
Cu   63.546  cu_pbe_v1.2.uspp.F.UPF

ATOMIC_POSITIONS (crystal)
Ni      0.00000000000000   0.00000000000000   0.00000000000000
Cu 0.50000000000000   0.50000000000000   0.50000000000000
K_POINTS automatic
8 8 8 0 0 0

atte.
Martin Diaz Choque
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