calculations are finished partialy

[Roc]

Dear everyone,

when I calculate my two-probe system, one strange thing happens. I have successfully obtained the transport properties from 0 to 1.2V, including Total energy, Transmission coefficients, Transmission eigenstates, Transmission eigenvalues, and Transmission spectrum. While at 1.3V,  
the job is finished without calculating the Transmission eigenstates, Transmission eigenvalues, and Transmission spectrum.(all the parameters are the same from 0 to 2.0V). The end of the .out file is as follows.  thank you very much!

# ----------------------------------------------------------------
# Total Energy           = -57955.8133 eV
# Potential Energy       = -57955.8133 eV
# Ion Kinetic Energy     = 0.0000 eV
# ----------------------------------------------------------------
# NumOrb: Energy of system
# ----------------------------------------------------------------
# Charge                  = 636.5473
# Band Structure Energy   = -4711.1567 eV
# ----------------------------------------------------------------
# El. Kinetic Energy      = 33326.2244 eV
# NL Energy               = -27236.4266 eV
# dEna                    = -547.2404 eVTotal
# dUscf                   = 4715.1972 eV
# XC Energy               = -29262.3599 eV
# ENA                     = 9545.7728 eV
# Eions                   = -48496.9808 eV
# ----------------------------------------------------------------
# Electron kinetic energy = 33326.2244 eV
# Electrostatic energy    = -62019.6777 eV
# Exchange-corr. energy   = -29262.3599 eV
# ----------------------------------------------------------------
# Total potential energy  = -57955.8133 eV
# ----------------------------------------------------------------
Total energy
-57955.8132739 eV
[ 0.04129895  0.30779887  0.30747487  0.04129895  0.23893055  0.41008104
  0.27410268  0.23893055  0.23916114  0.2739539   0.41003894  0.23916114
  0.04129895  0.30779887  0.30747

[zh]

The possible reasons:
i). Since transmission spectra calculations was carried out for the bias voltage in step of 0.1 V  from 0 to 1.2 V,  the '.nc' files may run out of your disk space if the size of each '.nc' file is huge.
ii). Your job may be broken due to the accidental power shut-off or the kill command.

To find out the exact reason quickly, you had better paste your input script file here. 

[zh]

Total energy
-57955.8132739 eV

What is the sequence for computing the total energy, transmission eigenstates, transmission eigenvalues, and transmission spectrum?
[quote
[ 0.04129895  0.30779887  0.30747487  0.04129895  0.23893055  0.41008104
  0.27410268  0.23893055  0.23916114  0.2739539   0.41003894  0.23916114
  0.04129895  0.30779887  0.30747[/b]
[/quote]
What do these numerical values  stand for? " transmission eigenvalues" or others?

[Roc]

Dear zh,
    thank you for your replies!
    Maybe, these problems of disk space (the available space on my local hard disks is about 8.9GB) and power shut-off or the kill command can be eliminated.
   I have uploaded this script produced by VNL (I have juggled with it  ).
you can give the diagnosis of this script and tell me the errors if some parameters are not appropriate. Thank you very much!

[zh]

Maybe, you should check whether the self-consistent calculation for the bias voltage of 1.3 V is converged or not. That is to say, maybe the iteration steps reach the specified value, but the self-consistent calculation is not converged.

[Roc]

Dear Zh,
    Oh, now I have uploaded the out file(the end of this file). It shows that the self-consistent calculation for the bias voltage of 1.3 V is converged at 48th step. Another, I think if the DFT SC calculation is not converged it will not give any physical properties in the out file including the current, DOS, Energy Spectrum, and Total energy, etc.
   Thank you for you attention and patient. We should keep it warm and give any possible reason.

[zh]

Sorry, I can not access your input script file and output file. So I can't dig further into your problem. If possible, could you past them in a personal message of this forum and send it to me?