WIEN2k (boltztrap, LDA+U, AMF, spin)
Автор: Abinitio Calculation
Загружено: 2016-07-04
Просмотров: 6339
Описание:
My setting Ueff is large. Please, set less Ueff.
□ calculation
1. [initialize_calc.]
[x kgen]
10,000 - 30,000 k-point
2. [run SCF]
check It-number 1
or
runsp_lapw -i 1 -orb (on Terminal)
3. cd $HOME/boltztrap-1.2.5/tests
4. mkdir case
5. cd case
6. cp $HOME/WIEN2k/case/case.struct .
cp $HOME/WIEN2k/case/case.energy .
-----
case.struct
case.energy (non-spin)
case.energyup, case.energydn (spin)
case.energyso (spin orbit coupling)
-----
7. cp $HOME/boltztrap-1.2.5/tests/LiZnSb.intrans case.intrans
or
cp $HOME/boltztrap-1.2.5/tests/CoSb3.intran case.intrans
-----------
Fermi eneregy
case.dos1 or case.output2
NE (Number of electron)
case.in2
----------
8. $HOME/boltztrap-1.2.5/src/x_trans BoltzTraP (non-spin)
$HOME/boltztrap-1.2.5/src/x_trans BoltzTraP -up (up spin)
$HOME/boltztrap-1.2.5/src/x_trans BoltzTraP -dn (down spin)
$HOME/boltztrap-1.2.5/src/x_trans BoltzTraP -so (spin orbit coupling)
9. case.trace
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