Topics

1

General Questions and Answers / Why the number of electrons is so large

« on: October 11, 2011, 12:18 »

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?

2

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.

3

General Questions and Answers / the converge problem when using gatedtwoprobemethod

« on: August 25, 2009, 03:39 »

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

4

General Questions and Answers / when I calculate density of states, the problem occurs

« on: April 1, 2009, 04:39 »

When I calculate density of states, I met the problem,
traceback (most recent call last):
  File "dos.py", 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] )
else:
    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!

5

General Questions and Answers / Warning: invalid value encountered in double_scalars

« on: February 19, 2009, 08:59 »

Hello,
   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!
                                 wring
                                 2.19

6

General Questions and Answers / how many magnetic atoms can ATK calculate?

« on: February 16, 2009, 09:33 »

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

Moderator edit: New topic after split

7

General Questions and Answers / ATKError: inverse(DZMatrix const &) : Could not LU factorize!

« on: January 9, 2009, 09:30 »

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!

8

General Questions and Answers / Vacuum in nano electrode unitcell

« on: January 8, 2009, 03:13 »

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?

9

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