Messages

1

General Questions and Answers / Re: Back ground charge and the corrections in the charged systems

« on: December 16, 2014, 13:06 »

 it mean that
AtomicCompensationCharge((Silicon, compensation_charge)
will assign the compensation charge only to the Silicon atoms, it nothing to do with the volume of the vint cell ..  Volume or Area is just the  matter of calculation of concentration, am i right ?
thanks

2

General Questions and Answers / Re: Back ground charge and the corrections in the charged systems

« on: December 16, 2014, 06:36 »

dear sir,
 Actually i have to simulate the nano-ribbon.
 it seems that in this case the charge will be distributed all in the space (unit cell) which is mostly empty, in ribbon care ?
is it good options ?
I think that I need to add the background only surrounding the atoms.
 
thanks,


umar farooq

3

General Questions and Answers / Back ground charge and the corrections in the charged systems

« on: December 10, 2014, 14:08 »

Dear all,
     when we apply the net chareg in quantum-wise do we have the same amount of background charge to neutralized it.
   as far as i know about SIESTA when we apply the net charge (NetCharge = 1 ) there have two things
1. the Madelung correction
2. applying the SimulateDoping .true.
    the Madelung correction  term (automatically applied) only can be applicable for the (SC, BCC, and FC).
    the 2nd option we use as to simulate the impurity..
  (Infect I am confused about SIESTA also)
What we have here in quantum-wise can some body help me

when we are giving the net charge is background charge is applied automatically.
is there any correction terms ?
what is the theory ?  is there any reference ie.  tutorial or some background theory manual.

cheers 
umar farooq

4

Links to Resources and Publications / Charged system calculation theory

« on: December 9, 2014, 14:07 »

Dear all,
     when we apply the net chareg in quantum-wise do we have the same amount of background charge to neutralized it.
   as far as i know about SIESTA when we apply the net charge (NetCharge = 1 ) there have two things
1. the Madelung correction
2. applying the SimulateDoping .true.
    the Madelung correction  term (automatically applied) only can be applicable for the (SC, BCC, and FC).
    the 2nd option we use as to simulate the impurity..
  (Infect I am confused about SIESTA also)
What we have here in quantum-wise can some body help me

when we are giving the net charge is background charge is applied automatically.
is there any correction terms ?
what is the theory ?  is there any reference ie.  tutorial or some background theory manual.

cheers  
umar farooq

5

Links to Resources and Publications / where i can find the total magnetic moment

« on: December 3, 2014, 02:39 »

dear,
     when i am running the spin polarization  calculation i can not find the total magnetic spin of the system.  Off-course i can use the baanalysis ----> Mullliken population, but it gives the magnetic moment of the individual atoms. i have to do the work to calculate the total magnetic moment, which is important to get the initial picture of the system.


where and how can  i find it ?


umar farooq

6

General Questions and Answers / Re: installation or configuration problem

« on: November 11, 2014, 03:45 »

thanks,
you are right
it is older

umar@spin-hong:~> gcc --version
gcc (GCC) 4.1.2 20070115 (SUSE Linux)
Copyright (C) 2006 Free Software Foundation, Inc.
This is free software; see the source for copying conditions.  There is NO
warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
should i try to upgrade it ?


umar

7

General Questions and Answers / Re: installation or configuration problem

« on: November 10, 2014, 03:10 »

thanks for your responce
yes you are right

umar@spin-hong:/lib64> cat /etc/*-release
LSB_VERSION="core-2.0-noarch:core-3.0-noarch:core-2.0-x86_64:core-3.0-x86_64"
SGI ProPack 6 for Linux, Build 600r3-0806301321
SGI ProPack 6 for Linux, Build 600r3-0806301321
SUSE Linux Enterprise Server 10 (x86_64)
VERSION = 10
PATCHLEVEL = 2


so i can not use it on this Linux VERSION ?
what you suggest ?

 

8

General Questions and Answers / Re: installation or configuration problem

« on: November 7, 2014, 16:10 »

yes now only this is the problem

/home/umar/QuantumWise/VNL-ATK-2014.1/bin/vnl: line 11: 24790 Floating point exception$EXEC_DIR/vnl_exec $*

9

General Questions and Answers / Re: installation or configuration problem

« on: November 7, 2014, 07:15 »

and i have tried to installed the  64 bit linux version

10

General Questions and Answers / Re: installation or configuration problem

« on: November 7, 2014, 06:54 »

dear
this system is consists of four nodes each having 8 CPU.
all system information is in file  attached.

Linux version is 
 uname -a
[/b]Linux spin-hong 2.6.16.60-0.21-smp #1 SMP Tue May 6 12:41:02 UTC 2008 x86_64 x86_64 x86_64 GNU/Linux[/b]

thanks
umar farooq

11

General Questions and Answers / installation or configuration problem

« on: October 10, 2014, 08:54 »

dear all,
my lab is going to buy the Quantum ATK, so now i have installed the Quantum ATK , installation is ok on this sarver when trying to run VNL i am getting this msg
 

 ERROR: ld.so: object 'libGLU.so' from LD_PRELOAD cannot be preloaded: ignored.
ERROR: ld.so: object 'libGLU.so' from LD_PRELOAD cannot be preloaded: ignored.
/opt/QuantumWise/VNL-ATK-2014.0/bin/vnl: line 9: 24128 Floating point exception$EXEC_DIR/vnl_exec $*

so i can not figure out  this
I am very new in ATK but we have to work on a project and  i have short time
plz if you can help me

umar farooq
PHD student at Pukyoung national university
Korea