[Wien] dstart error

[Gavin Abo]

Did you follow and read all the posts in the previous sent links?  The 
R3c lattice constants need to be in hexagonal coordinates.

On 6/30/2015 8:34 AM, Raffi Kazjian wrote:
> Thank you for the reply. I have tried changing the positions into 
> rhombohedral coordinates as well as the lattice parameters according 
> to the outprint below, but once I click on "save settings", I'm 
> getting "*Error* - cell parameters are not consistent with space 
> group". And the values of the lattice parameters as well as the 
> positional coordinates are automatically changed to different values 
> (see attachment):
>
> The Lithium coordinates (0.2826, 0.2826, 0.2826) are becoming (0, 0, 
> 0.2826) for example. Could you please tell me what the error might be?
>
>
>       Final structure
>
> *Final Setting: */R/3/c/:r (161)
> 161 #R3c:r
> 5.4944 5.4944 5.4944 55.87 55.87 55.87
> 3
> Li	1	-	0.282600	0.282600	0.282600
> Nb	1	-	0.000000	0.000000	0.000000
> O	1	-	0.113700	0.359400	-0.278700
>   
>
>
> *Error* - cell parameters are not consistent with space group
> *Error* - cell parameters are not consistent with space group
> *Error* - cell parameters are not consistent with space group
>
>
> ------------------------------------------------------------------------
> *From:* wien-bounces at zeus.theochem.tuwien.ac.at 
> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo 
> [gsabo at crimson.ua.edu]
> *Sent:* 29 June 2015 22:19
> *To:* A Mailing list for WIEN2k users
> *Subject:* Re: [Wien] dstart error
>
> ferroelectric LiNbO3 (R spacegroup - 161 R3c) [ 
> http://arxiv.org/abs/cond-mat/9902274v1 ]
>        Hexagonal Coordinates : Rhombohedral Coordinates*
> Nb  (0,0,0)                             : (0,0,0)
> Li   (0,0,0.28)                        : (0.28,0.28,0.28)
> O    (0.049,0.346,0.067)      : (0.116,0.364,-0.279)
>
> * Calculated using SETSTRU [ http://www.cryst.ehu.es/cryst/setstru.html ]
>
> Are the atomic positions, Li (1,0,0.28) and O (0.049,0.344,0.064), in 
> your struct file in rhombohedral coordinates [ 
> http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg12218.html 
> ]?
>
> On 6/29/2015 11:16 AM, Raffi Kazjian wrote:
>> Hello,
>>
>> I am running WIEN versions 13 & 14.2 on a machine of type amd64 on 
>> Debian, ifort, mkl. The purpose of my calculations is to get the 
>> EFGs. I am running the case LiNbO3.struct (see attachment) using 
>> default settings except for the rkmax which is changed from 7.0 to 
>> 5.5 and k-points 1000, and using w2web.
>>
>> The program stops at the x dstart with the following error:
>>
>> starting parallel dstart at Mo 29. Jun 18:23:27 CEST 2015
>> -------- .machine0 : processors
>> running dstart in single mode
>> forrtl: severe (24): end-of-file during read, unit 81, file /home/users/raffi/WIEN2k/LiNbO3/LiNbO3.rsp
>> Image              PC                Routine            Line        Source
>> dstart             00000000004B310E  Unknown               Unknown  Unknown
>> dstart             00000000004B1BA6  Unknown               Unknown  Unknown
>> dstart             0000000000467E92  Unknown               Unknown  Unknown
>> dstart             000000000042F95C  Unknown               Unknown  Unknown
>> dstart             000000000042EE7C  Unknown               Unknown  Unknown
>> dstart             0000000000444504  Unknown               Unknown  Unknown
>> dstart             0000000000410813  init_                     132  init.F
>> dstart             000000000040F3D7  MAIN__                     15  dstart.F
>> dstart             00000000004038DC  Unknown               Unknown  Unknown
>> libc.so.6          00002AABB654AEAD  Unknown               Unknown  Unknown
>> dstart             00000000004037B9  Unknown               Unknown  Unknown
>> 0.0u 0.0s 0:00.02 0.0% 0+0k 0+40io 0pf+0w
>> error: command   /usr/local/xrd/wien2k/V142/dstartpara -c dstart.def   failed
>>
>> I have already looked through the mailing list and tried copying to a 
>> new directory, but the error was still there. I also tried deleting 
>> the inst file and then init_lapw but that didn't make any difference. 
>> Can you please help me figure out a way to solve this problem?
>>
>> Best regards,
>> Raffi Kazjian
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