Volume Optimization of PbZrO3

Posted on : December 02, 2020 (Wed) 14:12:29

by Renu

Hi,

I am trying to optimize volume for PbZrO3 but not getting minima. The energies are monotonous with lattice parameters. I have tried different values of 'ewidth','sra' vs 'srals' vs 'nrl', but seems not working. Can anyone help me how to solve this issue?

Below is the input:

# ----------------------- input data ------------------------ ---- #
# go / ngo / dos / dsp / spc file name
go ./data/PbZrO3

# -primitive vector ------------------------- ------------- #
# this aux option is only effective for newest versions of AkaiKKR
aux
1.000000000000 0.000000000000 0.000000000000
0.000000000000 1.000000000000 0.000000000000
0.000000000000 0.000000000000 1.000000000000

7.86

#-edelt ewidth nrl / sra mjw / vbh / vwn mag / nmag / -mag / rvrs / kick ------ #
0.001 1.6 sra vwn nmag

# -init / 1st / 2nd quit / update 0/1/2/../t/l/m/h/u iteration pmix-#
init update 12 600 0.00800

# -number of type ---------------------------------------- ------- #
3
# type components rtin field l_max Z concentration ---------- #
Pb 1 0. 0.000 3 82 1.00
Zr 1 0. 0.000 2 40 1.00
O 1 0. 0.000 2 8 1.00
# number of atoms -------------------------------------------- ---- #
5
#-position ----------------------------------------- ----- type- #
0.000000000000a 0.000000000000b 0.000000000000c Pb
0.500000000000a 0.500000000000b 0.500000000000c Zr
0.000000000000a 0.500000000000b 0.500000000000c O
0.500000000000a 0.000000000000b 0.500000000000c O
0.500000000000a 0.500000000000b 0.000000000000c O
-------------

Thanks,
Renu