[Wien] Wien97 struct file execution

[Naseem Hassan]

Respected Sir Gavin Abo


I selected new generated structure file suggested by you and Wien2k.

I face the new error in initializing step as fallow,

Commandline: *x symmetry *
Program input is: *""*

 alpha(3) .lt. 89.8; reset to 90.1
ERROR: negative position in rstruc. Please report
0.000u 0.000s 0:00.04 0.0%	0+0k 1952+16io 6pf+0w

Kindly suggest remedy

Thank You




On Sun, Dec 15, 2013 at 10:48 PM, Gavin Abo <gsabo at crimson.ua.edu> wrote:

> You might need to use the script 100atomfix_lapw [
> http://www.wien2k.at/reg_user/faq/99atoms.html].
>
> To remove those "x nn" warnings, you can accept the use of the new struct
> file that the initialization suggests [http://zeus.theochem.tuwien.
> ac.at/pipermail/wien/2012-January/015966.html], but it's a good idea to
> check afterwards that the structure looks correct in xcrysden.
>
> On 12/15/2013 3:47 AM, Naseem Hassan wrote:
>
>> Respected Senior Members,
>>
>> I am trying to initialize Wien97 struct file generated by XCrySDen
>> program.  I am trying to execute relaxed structures from SIESTA through
>> wien2k code.
>>
>> In general  what is the proper alteration in Wien97 structure file to
>> execute it without error ? Also Kindly guide how to avoid the fallowing
>> warnings ''xnn'' step of the Initialization
>>
>> pecify nn-bondlength factor: (usually=2) [and optionally dlimit (about
>> 1.d-5)]
>>  DSTMAX:   23.0526088200000
>>  iix,iiy,iiz           3           3           2
>>
>>     ATOM  1  C          ATOM  6  C
>>  RMT(  1)=1.28500 AND RMT(  6)=1.28500
>>  SUMS TO 2.57000  LT.  NN-DIST= 2.67007
>>
>>     ATOM  2  C          ATOM  1  C
>>  RMT(  2)=1.32720 AND RMT(  1)=1.28500
>>  SUMS TO 2.61220  LT.  NN-DIST= 2.75434
>>
>>     ATOM  3  C          ATOM  4  C
>>  RMT(  3)=1.27920 AND RMT(  4)=1.27920
>>  SUMS TO 2.55840  LT.  NN-DIST= 2.65833
>>
>>     ATOM  4  C          ATOM  3  C
>>  RMT(  4)=1.27920 AND RMT(  3)=1.27920
>>  SUMS TO 2.55840  LT.  NN-DIST= 2.65833
>>
>>     ATOM  5  C          ATOM 12  C
>>  RMT(  5)=1.32280 AND RMT( 12)=1.32200
>>  SUMS TO 2.64480  LT.  NN-DIST= 2.74554
>>
>>     ATOM  6  C          ATOM  1  C
>>  RMT(  6)=1.28500 AND RMT(  1)=1.28500
>>  SUMS TO 2.57000  LT.  NN-DIST= 2.67008
>>
>>     ATOM  7  C          ATOM  4  C
>>  RMT(  7)=1.28150 AND RMT(  4)=1.27920
>>  SUMS TO 2.56070  LT.  NN-DIST= 2.66301
>>
>>     ATOM  8  Si         ATOM  7  C
>>  RMT(  8)=1.52980 AND RMT(  7)=1.28150
>>  SUMS TO 2.81130  LT.  NN-DIST= 3.15951
>>
>>     ATOM  9  C          ATOM 10  C
>>  RMT(  9)=1.27720 AND RMT( 10)=1.27720
>>  SUMS TO 2.55440  LT.  NN-DIST= 2.65443
>>
>>     ATOM 10  C          ATOM  9  C
>>  RMT( 10)=1.27720 AND RMT(  9)=1.27720
>>  SUMS TO 2.55440  LT.  NN-DIST= 2.65443
>>
>>     ATOM 11  C          ATOM 12  C
>>  RMT( 11)=1.32200 AND RMT( 12)=1.32200
>>  SUMS TO 2.64400  LT.  NN-DIST= 2.74393
>>
>>     ATOM 12  C          ATOM 11  C
>>  RMT( 12)=1.32200 AND RMT( 11)=1.32200
>>  SUMS TO 2.64400  LT.  NN-DIST= 2.74393
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: Mult not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>  WARNING: ityp not equal. PLEASE CHECK outputnn-file
>>
>> NN created a new 2.struct_nn file
>> NN created a new CASE.STRUCT_NN FILE
>> 0.0u 0.0s 0:00.03 66.6% 0+0k 0+376io 0pf+0w
>>
>> Thank You
>>
>
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