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Topics - wring

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This is the self-consistent output file.

# ----------------------------------------------------------------
# TwoProbe Calculation
# ----------------------------------------------------------------
# sc  0 : q =  512.00000 e
# sc  1 : q = 3131.32021 e  Ebs =        nan Ry  dRho =  5.3144E+02
# sc  2 : q = 3013.32101 e  Ebs =        nan Ry  dRho =  1.4456E+02
The total number of electrons of the two-probe system is 512. But why it changes to 3131.32021, when it runs the second self-consistent loops.
How to solve this problem?

General Questions and Answers / It's memory's question
« on: December 22, 2009, 01:22 »
     rank 15 in job 1  cu108-ib_38172   caused collective abort of all ranks
     Is this question cased by the litter memory? In every cpu, the memory is about 3Gb.

    when I apply 1 voltage gated bias to the central region, the scf calculation is not coverged. Why it happens?  The possible reason.

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?

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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