I cannot reproduce the problem you sent. sgroup runs through without
problems. However:
Your cif file is from VESTA and I'm not sure if the WIEN2k14.1
cif2struct can work with VESTA files correctly. My new one can do.
Your cif file is "inaccurate" and since it is P1, our setup cannot fix
it. Inaccurate means that the 1/3 and 2/3 positions are not put in with
full precision.
Change the struct file manually and put:
ATOM -1: X=0.66666667 Y=0.33333333 Z=0.00878300
ATOM -2: X=0.33333333 Y=0.66666667 Z=0.00878300
Again sgroup works fine and gives hexagonal SG 187
On 11/17/2016 01:07 PM, Rajneesh Chaurasiya wrote:
Dear Sir,
I have computed the Electronic and optical properties of AlN monolayer
which is matched with the available results and in the next step i want to
perform
same exercise for InN but in the initialization, space group of the InN
monolayer
couldn't find and error occurs like
Error lat==HEXAGONAL in det_pgrp()
diff: InN.outputsgroup: No such file or directory
Error lat==HEXAGONAL in det_pgrp()
0.000u 0.012s 0:00.00 0.0% 0+0k 0+0io 0pf+0w
error: command /home/IITJHOME/ambeshst/win2k13mpi/sgroup -wi InN.struct -wo
InN.struct_sgroup -set-TOL=0.00001 failed
cif file of the InN is attached through this mail.
Before this, i never face such types of problem. so please tell me where
is my mistakes
--
Thanks & Regards
Rajneesh Chaurasiya
Research Scholar
IIT Jodhpur, India
Mob. No. +91-9584499697
+91-7610950803
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