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

Bramha Pandey pandey.bramha at gmail.com
Sun Jan 10 15:36:06 CET 2016


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.
-- 
Regards
Dr. Bramha P Pandey
Asstt. Prof. ECE Deptt.
GLA University, Mathura (U.P)
India-281406.



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