hi all,
?I have followed example 8 and calculated DOS but i am getting error as
?
from dos : error #???????? 1
???? reading inputpp namelist
?%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
???? stopping ...
I have done scf and then nscf successfully and my inputs are below... Please
help how to produce DOS and PDOS. Thanks in advance.....
?==================================================
SCF Inputs
================================================
?&control
??? calculation='scf',
??? restart_mode='from_scratch',
??? prefix='pbo'
??? pseudo_dir = '/home/physics/pseudo/',
??? outdir='/home/physics/work/dos/temp'
?/
?&system
??? ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454
, nat =24, ntyp= 3,? ecutwfc = 40.0,ecutrho=300,
?occupations='smearing', smearing='methfessel-paxton', degauss=0.02
?/
?&electrons
??? mixing_beta = 0.7
??? diagonalization = 'david'
??? conv_thr =? 1.0e-6
/
?&ions
?/
ATOMIC_SPECIES
?/
/
ATOMIC_POSITIONS {angstrom}
/
/
K_POINTS
?26
0.000 0.000 0.000? 1
0.000 0.000 0.125? 1
0.000 0.000 0.250? 1
0.000 0.000 0.375? 1
0.000 0.000 0.500? 1???????????????????????????
0.125 0.125 0.500? 1??????????????????????????
0.250 0.250 0.500? 1?????????????????????????
0.375 0.375 0.500? 1???????????????????????????
0.500 0.500 0.500? 1???????????????????????????
0.500 0.500 0.333? 1????????????????????????????
0.500 0.500 0.166? 1????????????????????????????
0.500 0.500 0.000? 1????????????????????????????
0.375 0.375 0.000? 1????????????????????????????
0.250 0.250 0.000? 1????????????????????????????
0.125 0.125 0.000? 1????????????????????????????
0.000 0.000 0.000? 1????????????????????????????
0.000 0.000 0.166? 1???????????????????????????
0.000 0.000 0.333? 1????????????????????????????
0.000 0.166 0.500? 1??????????????????????????
0.000 0.333 0.500? 1???????????????????????????
0.000 0.500 0.500? 1????????????????????????????
0.000 0.500 0.333? 1????????????????????????????
0.000 0.500 0.166? 1????????????????????????????
0.000 0.500 0.000? 1????????????????????????????
0.000 0.333 0.000? 1????????????????????????????
0.000 0.166 0.000? 1
=============================================
Nscf Inputs
============================================
?&control
??? calculation='nscf'
??? pseudo_dir = '/home/physics/pseudo/',
??? outdir='/home/physics/work/dos/temp',
??? prefix='pbo',
?
?/
?&system
??? ibrav =6, a=7.118300514, b= 7.118300514, c=6.289300454, nat=24, ntyp=3,
ecutwfc = 40.0,ecutrho=300, occupations='tetrahedra', nbnd= 115,
???
?/
?&electrons
?? mixing_beta=0.7
?? conv_thr=1.0e-6
?diagonalization = 'david'
/
&ions
?/
ATOMIC_SPECIES
/
/
ATOMIC_POSITIONS {angstrom}
/
/
K_POINTS {automatic}
?6 6 6 0 0 0
============================================
=========================================
&inputpp
??? outdir='/home/physics/work/dos/temp'
??? prefix='pbo'
??? fildos='pbo.dos',
??? Emin=-10.0, Emax=15.0, DeltaE=0.5, ngauss=1,
=======================
Please help,
With regards,
Neel Singh
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