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Topics - wring

Pages: [1]
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.
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 ?

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?