QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: njuxyh on May 2, 2013, 04:54

Title: ATK error of a spin configration of carbon chain-gnrs system
Post by: njuxyh on May 2, 2013, 04:54

i am doing a scf calcualtion of a carbon chain-gnrs sysyem with spin-configuration. but the error comes :


# sc 15 : Fermi Energy =   -0.29591 Ry  Etot = -3923.57173 Ry  dRho =  4.5092E-03  dEtot =  7.4271E-06 Ry
# ----------------------------------------------------------------
# TwoProbe Calculation
# ----------------------------------------------------------------
# sc  0 : q =  858.01144 e
# sc  1 : q =  862.08559 e  dRho =  1.6332E+02
Traceback (most recent call last):
  File "<string>", line 632, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Traceback (most recent call last):
  File "<string>", line 632, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Traceback (most recent call last):
  File "<string>", line 632, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Traceback (most recent call last):
  File "<string>", line 632, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Traceback (most recent call last):
  File "<string>", line 632, in ?
ATKError: inverse(DZMatrix const &) : Could not LU factorize!
Traceback (most recent call last):

i tried to find the reasons as mentioned before in the forum. firstly the geometry configurations, so i do a test calcualtion without spin. but the results is : 
ATKError: Exceeded maximum number of self-consistent iterations.   But the scf step is setted
200, it is enough. so  i think it is the geometry problem. the central scatter region and electrode are both relaxed   

but i check the geometry in  the vnl, it is ok.
so i can not find what is the problem  with this configuration.

i attacked the script  in the scf  calculation without spin, anyone would help me, i would be aprreciated. i used the version is ATK 2008

thanks very much                             

Title: Re: ATK error of a spin configration of carbon chain-gnrs system
Post by: Anders Blom on May 2, 2013, 12:08

We can't offer any real support on ATK 2008, it's a 5-year old discontinued product. Looking quickly at your system I think the problem could be related to the atoms with negative Z coordinates in the central region. It's a good idea to always center the coordinates of both the electrodes and central region before joining them into a device, such that you don't have atoms at the edges of the cell, i.e. not at Z=0 or Z=1 (in fractional coordinates).

Title: Re: ATK error of a spin configration of carbon chain-gnrs system
Post by: njuxyh on May 3, 2013, 14:53

the error is not caused the atomic position <0.
because i just put all the atom inside the cell.
the error is the same.

so any one could help me put this structure into the latest version,and see the result?

thanks very much!