Dear Friends,
?
I am trying to calculate the band structure of GeNW using PWScf. My input file
is below when I submit this job I got the error message ?can?t read the
k-points?. Can anyone please help me to overcome this problem and also how to
get the Fermi Energy? Thanks a lot.
?
?
&CONTROL
???????????????? calculation = 'bands',
??????????????? restart_mode = 'from_scratch',
????????????????????? prefix = 'h-genw'
????????????????????? outdir = '/Scratch/ihpcalam/h-genw/',
????????????????? pseudo_dir = '/Scratch/ihpcalam/pseudo/'
?/
?&SYSTEM
?????????????????????? ibrav = 0,
?????????????????????????? A = 31.00 ,
?????????????????????????? B = 31.00 ,
?????????????????????????? C = 11.55 ,
?????????????????????? cosAB = 0 ,
?????????????????????? cosAC = 0 ,
?????????????????????? cosBC = 0 ,
???????????????????????? nat = 112,
??????????????????????? ntyp = 2,
???????????????????? ecutwfc = 30.00,
???????????????? occupations = 'smearing' ,
?/
?&ELECTRONS
??????????????????? conv_thr = 1.0d-6
???????????????? mixing_mode = 'plain'
???????????????? mixing_beta = 0.7
???????????? diagonalization = 'david'
?/
&IONS
? ion_dynamics = 'damp',
? pot_extrapolation = "second_order",
? wfc_extrapolation = "second_order",
/
&CELL
cell_dynamics = 'damp-pr' ,
press_conv_thr = 0.1 ,
/
CELL_PARAMETERS cubic
?? 0.999364983?? 0.000000228?? 0.000000624
?? 0.000000228?? 0.999363704? -0.000000544
?? 0.000000232? -0.000000202?? 0.371528245
ATOMIC_SPECIES
?? Ge?? 72.61000? Ge.pbe-paw_kj.UPF
??? H??? 1.00794? H.pbe-paw_kj.UPF
ATOMIC_POSITIONS angstrom
Ge????? 12.801794970? 12.801763793?? 1.439416230
Ge????? 12.877095227? 10.747187971?? 2.816319487
Ge???????????? ???????????
??????????????????????????
??????????????????????????
?
K_POINTS
28
?? 0.0 0.0 0.0 1.0
?? 0.0 0.0 0.1 1.0
?? 0.0 0.0 0.2 1.0
?? 0.0 0.0 0.3 1.0
?? 0.0 0.0 0.4 1.0
?? 0.0 0.0 0.5 1.0
?? 0.0 0.0 0.6 1.0
?? 0.0 0.0 0.7 1.0
?? 0.0 0.0 0.8 1.0
?? 0.0 0.0 0.9 1.0
?? 0.0 0.0 1.0 1.0
?? 0.0 0.0 0.0 1.0
?? 0.0 0.1 0.1 1.0
?? 0.0 0.2 0.2 1.0
?? 0.0 0.3 0.3 1.0
?? 0.0 0.4 0.4 1.0
?? 0.0 0.5 0.5 1.0
?? 0.0 0.6 0.6 1.0
?? 0.0 0.7 0.7 1.0
?? 0.0 0.8 0.8 1.0
?? 0.0 0.9 0.9 1.0
?? 0.0 1.0 1.0 1.0
?? 0.0 0.0 0.0 1.0
?? 0.1 0.1 0.1 1.0
?? 0.2 0.2 0.2 1.0
?? 0.3 0.3 0.3 1.0
?? 0.4 0.4 0.4 1.0
?? 0.5 0.5 0.5 1.0
?
?
Warm regardsSk Mahasin Alam
M. Pharm (JU)
PhD student
School of Chemical and Biomedical Engineering
Nanyang Technological University
Sinpapore
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