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about the calculate precision
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Topic: about the calculate precision (Read 2676 times)
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desperadp
Regular QuantumATK user
Posts: 5
Reputation: 0
about the calculate precision
«
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.
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zh
Supreme QuantumATK Wizard
Posts: 1141
Reputation: 24
Re: about the calculate precision
«
Reply #1 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
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desperadp
Regular QuantumATK user
Posts: 5
Reputation: 0
Re: about the calculate precision
«
Reply #2 on:
March 5, 2013, 06:10 »
Thank you very much. I will have a try!
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