Dear members,
I got a little problem on "vc-relax" issue.This is
part of input file below:
&CONTROL
calculation = 'vc-relax' ,
restart_mode = 'from_scratch' ,
outdir =
'/home/max/espresso-3.0/tmp/' ,
pseudo_dir =
'/home/max/espresso-3.0/pseudo/' ,
prefix = 'sc0.001' ,
tstress = .true. ,
tprnfor = .true. ,
/
&SYSTEM
ibrav = 0, celldm(1) =6.62,
nat = 4, ntyp = 2, ecutwfc = 64.0,
occupations='smearing',
smearing='gaussian',degauss=0.01
/
&ELECTRONS
conv_thr = 1.0d-8 ,
mixing_mode = 'plain' ,
mixing_beta = 0.7 ,
diagonalization = 'cg' ,
/
&CELL
cell_dynamics = "damp-w",
/
&IONS
pot_extrapolation = "second_order",
wfc_extrapolation = "second_order",
/
CELL_PARAMETERS {hexagonal}
1.000000000 0.000000000 0.000000000
-0.500000000 0.866025404 0.000000000
0.000000000 0.000000000 1.609000000
But output file showed that:
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
from read_namelists : error # 1
reading namelist cell
%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%%
So what I missing setup (necessary) in namelist cell
?(I had try several settings but got the same error
message above)
max
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