Dear Prof. Peter Blaha,
Thank you for your suggestion for summing up eigenvalues!
But something still puzzle me. After soc, I find the eigenvalues in
case.energyso or case.help_files of spin-up and spin-down keep the same
value, while the values given in the last line of case.scf2_up/dn are
SO mixes spin up and down, thus there are the same eigenvalues in the up/dn
files.
However, one eigenvalue may contain 90% spin-up, but only 10% spin-dn
Am 16.12.2010 04:00, schrieb Bin Shao:
Dear Prof. Peter Blaha,
Thank you for your suggestion for summing up eigenvalues!
But
In the case.norm* files
Am 16.12.2010 08:16, schrieb Bin Shao:
Dear Prof. Peter Blaha,
Thank you for your reply!
where to find the weight of spin-up and spin-dn? I compared E and WEIGHT
of spin-up and spin-dn, but they keep the same values.
Please give me some suggestions, thank you!
Dear all,
According the force theorem method, we can calculate MAE by the following
steps in wien2k:
1. nosoc-scf
2. x lapwso -up
3. x lapw2 -so -up/dn
4. add SUM of EIGENVALUE of spin-up and that of spin-dn
5. get the difference of the above value with different directions of
Dear Prof. Peter Blaha,
Thank you for your quick reply!
I recheck the description of input file of lapw2 in UG and note the efmod.
But how to sum up eigenvalues at one single k-point in wien2k, can you give
me some suggestions?
On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha
pblaha at
The weight files as well as the help files (option -help) contain the
integration weights
for each k-point and eigenvalue.
Am 10.12.2010 09:30, schrieb Bin Shao:
Dear Prof. Peter Blaha,
Thank you for your quick reply!
I recheck the description of input file of lapw2 in UG and note the
Dear Prof. Peter Blaha,
Thank you for your suggestion!
I check the help file and find the weight, the following is the
eigenvalue at GAMMA point and the Fermi energy is 0.61087 Ry.
BAND# 50 E= 0.60975 WEIGHT= 0.0090090
L= 00.00443 0.004 0.000 0.000 0.000 0.000
No, the weights are not always constant for a given k-point, but they could.
However, they can also change, can even be negative (TETRA with Bl?chl
corrections) and eigenvalues
above EF may have quite a large weight because of the integration.
The sum of all weights should give the number of
Thank you very much! I'll recheck my files.
If I just give one single k-point in the case.klist, whether I would get
sum of eigenvalue in the case.scf2 file after rerunning lapw2?
On Fri, Dec 10, 2010 at 9:55 PM, Peter Blaha
pblaha at theochem.tuwien.ac.atwrote:
No, the weights are not always
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