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Topics - umar

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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.

umar farooq

     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

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: object '' from LD_PRELOAD cannot be preloaded: ignored.
ERROR: object '' 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

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