Re: [Wien] Another Question
Dear Zhaoming Fu, For the benefit of other wien2wannier users, I am taking this to the Wien2k mailing list. I hope you do not mind. On 12/13/2015 10:43 AM, 付召明 wrote: > For a degenerate energy level, take t2g (including three orbitals: > dxy,dyz and dxz) as an example, Can we get three Wannier functions > corresponding to dxy,dyz and dxz localized orbitals by wannier90 program? > > I feel it can not give them. According to the defination of wannier > functions and the initializing steps of Wannier90 calculations, it seems > that one energy band can only give one wannier function though this band > include three > > degenerate states at each K point. I list the detail problems in the > attachment. On general grounds, where you say you have “one energy band that includes three degenerate states at each k-point”, I would see three bands that happen to be degenerate in this region of k-space. However you want to call it, what matters is the number of Bloch and Wannier states. The “normal” Wannier transformation gives you an equal number of Wannier and Bloch states. With disentanglement, you can also have fewer Wannier than Bloch states. Now, some comments on your concrete example, as far as I can tell what is going on from the DOS. It seems that the states are approximately but not entirely degenerate. By “disentanglement window”, I assume you mean what Wannier90 calls the frozen window. It seems that above -1 eV or so, you target bands are not in fact entangled, so you could actually increase your frozen window to [-1, 1] eV. This may or may not help with the problem of “wrong” dxz and dyz states. Some other tips (which apply to many situations): 1. Seeing that your Wannier centers are “wrong”, make sure that your initial projections in case.inwf are correct. 2. In case.wout, check that first Disentanglement and then Wannierization are both converged. 3. Also check the Wannier-interpolated band structure in case_bands.dat. 4. Look at the band structure from Wien2k, not just the DOS. Personally, I find a color-coded band structure most helpful (you can use e.g. https://github.com/eassmann/prima.py for that). Often, this brings to light relevant details which are otherwise overlooked. Elias -- Elias Assmann Wien2Wannier: maximally localized Wannier functions from linearized augmented plane waves http://wien2wannier.github.io/ https://github.com/wien2wannier/wien2wannier/ signature.asc Description: OpenPGP digital signature ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Another question about the stop criteria of MSR1a mode
Maybe try running as (after changing to MSR1a) runsp_lapw -p -cc 0.0001 -ec 0.0001 -NI If that still stops, send me (private email) the :log file, case.dayfile and case.scf . N.B., for a force of 1mRyd/au the positions of the atoms will be accurate to about 0.1 au (rough number as an overestimate), in other words the error in the energy is about 1e-4 Ryd.which is small. This is also an overestimate. Unless you want to calculate phonons there is not a lot of meaning to converging the forces to much better than 1mRyd/au -- nothing changes except for the number of electrons you have burned up. On Thu, Nov 20, 2014 at 3:19 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > > The version I'm using is wien14. So it should not be this issue. Do you think > which file may give your more information to locate the problem? BTW, the > case I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a > substitutional nickel in the center. The replaced atom is carbon. > > > I really appreciate your help, > > Wenhao > > > -- > > Which version are you using? In earlier versions is was possible that MSR1a > stopped prematurely if the energy appeared converged, but I believe that > was cured. Otherwise I do not have enough information to comment. > > On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao wrote: > > > Hi, Prof. Laurence: > > > > Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And > > this problem still shows up, is there any other possible mistakes I made? > > Or is there a method to ignore the stopping criterion in runsp_lapw? Then, > > I can decide when to stop by myself maybe. > > > > Best, > > Wenhao > > > > > > -- > Professor Laurence Marks > Department of Materials Science and Engineering > Northwestern Universitywww.numis.northwestern.edu > Corrosion in 4D: MURI4D.numis.northwestern.edu > Co-Editor, Acta Cryst A > "Research is to see what everybody else has seen, and to think what nobody > else has thought" > Albert Szent-Gyorgi > > ___ > Wien mailing > listw...@zeus.theochem.tuwien.ac.athttp://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html > > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Another question about the stop criteria of MSR1a mode
Hi, Prof. Laurence: The version I'm using is wien14. So it should not be this issue. Do you think which file may give your more information to locate the problem? BTW, the case I'm looking at is a 2x2x2 3c Silicon Carbide supercell with a substitutional nickel in the center. The replaced atom is carbon. I really appreciate your help, Wenhao -- Which version are you using? In earlier versions is was possible that MSR1a stopped prematurely if the energy appeared converged, but I believe that was cured. Otherwise I do not have enough information to comment. On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And > this problem still shows up, is there any other possible mistakes I made? > Or is there a method to ignore the stopping criterion in runsp_lapw? Then, > I can decide when to stop by myself maybe. > > Best, > Wenhao > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Another question about the stop criteria of MSR1a mode
Which version are you using? In earlier versions is was possible that MSR1a stopped prematurely if the energy appeared converged, but I believe that was cured. Otherwise I do not have enough information to comment. On Thu, Nov 20, 2014 at 2:44 PM, Hu, Wenhao wrote: > Hi, Prof. Laurence: > > Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And > this problem still shows up, is there any other possible mistakes I made? > Or is there a method to ignore the stopping criterion in runsp_lapw? Then, > I can decide when to stop by myself maybe. > > Best, > Wenhao > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Another question about the stop criteria of MSR1a mode
Hi, Prof. Laurence: Actually I did have set the first line of inM file to 0.01 mRy/a.u.. And this problem still shows up, is there any other possible mistakes I made? Or is there a method to ignore the stopping criterion in runsp_lapw? Then, I can decide when to stop by myself maybe. Best, Wenhao ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
Re: [Wien] Another question about the stop criteria of MSR1a mode
The stopping criterion for MSR1a is in fact in the 1st line of case.inM, it is not what is in -fc (at least at the moment) This might be something appropriate to change at some stage. On Thu, Nov 20, 2014 at 2:15 PM, Hu, Wenhao wrote: > Hey, guys: > > I have a question about the MSR1a calculation. Earlier, I did a fix spin > momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a > support for -min flag so that it won't stop according to the force > convergence we gave it. But just due to this issue, I achieved a extremely > small force convergence(less than 0.0001 mRy/a.u.) after hundreds of > cycles(it will run forever as long as I don't stop them). > > And in the same case but using runsp_lapw, I used MSR1a mode and set the > force convergence to 0.01 mRy/a.u. It will stop at around 1 mRy/a.u. after > only 30 cycles. I'm confused about the stop criteria of runsp_lapw. I > believe it should be able to reach such a extremely small force convergence > as well. However it just stops before reaching the target convergence... > > Can anyone give me some ideas? I appreciate any comments and > suggestions. If this is a case-by-case problem and more information is > needed, I'll post my data later. > > thanks in advance. > Wenhao > -- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu Corrosion in 4D: MURI4D.numis.northwestern.edu Co-Editor, Acta Cryst A "Research is to see what everybody else has seen, and to think what nobody else has thought" Albert Szent-Gyorgi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
[Wien] Another question about the stop criteria of MSR1a mode
Hey, guys: I have a question about the MSR1a calculation. Earlier, I did a fix spin momentum calculation. As Peter mentioned, runfsm_lapw doesn't have a support for -min flag so that it won't stop according to the force convergence we gave it. But just due to this issue, I achieved a extremely small force convergence(less than 0.0001 mRy/a.u.) after hundreds of cycles(it will run forever as long as I don't stop them). And in the same case but using runsp_lapw, I used MSR1a mode and set the force convergence to 0.01 mRy/a.u. It will stop at around 1 mRy/a.u. after only 30 cycles. I'm confused about the stop criteria of runsp_lapw. I believe it should be able to reach such a extremely small force convergence as well. However it just stops before reaching the target convergence... Can anyone give me some ideas? I appreciate any comments and suggestions. If this is a case-by-case problem and more information is needed, I'll post my data later. thanks in advance. Wenhao ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien SEARCH the MAILING-LIST at: http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
