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### Messages - wring

Pages: 1 [2]
16
##### General Questions and Answers / Re: when I calculate density of states, the problem occurs
« on: April 2, 2009, 02:32 »
Thank you a lot!
I konw what mistake I make. I trust the manul.

17
##### 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!

18
##### 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

19
##### 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

20
##### 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!

21
##### 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?

22
##### General Questions and Answers / Re: MPI error: killed by signal 9
« on: January 7, 2009, 13:24 »
I use mpich-1.2.5. The commad is mpirun -np 3.
Thanks for your replies!

23
##### 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!

24
##### 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

Pages: 1 [2]