[Wien] Suggestions on case.d45 file and command line options

[Ghosh SUDDHASATTWA]

Dear Dr.Blaha, 

I also tried to enter to the following question 

 

Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key
only)

 

2.5 1 <Enter>

It asks again 

Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key
only)

 

So  I continued upto 

2.5 2 <Enter>

..

2.5 25 <Enter>

Can you please tell me what mistake I am making. I am just not able to
figure it out?

Suddhasattwa 

  _____  

From: wien-bounces at zeus.theochem.tuwien.ac.at
[mailto:wien-bounces at zeus.theochem.tuwien.ac.at] On Behalf Of Ghosh
SUDDHASATTWA
Sent: Tuesday, December 28, 2010 9:12 AM
To: 'A Mailing list for WIEN2k users'
Subject: [Wien] Suggestions on case.d45 file and command line options

 

 

Dear Prof Blaha and Wien2k users, 

I am trying to initialize a case for phonon calculations in Wien2k with
case.d45 file generated using Phonon software. I had created a 48 atom
supercell with 3 inequivalent atoms. The d45 file had 18 different
displacements, so it created 18 structure files 

I imported case.d45 file in the directory. 

My command options were the following 

Init_phonon_lapw 

It generates 18 different structure files 

It shows 

nn is executed next and you must then select proper RMT.

(Ignore at the moment any error messages about equivalent atoms).

 specify nn-bondlength factor: (usually=2) [and optionally dlimit (about
1.d-5)]

I enter 2 

It automatically gives warning and changes the number of equivalent atoms.
The 48 atom supercell changes to 25 atom cell. I also check the
case.outputnn file which shows 25 atoms 

A copy is shown here 

ATOM KIND:  44  OLD and NEW MULTIPLICITY:     1   0

 WARNING: MULT not equal. The new multiplicity is different from the old one

     ATOM INDEX:  44  OLD and NEW ATOM KIND:  44  23

 WARNING: ITYP not equal. The new type is different from the old one

 

 ATOM KIND:  45  OLD and NEW MULTIPLICITY:     1   0

 WARNING: MULT not equal. The new multiplicity is different from the old one

     ATOM INDEX:  45  OLD and NEW ATOM KIND:  45  24

 WARNING: ITYP not equal. The new type is different from the old one

 

 ATOM KIND:  46  OLD and NEW MULTIPLICITY:     1   0

 WARNING: MULT not equal. The new multiplicity is different from the old one

     ATOM INDEX:  46  OLD and NEW ATOM KIND:  46  25

 WARNING: ITYP not equal. The new type is different from the old one

 

 ATOM KIND:  47  OLD and NEW MULTIPLICITY:     1   0

 WARNING: MULT not equal. The new multiplicity is different from the old one

     ATOM INDEX:  47  OLD and NEW ATOM KIND:  47  24

 WARNING: ITYP not equal. The new type is different from the old one

 

 ATOM KIND:  48  OLD and NEW MULTIPLICITY:     1   0

 WARNING: MULT not equal. The new multiplicity is different from the old one

     ATOM INDEX:  48  OLD and NEW ATOM KIND:  48  25

 WARNING: ITYP not equal. The new type is different from the old one

 

Then it shows 

NN created a new CASE.STRUCT_NN FILE

0.049u 0.111s 0:13.87 1.0%      0+0k 0+0io 11pf+0w

cannot open display:

Run 'gedit --help' to see a full list of available command line options.

select RMT radii for atoms with RMT different from 2.0:

Enter: RMT and ONE atom-number range (e.g. 2.25 1-6, exit with ENTER-key
only)

 

Now I enter 

2.5 1-25 <Enter>

It still asks for more RMT values to atom numbers. I guess I am making a
mistake here. Can you please suggest what we have to enter here

 

Thanks again 

 

Suddhasattwa Ghosh 

 

 

  _____  

No virus found in this message.
Checked by AVG - www.avg.com
Version: 10.0.1170 / Virus Database: 1435/3343 - Release Date: 12/27/10

-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20101228/7f7bcc17/attachment.htm>