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Messages - wring

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Thank you a lot!
     I konw what mistake I make. I trust the manul.

When I calculate density of states, I met the problem,
traceback (most recent call last):
  File "", line 18, in ?
    print energies.inUnitsOf(eV),'\t',dos[0,i],'\t',dos[1,i]
TypeError: float argument required
   I use the file, such as ,
from ATK.TwoProbe import *
density_of_states = calculateDensityOfStates(
    self_consistent_calculation = scf_calc,
    energies = numpy.arange(-5,5,0.1)*electronVolt
energies = density_of_states.energies()
dos = density_of_states.densityOfStates()
if len(dos.shape)==2:
    # spin-polarized
    print '                   Density of states'
    print 'Energy (eV)     Spin-up       Spin-down'
    print '------------------------------------------'
    for i in range(len(energies)):
        print "%g\t%g\t%g" % ( energies.inUnitsOf(eV),dos[0,i],dos[1,i] )
    print 'Energy (eV)     Density of states'
    print '-----------------------------------'
    for i in range(len(energies)):
        print "%g\t%g" % ( energies.inUnitsOf(eV),dos )
     Do you tell me what mistakes I make when I calcualte the DOS? Thanks very much for your reolies!

   When I finish the scf prosess,I go on calculating the curve of I-V.But it gives this error:Warning: invalid value encountered in double_scalars.I make sure that the convergence is suit for my setup.
   Thank you for your replies!

I want to know how many magnetic atoms ATK-2008.02 can calculate?  ???

Moderator edit: New topic after split

When I use the 3*3 fcc Au bulk electrode,the calculation of the electrode and equvilatent bulk goes on very well, but the calculation of the two-probe doesn't carry out.It accurs the next error:
raceback (most recent call last):
  File "<string>", line 80, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!

 Why ?
 Thank you for your replies!

I want to know the difference between nano electrode and bulk electrode,that is ,how it deals with the vacuum in nano electrode unitcell. Which requires more better hardware?

I use mpich-1.2.5. The commad is mpirun -np 3.
 Thanks for your replies!

General Questions and Answers / Re: question
« on: January 7, 2009, 09:24 »
Yes.I run the calculation with parallel for 3 cpus.This question occurs when the electrode's calculation 
finishes and two probe's calculation doesn't come out. I even don't see sc=0.
   Thank you for your replies!

General Questions and Answers / MPI error: killed by signal 9
« on: January 6, 2009, 02:54 »
Hi everyone!
  When I calculate the Cobalt cluster ,I meet the error:rank 1 in job 34  n7_37676   caused collective abort of all ranks   exit status of rank 1: killed by signal 9. Why this error occurs? Is it because of the hardware of my computer?
   Thank you for your replies!

Moderator edit: Updated subject to improve clarity and enable searching

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