[Wien] x space -c

[Peter Blaha]

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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-- 

                                       P.Blaha
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Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
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