Messages

1

General Questions and Answers / Re: VNL Classsic view on retina macbook

« on: August 2, 2016, 16:29 »

Thanks so much I deleted the .vnl setting and now it works

2

General Questions and Answers / Re: VNL Classsic view on retina macbook

« on: August 2, 2016, 16:10 »

Hello Martin

Thanks so much for your help. However  VNL on my computer does not show that starting menu on your screenshot.
 VNL on my computer start loading the files on the project  foldes as I show on the attached  and then goes directly to the "project view".  Could you tell me What setting I should  change to initialize VNL with the menu that your posted above


Thanks,

3

General Questions and Answers / VNL Classsic view on retina macbook

« on: August 1, 2016, 21:58 »

Hello Guys,

I would like to use VNL with the classic view on my retina macbook, but it does not show that option on the view- menu. Do you know how can I switch from project view to classic view.

I attached a screenshot of vnl.

Thanks,

4

General Questions and Answers / Re: Band structure GaAs Huckel

« on: May 1, 2014, 03:07 »

Thank You so much for Your answer Dr Blom.

5

General Questions and Answers / Re: Band structure GaAs Huckel

« on: April 23, 2014, 20:38 »

Hi Dr Blom,

Have you had a chance to look at why the value of energy value for GaAS with Extended Huckel method  is different than empirical values?


Thank You

6

General Questions and Answers / Band structure GaAs Huckel

« on: April 15, 2014, 23:45 »

Hello guys,

I am interested in getting the band structure for GaAs using extended Huckel and Cerda-GW parameters; I calculated an energy gap of 1.203 eV, which is significantly lower than the experimental value. Do you have any idea what might cause this error?

Thank you

7

General Questions and Answers / Si Band structure problem

« on: October 2, 2012, 15:27 »

Hello,

I would like to calculate  the band structure for Si Bulk in different routes and I defined the Silicon structure lattice by the unit vectors a,b,c
as it shows in the script. In this way,  the band structure can only be calculated in the "G" and "X" direction. However, if I define my lattice
as:
lattice=FaceCenteredCubic(5.4306*Angstrom)

It calculates the band structure for more directions  as 'W', 'L',  'K',  'U' 
Could you please explain me why I cannot include this routes when I define the lattice by unit vectors.

Thank You

8

General Questions and Answers / Re: Gaussian Cube Files

« on: September 13, 2012, 01:45 »

It worked pretty well

Thank you Anders

9

General Questions and Answers / Re: Gaussian Cube Files

« on: September 12, 2012, 22:04 »

Hello

I am using the script posted here for a bloch function in a silicon structure  getting in atk 12.2.2 (bloch.cubeR.dat)
and I got this result.  Do you know what I have to change in the script to get the xyz arrange?

Thank you

+------------------------------------------------------------------------------+
|                                                                              |
| Atomistix ToolKit 12.2.2 [Build 144eba5]                                     |
|                                                                              |
+------------------------------------------------------------------------------+
Traceback (most recent call last):
  File "cube_rev_eng.py", line 25, in <module>
    header_data[0].append(int(line[0:5].strip()))
ValueError: invalid literal for int() with base 10: ''[/font][/glow]

10

General Questions and Answers / Re: Semicore Pseudopotential

« on: December 15, 2011, 23:17 »

Ok but I was confuse because in the file
/share/pseudopotentials/normconserving/HGH/
exist a file LA.GGAPBE.11.zip and in
atkpython/examples$ vi HGHLDABasis.py
the lanthanum is listed too

Thanks

11

General Questions and Answers / Semicore Pseudopotential

« on: December 15, 2011, 20:03 »

Hello

I am running a structure with Lanthanum for GGA and LDA
exchange correlation function as:

for LDA
#----------------------------------------
# Basis Set
#----------------------------------------
basis_set = [
       HGHLDABasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized
   ]
and for GGA

HGHGGAPBEBasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized

and I got a error message
" HGHLDABasis.Lanthanum_HGH_11_DoubleZetaDoublePolarized,
AttributeError: 'module' object has no attribute 'Lanthanum_HGH_11_DoubleZeta' "
 
Could you help me to solve this error?


Thanks

12

General Questions and Answers / Warning Message

« on: November 29, 2011, 14:35 »

Hello

I was doing a DFT transport calculation and I got a message in the output file as:

################################################################################
# WARNING                                                                      #
#                                                                              #
# The computed multigrid residual is greater than the required accuracy.       #
#                                                                              #
# Computed residual :   1.81808e-12                                            #
# Required accuracy :   1.00000e-12                                            #
#                                                                              #
################################################################################

What parameter I should increase to reach the require accuracy?
the mess cut off?
k points or another one?


Thanks for your Help

13

General Questions and Answers / Question about Gate Voltage atk 11.08

« on: November 26, 2011, 00:55 »

Hello

I would like to study the transmission to different gate voltage. making use
extended huckel calculator. I defined my configuration (attached)
and I fallow the manual [/tutorials/latest/GrapheneDevice/index.html/chap.further.html#chap.further.sect1.both]
and I got this message

File "confvg.py", line 2, in <module>
    device_configuration = nlread('conf.nc', object_id='gID000')[0]
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 285, in nlread
  File "./zipdir/NL/IO/NLSaveUtilities.py", line 689, in nlreadDeviceConfiguration
  File "./zipdir/NL/NanoLanguage/ScopeExecuter.py", line 58, in execute
NL.ComputerScienceUtilities.Exceptions.NLScopeExecutionError: Unit missing - please check input.

Thanks for your help !!

14

General Questions and Answers / Re: Gaussian Cube Files

« on: September 27, 2011, 22:26 »

Thanks for your answer, now I understand better
how is arranged the Gaussian cube file, however
I tried to use the file cube_rev_eng.py to convert my cube file
into a x,y,z file, but it does not work.
I attached my cube file produced by ATK
 

15

General Questions and Answers / Re: Gaussian Cube Files

« on: September 26, 2011, 22:14 »

  In my specif case I got a cube file with the header
 
     0 0.000000e+00 0.000000e+00 0.000000e+00
   17 2.369151e-01 1.367830e-01 0.000000e+00
   17 2.369151e-01-1.367830e-01 0.000000e+00
  132 0.000000e+00 0.000000e+00 2.863223e-01

-4.80474e-01 -4.72573e-01 -4.51097e-01 -4.19110e-01 -3.80846e-01 -3.40833e-01 .......

It means that the effective potential should be the  other lines.
In that way,  the  first values are the potential in (0.0,0)
and x will be increase 2.369151e-01,  Y  1.367830e-01 and
Z 2.863223e-01. in that way the second term  points will be the effective potential in which point?


Thanks