Messages

1

General Questions and Answers / How to caluclate charge density of ribbon or device

« on: June 26, 2012, 13:19 »

Dear sir,

           Please give me information about  caluclation of  charge density for ribbon


Thanking you sir,

Regards
Gundu.
 

2

General Questions and Answers / Problem in geometry optimizati​on

« on: May 14, 2012, 10:06 »

Dear sir ,
 
   Optimization of geometry with ATK-SE i use both Extended huckel and Slater koster and i run the program(ribbon edges terminated by chlorine molecule) terminated abnormally with warning message which is shown below

-- ** Back Engine Exception 530 : The configuration has atoms in (nearly) identical positions.
** Location : symmetryoperations.h:186
** Location : src/math/symmetryoperations.h:186
This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information.

----
Please find the attachment of I/p  and o/p script file
 
 
Regards
From,
S. Kiran Kumar,

3

General Questions and Answers / Problem in Geometry Optimization(Device)

« on: May 5, 2012, 06:05 »

Dear sir,

In geometry optimization(Device) with ATK-SE i run the program by using Extended Huckel model and program terminated unusally with warning message ,actually problem in caluclating trasmission sectrum only.warning message  which is shown below

Calculating Transmission   :

** Back Engine Exception 1 : Dimension mismatch
** Location : complexmatrix.cpp:287


This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information'.

Find the attachment of I/p script file
Please give information regarding this
Regards,
Gundu

4

General Questions and Answers / Problem in Geometry optimization

« on: May 3, 2012, 05:50 »

Dear sir,
 
In geometry optimization,with ATK-DFT i run the program by selecting various functional groups(LDA+U ,GGA+U LSDA+U) i face same problem even after increasing the Maximum points.Please give me detail information how to approach  with this functional  groups and adding I/p script of one of the program,please find attachment

5

General Questions and Answers / Problem in geometry optimization

« on: May 2, 2012, 05:38 »

Dear sir,

In geometry optimization, with ATK-DFT I run the program by selecting various functional group(LSDA,GGA,LDA+U ext.)  after some time program terminated abnormally with warning message when i chosen LDA+U,LSDA+U,GGA+U,MGGA, SGGA+U ,SMGGA. But in other case of LSDA , GGA,LDA i got good results please give information who to approach with this failure functional groups


thanking you sir

Regards
Gundu

6

General Questions and Answers / Geometry optimization in ATK-SE

« on: April 5, 2012, 09:00 »

 Dear sir,


         Today morning i run the program with Slater-Koster model by choosing DFTB and Hotbit separatly even though  i face same problem.If you don't mine sir,please sir once you run program for geometry optimization(Z-2-BNNR-clB-clN or Z-2-BNNR-clF-clF)  then you came to know what problem is there. Program i run in the morning that is terminated abnormally with worning message which is shown below

 +------------------------------------------------------------------------------+
| NanoLanguageScript execution started                                         |
+------------------------------------------------------------------------------+
+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 11.8.2 [Build 09819e5]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
+----------------------------------------------------------+
| Bulk Bravais lattice                                     |
+----------------------------------------------------------+
Type:
UnitCell

Lattice constants:

Primitive vectors:
u_1 =  2.000000e+01  0.000000e+00  0.000000e+00 Ang
u_2 =  0.000000e+00  2.504372e+01  0.000000e+00 Ang
u_3 =  0.000000e+00  0.000000e+00  2.461002e+00 Ang

+----------------------------------------------------------+
| Bulk: XYZ representation                                 |
+----------------------------------------------------------+
6
Bulk
  B   1.000000e+01  1.394272e+01  0.000000e+00
  N   1.000000e+01  1.110100e+01  0.000000e+00
  B   1.000000e+01  1.181143e+01  1.230501e+00
  N   1.000000e+01  1.323229e+01  1.230501e+00
 Cl   1.000000e+01  1.504372e+01  0.000000e+00
 Cl   1.000000e+01  1.000000e+01  0.000000e+00
Traceback (most recent call last):
  File "c:\users\hp\appdata\local\temp\2993216526250347.py", line 60, in <module>
    bulk_configuration.update()
  File ".\zipdir\NL\CommonConcepts\Configurations\AtomicConfiguration.py", line 471, in update
  File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 141, in _update
  File ".\zipdir\NL\Calculators\BulkCalculatorInterface.py", line 129, in _upgrade
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\SlaterKosterCalculator.py", line 230, in _customUpgrade
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Builders\AbstractSlaterKosterBuilder.py", line 24, in loadAndCheckBasis
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 70, in table
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 147, in __load
  File ".\zipdir\NL\Calculators\SlaterKosterCalculator\Parameters\SlaterKosterDirectory.py", line 302, in _onsiteFilenamesFromElementsList
NL.ComputerScienceUtilities.Exceptions.NLValueError: The Slater-Koster parameters file B.elm was not found.
The full file path should be: C:\Program Files (x86)\Quantumwise\atk-11.8.2\atkpython\bin\..\..\atkpython\share\tightbinding\B.elm

+------------------------------------------------------------------------------+
| NanoLanguageScript execution finished                                        |
+------------------------------------------------------------------------------+
thanking you sir

Regards
khatri

7

General Questions and Answers / Re: optimization problem in ATK-SE

« on: April 4, 2012, 13:11 »

Thank you sir for given information

8

General Questions and Answers / optimization problem in ATK-SE

« on: April 4, 2012, 07:46 »

Dear sir,

In geometry optimization of boronnitride nano ribben(BNNR) for edge functionalization(cl2,F2) with ATK-SE(11.8.2), i run the program by using Extended Huckle and Slater-koster models seperately by choosing the various poisson solver(FFT,FFT2D,Multi-grid) without NO-SCF iteratrion after some time program terminated  abnormally with worning message,i am sending this message  given below

"This application has requested the Runtime to terminate it in an unusual way.
Please contact the application's support team for more information."

Thanking you sir

Regards
khatri

9

General Questions and Answers / Re: Optimize geometry

« on: March 29, 2012, 08:12 »

Dear sir,

           In geometry optimization of BNNR(boron nitride nanoribben) with ATK-SE(11.8.2), i use Huckul's method and slater-koster methods seperataly for functionalizing the edges of ribbens with different chemical groups such as F2(flourine molecule ), select the h-boron and h-nitrogen in Huckul basis set with weitghing scheme of wolfberge and without choosing No SCF iteration and the run program, after some time i found that program terminated itself with completion  please me give detail regarding this problem, if any other method to approch for fuctionlizing edges of nano-ribben please suggest me

regards
khatri