[Wien] Unable to incorporate the file into WIEN2k 11 mentioned by Dr. Steffan
Naseem Hassan
raheskoon at gmail.com
Wed Feb 12 08:12:04 CET 2014
Dear Sir
I really thank Dr. Stefaan and You for your kind support. I actually I did
emailed two time on mailing list but it did not appear probably due to
attachments (or I irritate too much :) ). I will definitely compare your
structure.
Thank you Dr. Steffan and Dr. Gavin
On Tue, Feb 11, 2014 at 6:32 PM, Stefaan Cottenier <
Stefaan.Cottenier at ugent.be> wrote:
>
> Many problems:
>
> * c lattice parameter 4 instead of 54...?
> * NPT= 0 ?
> * R0 = 0 ?
> * dots of RMT and Z at wrong positions ?
> * ...
>
> Don't try to make structure files entirely manually. Use StructGen from
> w2web or makestruct_lapw at the command line instead.
>
> Stefaan
>
>
>
> On 11/02/2014 14:16, Naseem Hassan wrote:
>
>> Respected Sir Steffan,
>>
>> Thank you for looking into this matter. I made the structure file (plz
>> find in attachment) by fallowing your instructions but some errors
>> during Initialization. *The First encounter was in x nn whose output is
>> as fallow
>> *
>> Program input is: "2 "
>>
>> specify nn-bondlength factor: (usually=2) [and optionally dlimit
>> (about 1.d-5)]
>> DSTMAX: 20.0000000000000
>> NAMED ATOM: Bi1 Z changed to IATNR+999 to determine equivalency
>> WARNING: JRJ of atom 1 is even: 0
>> CHANGE it to ODD number !!!!
>> NAMED ATOM: Se1 Z changed to IATNR+999 to determine equivalency
>> WARNING: JRJ of atom 2 is even: 0
>> CHANGE it to ODD number !!!!
>> NAMED ATOM: Se2 Z changed to IATNR+999 to determine equivalency
>> WARNING: JRJ of atom 3 is even: 0
>> CHANGE it to ODD number !!!!
>>
>> ERROR !!!!!!!!!!!!!!!
>> RMT( 1)= NaN AND RMT( 3)= NaN
>> SUMS TO NaN GT NNN-DIST= 0.77799
>>
>> ERROR !!!!!!!!!!!!!!!
>> RMT( 2)= NaN AND RMT( 3)= NaN
>> SUMS TO NaN GT NNN-DIST= 0.87098
>>
>> ERROR !!!!!!!!!!!!!!!
>> RMT( 3)= NaN AND RMT( 1)= NaN
>> SUMS TO NaN GT NNN-DIST= 0.77799
>> NN ENDS
>> 0.033u 0.007s 0:00.04 75.0% 0+0k 0+184io 0pf+0w
>>
>>
>> *I proceeded by ignoring this message and the second error occurred in
>> dstart, which is
>> *
>>
>> Commandline: x dstart
>> Program input is: ""
>>
>> forrtl: severe (24): end-of-file during read, unit 81, file
>> /home/mas/WIEN2k/test/Bi2Se3/test/1/1.rsp
>> Image PC Routine Line Source
>> dstart 00000000004BAF6A Unknown Unknown
>> Unknown
>> dstart 00000000004B9AE5 Unknown Unknown
>> Unknown
>> dstart 0000000000467B96 Unknown Unknown
>> Unknown
>> dstart 00000000004326C6 Unknown Unknown
>> Unknown
>> dstart 0000000000431E39 Unknown Unknown
>> Unknown
>> dstart 0000000000446653 Unknown Unknown
>> Unknown
>> dstart 000000000040F517 init_ 96 init.f
>> dstart 000000000040E3BD MAIN__ 9
>> dstart.f
>> dstart 00000000004035FC Unknown Unknown
>> Unknown
>> libc.so.6 0000003A7682169D Unknown Unknown
>> Unknown
>> dstart 00000000004034F9 Unknown Unknown
>> Unknown
>> 0.000u 0.001s 0:00.05 0.0% 0+0k 2424+16io 10pf+0w
>> error: command /usr/local/codes/wien/v.11/dstart dstart.def failed
>>
>> Kindly do help me tackle these issues.
>> I'll be grateful for your guidance.
>>
>> Best Regards
>> Naseem Hassan
>>
>>
>>
>> On Tue, Feb 11, 2014 at 3:51 PM, Stefaan Cottenier
>> <Stefaan.Cottenier at ugent.be <mailto:Stefaan.Cottenier at ugent.be>> wrote:
>>
>>
>> copy-paste into mail format has introduced some spaces that should
>> not be there. Otherwise, this structure file is fine.
>>
>> Either compare this file with one that is working, and remove the
>> extra spaces (all dots should be a the required positions, etc.), or
>> generate a new structure file by w2web using the lattice parameters
>> and coordinates of that example file as input.
>>
>> Stefaan
>>
>>
>> On 11/02/2014 11:32, Naseem Hassan wrote:
>>
>> Respected Seniors
>>
>> I want to use the structure file mentioned by Dr. Steffan on the
>> wien2k
>> mailing list. The link is
>> http://zeus.theochem.tuwien.__ac.at/pipermail/wien/2012-__
>> February/016321.html
>> <http://zeus.theochem.tuwien.ac.at/pipermail/wien/2012-
>> February/016321.html>
>>
>>
>> When I copy and paste the text from file to my case.struct file
>> then a
>> totally messed up structure file is generated. I tried to properly
>> format the structure file but the error persist. Kindly suggest
>> How can
>> I use this structure file provided by Dr. Steffan. Am I doing the
>> formatting wrong or version is different ? I tried to avoid the
>> mailing
>> list and did found the proper structure file but a simple but
>> strange
>> issue is stopping me from using it. If possible Kindly someone
>> try and
>> send the proper structure file.
>>
>> Looking for a Kind response
>> Best Regards
>> Naseem
>>
>>
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