[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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