Thank you very much! I'll recheck my files.<br><br>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?<br><br><div class="gmail_quote">
On Fri, Dec 10, 2010 at 9:55 PM, Peter Blaha <span dir="ltr"><<a href="mailto:pblaha@theochem.tuwien.ac.at">pblaha@theochem.tuwien.ac.at</a>></span> wrote:<br><blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
No, the weights are not always constant for a given k-point, but they could.<br>
However, they can also change, can even be negative (TETRA with Blöchl corrections) and eigenvalues<br>
above EF may have quite a large weight because of the integration.<br>
<br>
The sum of all weights should give the number of valence electrons.<br>
<br>
Eg. for a simple tic test I get:<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.86727<br>
BAND# 1 E= -3.26258 WEIGHT= 0.0312500<br>
BAND# 2 E= -1.49651 WEIGHT= 0.0312500<br>
BAND# 3 E= -1.49651 WEIGHT= 0.0312500<br>
BAND# 4 E= -1.49651 WEIGHT= 0.0312500<br>
BAND# 5 E= -0.08469 WEIGHT= 0.0312500<br>
BAND# 6 E= 0.92224 WEIGHT= 0.0257860 above EF, but still large w<br>
BAND# 7 E= 0.92224 WEIGHT= 0.0257860<br>
BAND# 8 E= 0.92224 WEIGHT= 0.0257860<br>
BAND# 9 E= 0.99313 WEIGHT=-0.0000651 negative w !<br>
BAND# 10 E= 0.99313 WEIGHT=-0.0000651<br>
BAND# 11 E= 0.99313 WEIGHT=-0.0000651<br>
BAND# 1 E= -3.25813 WEIGHT= 0.2500000<br>
BAND# 2 E= -1.52461 WEIGHT= 0.2500000<br>
BAND# 3 E= -1.49897 WEIGHT= 0.2500000<br>
BAND# 4 E= -1.49897 WEIGHT= 0.2500000<br>
BAND# 5 E= 0.02466 WEIGHT= 0.2500000<br>
BAND# 6 E= 0.64700 WEIGHT= 0.2504040<br>
BAND# 7 E= 0.72336 WEIGHT= 0.2535309 close to EF larger w than below<br>
BAND# 8 E= 0.72336 WEIGHT= 0.2535309<br>
BAND# 9 E= 1.01544 WEIGHT=-0.0008899<br>
BAND# 10 E= 1.01544 WEIGHT=-0.0008899<br>
BAND# 1 E= -3.25364 WEIGHT= 0.1250000<br>
BAND# 2 E= -1.55117 WEIGHT= 0.1250000<br>
BAND# 3 E= -1.50157 WEIGHT= 0.1250000<br>
BAND# 4 E= -1.50157 WEIGHT= 0.1250000<br>
BAND# 5 E= 0.20974 WEIGHT= 0.1250000<br>
BAND# 6 E= 0.39818 WEIGHT= 0.1250000<br>
BAND# 7 E= 0.62467 WEIGHT= 0.1250000<br>
BAND# 8 E= 0.62467 WEIGHT= 0.1250000 all w constant<br>
BAND# 1 E= -3.25671 WEIGHT= 0.1875000<br>
BAND# 2 E= -1.52182 WEIGHT= 0.1875000<br>
BAND# 3 E= -1.50556 WEIGHT= 0.1875000<br>
BAND# 4 E= -1.50556 WEIGHT= 0.1875000<br>
BAND# 5 E= 0.03641 WEIGHT= 0.1875000<br>
BAND# 6 E= 0.58861 WEIGHT= 0.1879710<br>
BAND# 7 E= 0.80969 WEIGHT= 0.1865482<br>
BAND# 8 E= 0.83200 WEIGHT= 0.1019824<br>
BAND# 9 E= 0.83200 WEIGHT= 0.1019824<br>
BAND# 1 E= -3.25227 WEIGHT= 0.7500000<br>
BAND# 2 E= -1.54015 WEIGHT= 0.7500000<br>
BAND# 3 E= -1.51595 WEIGHT= 0.7500000<br>
BAND# 4 E= -1.50813 WEIGHT= 0.7500000<br>
BAND# 5 E= 0.13902 WEIGHT= 0.7500000<br>
BAND# 6 E= 0.52475 WEIGHT= 0.7500000<br>
BAND# 7 E= 0.63523 WEIGHT= 0.7500000<br>
BAND# 8 E= 0.71248 WEIGHT= 0.7500000<br>
BAND# 9 E= 0.98758 WEIGHT=-0.0075898<br>
BAND# 1 E= -3.25371 WEIGHT= 0.3750000<br>
BAND# 2 E= -1.53522 WEIGHT= 0.3750000<br>
BAND# 3 E= -1.51754 WEIGHT= 0.3750000<br>
BAND# 4 E= -1.50160 WEIGHT= 0.3750000<br>
BAND# 5 E= 0.13833 WEIGHT= 0.3750000<br>
BAND# 6 E= 0.51271 WEIGHT= 0.3750000<br>
BAND# 7 E= 0.64842 WEIGHT= 0.3750000<br>
BAND# 8 E= 0.65307 WEIGHT= 0.3750000<br>
BAND# 9 E= 1.04897 WEIGHT=-0.0022389<br>
BAND# 1 E= -3.25089 WEIGHT= 0.0937500<br>
BAND# 2 E= -1.54388 WEIGHT= 0.0937500<br>
BAND# 3 E= -1.51460 WEIGHT= 0.0937500<br>
BAND# 4 E= -1.51460 WEIGHT= 0.0937500<br>
BAND# 5 E= 0.08511 WEIGHT= 0.0937500<br>
BAND# 6 E= 0.60765 WEIGHT= 0.0937500<br>
BAND# 7 E= 0.72329 WEIGHT= 0.0937500<br>
BAND# 8 E= 0.86574 WEIGHT= 0.0492509<br>
BAND# 9 E= 0.86574 WEIGHT= 0.0492509<br>
BAND# 1 E= -3.25084 WEIGHT= 0.1875000<br>
BAND# 2 E= -1.52943 WEIGHT= 0.1875000<br>
BAND# 3 E= -1.52943 WEIGHT= 0.1875000<br>
BAND# 4 E= -1.51581 WEIGHT= 0.1875000<br>
BAND# 5 E= 0.13981 WEIGHT= 0.1875000<br>
BAND# 6 E= 0.61914 WEIGHT= 0.1875000<br>
BAND# 7 E= 0.61914 WEIGHT= 0.1875000<br>
BAND# 8 E= 0.64556 WEIGHT= 0.1875000<br>
BAND# 9 E= 1.09991 WEIGHT=-0.0000029<br>
BAND# 10 E= 1.09991 WEIGHT=-0.0000029<br>
<br>
<br>
<br>
Am 10.12.2010 14:16, schrieb Bin Shao:<br>
<blockquote class="gmail_quote" style="margin: 0pt 0pt 0pt 0.8ex; border-left: 1px solid rgb(204, 204, 204); padding-left: 1ex;">
Dear Prof. Peter Blaha,<br>
<br><div><div></div><div class="h5">
Thank you for your suggestion!<br>
<br>
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.<br>
<br>
BAND# 50 E= 0.60975 WEIGHT= 0.0090090<br>
L= 0 0.00443 0.004 0.000 0.000 0.000 0.000<br>
L= 1 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PX: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PY: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 2 0.00046 0.000 0.000 0.001 0.000 0.000<br>
DZ2: 0.00046 0.000 0.000 0.001 0.000 0.000<br>
DX2Y2: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DXY: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 3 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 4 0.00001 0.000 0.000 0.000 0.000 0.000<br>
L= 5 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 6 0.00000 0.000 0.000 0.000 0.000 0.000<br>
BAND# 51 E= 0.61232 WEIGHT= 0.0090090<br>
L= 0 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 1 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PX: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PY: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 2 0.00109 0.001 0.000 0.004 -0.001 -0.001<br>
DZ2: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DX2Y2: 0.00108 0.001 0.000 0.004 -0.001 -0.001<br>
DXY: 0.00001 0.000 0.000 0.000 0.000 0.000<br>
DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 3 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 4 0.00010 0.000 0.000 0.000 0.000 0.000<br>
L= 5 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 6 0.00000 0.000 0.000 0.000 0.000 0.000<br>
BAND# 52 E= 0.62412 WEIGHT= 0.0090090<br>
L= 0 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 1 0.11412 0.114 0.000 0.000 0.000 0.000<br>
PX: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PY: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
PZ: 0.11412 0.114 0.000 0.000 0.000 0.000<br>
L= 2 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DZ2: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DX2Y2: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DXY: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 3 0.00069 0.001 0.000 0.000 0.000 0.000<br>
L= 4 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 5 0.00000 0.000 0.000 0.000 0.000 0.000<br>
L= 6 0.00000 0.000 0.000 0.000 0.000 0.000<br>
<br>
:FER : F E R M I - ENERGY(TETRAH.M.)= 0.61087<br>
<br>
It seems the "WEIGHT" keeps the same at different bands, or I find it in the wrong place? For a metal, or I just should add the second column from L=0 to L=6 and that is the<br>
weight of this band? The integration should be done for all the bands in the energy window at one k-point and the occupied state should not be judge from the Fermi level because<br>
of partial occupations. Am I right?<br>
<br></div></div><div class="im">
On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>> wrote:<br>
<br>
The "weight" files as well as the "help" files (option -help) contain the "integration weights"<br>
for each k-point and eigenvalue.<br>
<br>
Am 10.12.2010 09:30, schrieb Bin Shao:<br>
<br>
Dear Prof. Peter Blaha,<br>
<br>
Thank you for your quick reply!<br>
<br>
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?<br>
<br></div>
On Fri, Dec 10, 2010 at 4:08 PM, Peter Blaha <<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>> <mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a><div>
<div></div><div class="h5"><br>
<mailto:<a href="mailto:pblaha@theochem.tuwien.ac.at" target="_blank">pblaha@theochem.tuwien.ac.at</a>>>> wrote:<br>
<br>
No, state-tracking is not implemented.<br>
<br>
Summing up eigenvalues "by hand" is not that easy for a metal.<br>
<br>
You need to consider the different weights for different k-points, and<br>
you need to consider that near EF some eigenvalues will not necessarily have<br>
occupation 0/1, but better "integration methods" like TETRA or TEMP(S)<br>
( and not the primitive "root-sampling" which you attempt) will<br>
lead to partial occupations of those states.<br>
<br>
For sure, SO can change the occupation of some states and I don't see<br>
anything "bad" by that.<br>
<br>
Am 10.12.2010 08:25, schrieb Bin Shao:<br>
<br>
Dear all,<br>
<br>
According the force theorem method, we can calculate MAE by the following steps in wien2k:<br>
<br>
1. nosoc-scf<br>
2. x lapwso -up<br>
3. x lapw2 -so -up/dn<br>
4. add "SUM of EIGENVALUE" of spin-up and that of spin-dn<br>
5. get the difference of the above value with different directions of magnetization<br>
<br>
<br>
But when I intend to find the MAE contribution from different k-points, I encountered some problems. I tried to sum the eigenvalues at some special k-point<br>
manually from the<br>
case.energysodn/up files and used the fermi energy to determine the occupied states. Next I sum the eigenvalue of this occupied states including spin-up and<br>
spin-down and<br>
then get<br>
the difference of this values with different directions. In some cases, the contribution to MAE at a k-points maybe very large and the reason is that there may be<br>
one less<br>
occupied band near the fermi level in one direction than another. I have check the references and found a method called state-tracking to avoid this.<br>
<br>
So here is my question, how does the wien2k code obtain the "SUM of EIGENVALUE" in lapw2 to avoid the problem mentioned above? Please give me some comments, thank<br>
you in<br>
advanced!<br>
<br>
Best regards,<br>
<br>
--<br>
Bin Shao, Ph.D. Candidate<br>
College of Information Technical Science, Nankai University<br>
94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br></div></div>
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94 Weijin Rd. Nankai Dist. Tianjin 300071, China<br>
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