QuantumATK Forum

QuantumATK => General Questions and Answers => Topic started by: desperadp on March 4, 2013, 11:28

Title: about the calculate precision
Post by: desperadp on March 4, 2013, 11:28

hey, firstly, thanks for your help. The default value format of Transmission is x.xxxx(E-4) in *.run file. If I need to show the more higher accuracy, E-15 or even small, how can I do it? Thanks.

Title: Re: about the calculate precision
Post by: zh on March 5, 2013, 00:53

The data of transmission spectra can be exacted and printed out by your own defined format. As example is demonstrated in
http://quantumwise.com/documents/manuals/latest/ReferenceManual/index.html/examples/li_h2_li_trans.py

see part of them as below
# Print out all k-dependent transmission coefficients
data = transmission_spectrum.transmission()
energies = transmission_spectrum.energies()
kpoints = transmission_spectrum.kpoints()
spins = ["Up", "Down"]
print data
for s in range(len(data)):
    print "Transmission coefficient of spin component ", spins
    for i in range(data.shape[0]):
        print 'Transmission at energy = %12.6f eV' % (energies.inUnitsOf(eV))
        print '      kx         ky      transmission '
        for j in range(data.shape[1]):
            print '%10.4f %10.4f %16.6e' % \
                  (kpoints[j][0],kpoints[j][1],data[j])
        print

Title: Re: about the calculate precision
Post by: desperadp on March 5, 2013, 06:10

Thank you very much. I will have a try!