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.at>wrote: > 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 valence electrons. > > Eg. for a simple tic test I get: > > :FER : F E R M I - ENERGY(TETRAH.M.)= 0.86727 > BAND# 1 E= -3.26258 WEIGHT= 0.0312500 > BAND# 2 E= -1.49651 WEIGHT= 0.0312500 > BAND# 3 E= -1.49651 WEIGHT= 0.0312500 > BAND# 4 E= -1.49651 WEIGHT= 0.0312500 > BAND# 5 E= -0.08469 WEIGHT= 0.0312500 > BAND# 6 E= 0.92224 WEIGHT= 0.0257860 above EF, but still large w > BAND# 7 E= 0.92224 WEIGHT= 0.0257860 > BAND# 8 E= 0.92224 WEIGHT= 0.0257860 > BAND# 9 E= 0.99313 WEIGHT=-0.0000651 negative w ! > BAND# 10 E= 0.99313 WEIGHT=-0.0000651 > BAND# 11 E= 0.99313 WEIGHT=-0.0000651 > BAND# 1 E= -3.25813 WEIGHT= 0.2500000 > BAND# 2 E= -1.52461 WEIGHT= 0.2500000 > BAND# 3 E= -1.49897 WEIGHT= 0.2500000 > BAND# 4 E= -1.49897 WEIGHT= 0.2500000 > BAND# 5 E= 0.02466 WEIGHT= 0.2500000 > BAND# 6 E= 0.64700 WEIGHT= 0.2504040 > BAND# 7 E= 0.72336 WEIGHT= 0.2535309 close to EF larger w than > below > BAND# 8 E= 0.72336 WEIGHT= 0.2535309 > BAND# 9 E= 1.01544 WEIGHT=-0.0008899 > BAND# 10 E= 1.01544 WEIGHT=-0.0008899 > BAND# 1 E= -3.25364 WEIGHT= 0.1250000 > BAND# 2 E= -1.55117 WEIGHT= 0.1250000 > BAND# 3 E= -1.50157 WEIGHT= 0.1250000 > BAND# 4 E= -1.50157 WEIGHT= 0.1250000 > BAND# 5 E= 0.20974 WEIGHT= 0.1250000 > BAND# 6 E= 0.39818 WEIGHT= 0.1250000 > BAND# 7 E= 0.62467 WEIGHT= 0.1250000 > BAND# 8 E= 0.62467 WEIGHT= 0.1250000 all w constant > BAND# 1 E= -3.25671 WEIGHT= 0.1875000 > BAND# 2 E= -1.52182 WEIGHT= 0.1875000 > BAND# 3 E= -1.50556 WEIGHT= 0.1875000 > BAND# 4 E= -1.50556 WEIGHT= 0.1875000 > BAND# 5 E= 0.03641 WEIGHT= 0.1875000 > BAND# 6 E= 0.58861 WEIGHT= 0.1879710 > BAND# 7 E= 0.80969 WEIGHT= 0.1865482 > BAND# 8 E= 0.83200 WEIGHT= 0.1019824 > BAND# 9 E= 0.83200 WEIGHT= 0.1019824 > BAND# 1 E= -3.25227 WEIGHT= 0.7500000 > BAND# 2 E= -1.54015 WEIGHT= 0.7500000 > BAND# 3 E= -1.51595 WEIGHT= 0.7500000 > BAND# 4 E= -1.50813 WEIGHT= 0.7500000 > BAND# 5 E= 0.13902 WEIGHT= 0.7500000 > BAND# 6 E= 0.52475 WEIGHT= 0.7500000 > BAND# 7 E= 0.63523 WEIGHT= 0.7500000 > BAND# 8 E= 0.71248 WEIGHT= 0.7500000 > BAND# 9 E= 0.98758 WEIGHT=-0.0075898 > BAND# 1 E= -3.25371 WEIGHT= 0.3750000 > BAND# 2 E= -1.53522 WEIGHT= 0.3750000 > BAND# 3 E= -1.51754 WEIGHT= 0.3750000 > BAND# 4 E= -1.50160 WEIGHT= 0.3750000 > BAND# 5 E= 0.13833 WEIGHT= 0.3750000 > BAND# 6 E= 0.51271 WEIGHT= 0.3750000 > BAND# 7 E= 0.64842 WEIGHT= 0.3750000 > BAND# 8 E= 0.65307 WEIGHT= 0.3750000 > BAND# 9 E= 1.04897 WEIGHT=-0.0022389 > BAND# 1 E= -3.25089 WEIGHT= 0.0937500 > BAND# 2 E= -1.54388 WEIGHT= 0.0937500 > BAND# 3 E= -1.51460 WEIGHT= 0.0937500 > BAND# 4 E= -1.51460 WEIGHT= 0.0937500 > BAND# 5 E= 0.08511 WEIGHT= 0.0937500 > BAND# 6 E= 0.60765 WEIGHT= 0.0937500 > BAND# 7 E= 0.72329 WEIGHT= 0.0937500 > BAND# 8 E= 0.86574 WEIGHT= 0.0492509 > BAND# 9 E= 0.86574 WEIGHT= 0.0492509 > BAND# 1 E= -3.25084 WEIGHT= 0.1875000 > BAND# 2 E= -1.52943 WEIGHT= 0.1875000 > BAND# 3 E= -1.52943 WEIGHT= 0.1875000 > BAND# 4 E= -1.51581 WEIGHT= 0.1875000 > BAND# 5 E= 0.13981 WEIGHT= 0.1875000 > BAND# 6 E= 0.61914 WEIGHT= 0.1875000 > BAND# 7 E= 0.61914 WEIGHT= 0.1875000 > BAND# 8 E= 0.64556 WEIGHT= 0.1875000 > BAND# 9 E= 1.09991 WEIGHT=-0.0000029 > BAND# 10 E= 1.09991 WEIGHT=-0.0000029 > > > > Am 10.12.2010 14:16, schrieb Bin Shao: > >> 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= 0 0.00443 0.004 0.000 0.000 0.000 0.000 >> L= 1 0.00000 0.000 0.000 0.000 0.000 0.000 >> PX: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PY: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 2 0.00046 0.000 0.000 0.001 0.000 0.000 >> DZ2: 0.00046 0.000 0.000 0.001 0.000 0.000 >> DX2Y2: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DXY: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 3 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 4 0.00001 0.000 0.000 0.000 0.000 0.000 >> L= 5 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 6 0.00000 0.000 0.000 0.000 0.000 0.000 >> BAND# 51 E= 0.61232 WEIGHT= 0.0090090 >> L= 0 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 1 0.00000 0.000 0.000 0.000 0.000 0.000 >> PX: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PY: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 2 0.00109 0.001 0.000 0.004 -0.001 -0.001 >> DZ2: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DX2Y2: 0.00108 0.001 0.000 0.004 -0.001 -0.001 >> DXY: 0.00001 0.000 0.000 0.000 0.000 0.000 >> DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 3 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 4 0.00010 0.000 0.000 0.000 0.000 0.000 >> L= 5 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 6 0.00000 0.000 0.000 0.000 0.000 0.000 >> BAND# 52 E= 0.62412 WEIGHT= 0.0090090 >> L= 0 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 1 0.11412 0.114 0.000 0.000 0.000 0.000 >> PX: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PY: 0.00000 0.000 0.000 0.000 0.000 0.000 >> PZ: 0.11412 0.114 0.000 0.000 0.000 0.000 >> L= 2 0.00000 0.000 0.000 0.000 0.000 0.000 >> DZ2: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DX2Y2: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DXY: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DXZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> DYZ: 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 3 0.00069 0.001 0.000 0.000 0.000 0.000 >> L= 4 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 5 0.00000 0.000 0.000 0.000 0.000 0.000 >> L= 6 0.00000 0.000 0.000 0.000 0.000 0.000 >> >> :FER : F E R M I - ENERGY(TETRAH.M.)= 0.61087 >> >> 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 >> 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 >> of partial occupations. Am I right? >> >> On Fri, Dec 10, 2010 at 5:41 PM, Peter Blaha < >> pblaha at theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at>> >> wrote: >> >> 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 >> "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 theochem.tuwien.ac.at <mailto:pblaha at theochem.tuwien.ac.at> >> <mailto:pblaha at theochem.tuwien.ac.at >> >> <mailto:pblaha at theochem.tuwien.ac.at>>> wrote: >> >> No, state-tracking is not implemented. >> >> Summing up eigenvalues "by hand" is not that easy for a metal. >> >> You need to consider the different weights for different >> k-points, and >> you need to consider that near EF some eigenvalues will not >> necessarily have >> occupation 0/1, but better "integration methods" like TETRA or >> TEMP(S) >> ( and not the primitive "root-sampling" which you attempt) will >> lead to partial occupations of those states. >> >> For sure, SO can change the occupation of some states and I >> don't see >> anything "bad" by that. >> >> Am 10.12.2010 08:25, schrieb Bin Shao: >> >> 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 magnetization >> >> >> 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 >> manually from the >> 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 >> spin-down and >> then get >> 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 >> one less >> 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. >> >> 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 >> you in >> advanced! >> >> Best regards, >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at >> gmail.com> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> <mailto: >> binshao1118 at gmail.com >> >> <mailto:binshao1118 at gmail.com> <mailto:binshao1118 at >> gmail.com<mailto: >> binshao1118 at gmail.com>>> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> Wien at zeus.theochem.tuwien.ac.at> <mailto:Wien at >> zeus.theochem.tuwien.ac.at<mailto: >> Wien at zeus.theochem.tuwien.ac.at>> >> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> -- >> >> P.Blaha >> >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 >> Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at <mailto: >> blaha at theochem.tuwien.ac.at> <mailto:blaha at theochem.tuwien.ac.at >> <mailto: >> blaha at theochem.tuwien.ac.at>> WWW: >> >> http://info.tuwien.ac.at/theochem/ >> >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> Wien at zeus.theochem.tuwien.ac.at> <mailto:Wien at >> zeus.theochem.tuwien.ac.at<mailto: >> Wien at zeus.theochem.tuwien.ac.at>> >> >> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> <mailto:binshao1118 at gmail.com <mailto:binshao1118 at gmail.com>> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> -- >> >> P.Blaha >> >> -------------------------------------------------------------------------- >> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna >> Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 >> Email: blaha at theochem.tuwien.ac.at <mailto:blaha at >> theochem.tuwien.ac.at> >> WWW: http://info.tuwien.ac.at/theochem/ >> >> -------------------------------------------------------------------------- >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at <mailto: >> Wien at zeus.theochem.tuwien.ac.at> >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> >> >> >> >> -- >> Bin Shao, Ph.D. Candidate >> College of Information Technical Science, Nankai University >> 94 Weijin Rd. Nankai Dist. Tianjin 300071, China >> Email: binshao1118 at gmail.com <mailto:binshao1118 at gmail.com> >> >> >> >> _______________________________________________ >> Wien mailing list >> Wien at zeus.theochem.tuwien.ac.at >> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien >> > > -- > > P.Blaha > -------------------------------------------------------------------------- > Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna > Phone: +43-1-58801-15671 FAX: +43-1-58801-15698 > Email: blaha at theochem.tuwien.ac.at WWW: > http://info.tuwien.ac.at/theochem/ > -------------------------------------------------------------------------- > > _______________________________________________ > Wien mailing list > Wien at zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > -- Bin Shao, Ph.D. Candidate College of Information Technical Science, Nankai University 94 Weijin Rd. Nankai Dist. 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