Messages

106

Scripts, Tutorials and Applications / Re: Function for calculating Projected Density of States

« on: January 21, 2010, 20:03 »

Hi,
I used this script to calculate the DOS for a molecule and I get  a few values that are negative, is that possible, or did I do something wrong?


# -----------------------------------------------------------------------------
# Density Of States
# -----------------------------------------------------------------------------
# Energy (eV)   DOS (1/eV)
        -1.00      -0.0034
        -1.00      -0.0034
        -0.99      -0.0034
        -0.99      -0.0028
        -0.98       0.0129
        -0.98      -0.0021
        -0.98      -0.0027
        -0.97      -0.0028
        -0.97      -0.0029
        -0.96      -0.0029
        -0.96      -0.0028
        -0.96      -0.0028
        -0.95      -0.0027
        -0.95      -0.0027
        -0.94      -0.0026
        -0.94      -0.0025
        -0.94      -0.0023
        -0.93      -0.0022
        -0.93      -0.0020
        -0.92      -0.0017
        -0.92      -0.0014
        -0.92      -0.0011
        -0.91      -0.0006
        -0.91      -0.0000
        -0.90       0.0007
        -0.90       0.0018
        -0.90       0.0033
        -0.89       0.0057
        -0.89       0.0097
        -0.88       0.0181
        -0.88       0.0469
        -0.88      35.3636
        -0.87      64.2922
        -0.87      81.2093
        -0.86      93.0420
        -0.86     101.7001

107

General Questions and Answers / restarting a job

« on: January 20, 2010, 18:25 »

Hi,
I have a problem where my job will stop calculating data but it looks like it is still running the iterations look like this.
   
   # sc 42 : q =  978.40985 e  dRho =  1.2337E-01
  # Mulliken Population for sc 42
  # sc 43 : q =  977.95166 e  dRho =  8.9629E-02
   # Mulliken Population for sc 43
   # sc 44 : q =  977.60230 e  dRho =  1.0240E-01
    # Mulliken Population for sc 44
    # sc 45 : q =  977.71758 e  dRho =  3.5024E-02
    # Mulliken Population for sc 45
     # sc 46 : q =  977.48554 e  dRho =  4.1458E-02
    # Mulliken Population for sc 46
    # sc 47 : q =  977.65571 e  dRho =  2.8185E-02
    # Mulliken Population for sc 47
    # sc 48 : q =  977.64904 e  dRho =  5.1071E-03
    # Mulliken Population for sc 48
     # sc 49 : q =  977.64654 e  Etot = -3412.73662 Ry  dRho =  6.9943E-03

 It stops calculating after the 49 iteration. I think it may be a memory problem with our cluster. My question is I still have the .nc file and i had trouble restarting the job and having print out the same way.

This is my script file
 
from ATK.TwoProbe import *
from ATK.MPI import processIsMaster

# Generate time stamp
if processIsMaster():
    import platform, time
    print '#',time.ctime()
    print '#',platform.node(),platform.platform()+'\n'

# Opening vnlfile
if processIsMaster(): file = VNLFile('twoprobe.vnl')








if processIsMaster(): nlPrint(two_probe_method)

# Restore self consistent calculation from check point file
oldscf = restoreSelfConsistentCalculation(
    filename = 'gc_0_4_bias.nc'
)

runtime_parameters = runtimeParameters(
    verbosity_level = 10,
    checkpoint_filename = 'gc_0_4_bias2.nc'
)

# Perform self-consistent field calculation
scf = executeSelfConsistentCalculation(
    twoprobe_configuration,
    two_probe_method,
    runtime_parameters = runtime_parameters,
    initial_calculation = oldscf,
)


Thanks Jacob

108

General Questions and Answers / Re: Disagree of the transmission spectrum and the current

« on: January 12, 2010, 23:55 »

Hi,
When integrating for the current are the limits from -VL to +Vr., or from -|VL+Vr|/2 to |VL+Vr|/2, or is it something completely different

Jacob