[Wien] Wien Digest, Vol 75, Issue 2

[Zhiyong Zhu]

Dear Jianping,

In wien2k_11, high accuracy is needed for the atomic positions
in .struct.

Any deviation from these numbers, for example 0.33333334 for 1/3,
might cause an error in init_lapw.


Make sure that in the .struct file that:
for all atomic positions, 1/3 and 2/3 are exactly 0.33333333
and 0.66666667, respectively. Similarly, 1/6 is exactly 0.16666667,
and so on.....


Then run init_lapw again.

Hope it can help you.

Regards,
Zhiyong


On 2/8/12, xiao.jianping at bccms.uni-bremen.de
<xiao.jianping at bccms.uni-bremen.de> wrote:
> Dear All,
>
> I have checked directory and it is correct. The problem is still. I found
> the file "Fe2O3.in2_st" is different with others successful cases. It is
> not complete only following content:
>>>>>>>>>>>>>>>>>>>>>>>>>>
>  TOT             (TOT,FOR,QTL,EFG,FERMI)
>      -13.0     100.0 0.50 0.05                EMIN, NE, ESEPERMIN, ESEPER0
> TETRA    0.000          (GAUSS,ROOT,TEMP,TETRA,ALL      eval)
>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>
> But I still not know which process inducing this problem.
>
>
> Jianping
>
>
> Date: Tue, 7 Feb 2012 20:12:17 +0000
> From: "Lee, Yongbin [A LAB]" <yblee at iastate.edu>
> Subject: Re: [Wien] initiation failed
> To: A Mailing list for WIEN2k users <wien at zeus.theochem.tuwien.ac.at>
> Message-ID:
>         <4A2A4F73F082B744B68B896DA92C75A513C058 at ITSDAG1D.its.iastate.edu>
> Content-Type: text/plain; charset="us-ascii"
>
>   I had a similar problem with "R" structure and with version WIEN2k_11.1
> For my case it was happened because "x symmetry" or  "x symmetso" failed
> to rewrite
> new *.struct.
> I copied symmetry.f from OLD VESRSION(10.3) and recompiled. The problem
> was solved
> but I'm not sure it is proper way to  solve.
> I guess it happened because NEW VERSION required stricter criteria than
> older
> version did.
> For instance NEW VERSION say " if(x1.lt.-0.0000001d0) then"  instead of "
> if(x1.lt.-0.00001d0) then" which was required from older version.
> It gave an error with the structure file which went through "x sgroup"
>
> Best,
>  Yongbin
> ________________________________________
> From: wien-bounces at zeus.theochem.tuwien.ac.at
> [wien-bounces at zeus.theochem.tuwien.ac.at] on behalf of Peter Blaha
> [pblaha at theochem.tuwien.ac.at]
> Sent: Tuesday, February 07, 2012 12:39 PM
> To: A Mailing list for WIEN2k users
> Subject: Re: [Wien] initiation failed
>
> Make sure your directory is named Fe2O3 and the name of the struct file
> is in fact Fe2O3.struct.
>
> Linux is case sensitive, so Fe2o3  does NOT work.
>
> Am 07.02.2012 18:19, schrieb xiao.jianping at bccms.uni-bremen.de:
>> Dear All,
>>
>> I want to investigate Fe2O3 (SG=167, R-3c). However, I always get crash to
>> initiate calculation. It complains the Fe2O3.struct can not be found.
>> Actually I have prepare Fe2O3.struct and it also read for previous
>> initiation. Could you help advise what is the problem? Thanks a lot! I
>> also check Al2O3 which is in directory "example_struct_files". The same
>> problem occurs I guess probably it is not related with my own structure.
>>
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>> continue with  inputfiles or restart with setrmt (c/r)
>> c
>> next is inputfiles
>> ----->  in  Fe2O3.in1_st  select   RKmax ( usually 5.0 - 9.0 )
>> ----->  in  Fe2O3.in2_st  select   LM's, GMAX and Fermi-Energy method
>>>    inputfiles prepared       (18:16:05)
>>
>>     stop error: Required file Fe2O3.struct not found
>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>>
>>
>>
>> All the best
>> Jianping
>
>
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