[Thermo_pw-forum] Help regarding Error in routine latgen (4): wrong celldm(1)

[Andrea Dal Corso]

Please provide the version of QE and thermo_pw that you are using, the
thermo_control file and the command used to run thermo_pw.

Andrea


On Sun, 2016-01-10 at 20:06 +0530, Bramha Pandey wrote:
> Dear Sir,
> I would like to calculated the elastic constants (mur_lc_t) using sample
> provided in Example13 of given input in thermo_pw as
> >>>>
> cat > si.mur_lc_t.in << EOF
> 
>  &control
>    calculation = 'scf'
>    prefix='silicon',
>    pseudo_dir = '$PSEUDO_DIR/',
>    outdir='$TMP_DIR/'
>  /
> &system
>     ibrav= 4,  nat= 4, celldm(1) = 8.64, celldm(3)= 1.634
>     ntyp= 2,
>     ecutwfc = 45, ecutrho=480,
>  /
>  &electrons
>     mixing_beta = 0.7
>     conv_thr =  1.0d-9
> /
> &IONS
>   ion_dynamics      = "bfgs",upscale=250
> 
> /
> &CELL
>         cell_dynamics='bfgs',
>         press = 0,
>         cell_dofree='all',
> /
> ATOMIC_SPECIES
>  Cd  112.41    Cd.pbe-dn-kjpaw_psl.0.2.UPF
>  Te   127.6     Te.pbe-dn-kjpaw_psl.0.2.2.UPF
> 
> ATOMIC_POSITIONS crystal
> Cd       0.333333333   0.666666666   0.000000000    0   0   0
> Cd       0.666666666   0.333333333   0.500000000    0   0   0
> Te        0.333333333   0.666666666   0.376285685    0   0   1
> Te        0.666666666   0.333333333   0.876285304    0   0   1
> K_POINTS automatic
> 4 4 2 0 0 0
> 
> But i get the following error
> 
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
>      Error in routine latgen (4):
>      wrong celldm(1)
>  %%%%%%%%%%%%%%%%%%%%%%%%%%%%
> i have tried but no luck to figure out the problem.
> Kindly help me in this regards. I am looking forward for your kind response.

-- 
Andrea Dal Corso                    Tel. 0039-040-3787428
SISSA, Via Bonomea 265              Fax. 0039-040-3787249
I-34136 Trieste (Italy)             e-mail: dalcorso at sissa.it