Optimization of the tetragonal phase?

structure determination,...

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Optimization of the tetragonal phase?

Postby new_986 » Thu Nov 01, 2018 9:39 am

Hi everybody
I am trying to optimize the tetragonal phase under 5 GPa pressure,
but the relaxed atomic coordinates and optimized unit cell dimensions turns to cubic phase (c/a=1), while it should stay a tetragonal

the following is my input file


#Datasets: convergence on ecut
#ndtset 16

#Cell and atoms definition
acell: 5.29 5.29 5.42 Angstr
acell+ 0.05 0.05 0.05 Angstr
rprim 0.0 0 1
1 0.0 0
0 1 0
ntypat 3 natom 5 typat 1 2 3 3 3
xred 0.0 0.0 0.00
0.5 0.5 0.50
0.5 0.5 0.00
0.0 0.5 0.50
0.5 0.0 0.50
znucl 55 82 17 nband 25

#Basis definitions
ecut 50
ecutsm 0.5
pawecutdg 100

#SCF cycle parameters
tolvrs 1.0d-10
nstep 200

#K-points and sym


ngkpt 6 6 6
nshiftk 4
shiftk 0.5 0.5 0.5
0.5 0.0 0.0
0.0 0.5 0.0
0.0 0.0 0.5

#I/O parameters
prtwf 1 prtden 0 prteig 0
getwfk -1
prtcif 1
prtgeo 1

any help please ?

Nawzad
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