Re: [Wien] Problem with DOS
Dear Dr. Martin Pieper Thank you very much; the problem was resolved Le mer. 16 janv. 2019 à 13:05, pieper a écrit : > Assuming that by 'very fine band' you mean a very narrow band my first > guess would be that it is missing in your DOS because it sits between > two energies on the energy axis of the plot. Focus the energy range > where your DOS is calculated on the interval where the band actually is. > > Good luck, > > Martin Pieper > > > --- > Dr. Martin Pieper > Karl-Franzens University > Institute of Physics > Universitätsplatz 5 > A-8010 Graz > Austria > Tel.: +43-(0)316-380-8564 > > > Am 14.01.2019 23:49, schrieb Wien2k User: > > Dear wien2k users: > > > > The band structure has given a very fine band but when I plot the > > corresponding density of state I can not find the peak corresponding > > to this band (or the value of this peak is less than the format of > > output file of dos (F?.8)) > > > > how can I get the peak value even if it is less than E-8 > > ___ > > 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 > ___ 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] Problem with DOS
Assuming that by 'very fine band' you mean a very narrow band my first guess would be that it is missing in your DOS because it sits between two energies on the energy axis of the plot. Focus the energy range where your DOS is calculated on the interval where the band actually is. Good luck, Martin Pieper --- Dr. Martin Pieper Karl-Franzens University Institute of Physics Universitätsplatz 5 A-8010 Graz Austria Tel.: +43-(0)316-380-8564 Am 14.01.2019 23:49, schrieb Wien2k User: Dear wien2k users: The band structure has given a very fine band but when I plot the corresponding density of state I can not find the peak corresponding to this band (or the value of this peak is less than the format of output file of dos (F?.8)) how can I get the peak value even if it is less than E-8 ___ 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
[Wien] Problem with DOS
Dear wien2k users: The band structure has given a very fine band but when I plot the corresponding density of state I can not find the peak corresponding to this band (or the value of this peak is less than the format of output file of dos (F?.8)) how can I get the peak value even if it is less than E-8 ___ 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] Problem with DOS for Fe-Pd system
Hi, usually to get an elegant DOS more k-points are required then in the scf. Assuming your charge and potential are converged vs number of k-points. For dos doubling this number in each direction, usually is fine. And, yes, you can reuse your potential, you do not need to run the scf cycle, just run kgen, lapw1 and lapw2 -qtl. regards Robert On Friday 17 September 2010 11:37:31 Maxim Rakitin wrote: Dear Prof. Blaha and WIEN2k community, I'm sorry that I'm posting the same problem twice, but I didn't received any reply on my previous email and didn't have time to sort the problem out a half year ago. Actually I met the same problem both for Fe53Pd and Fe53Ti systems. What I need is to know how many k-points I need to have to draw DOS for these systems correctly. As I wrote before, I need initial struct file with 54 atoms (without sgroup changes). As far as I get this number, is it possible to perform x lapw2 -qtl -up/-dn to get correct DOS without running of SCF cycle? I suspect that I can't use already existing files from the calculations with 24 k-points. Any ideas? Thank you in advance, Maxim 30.04.2010 10:48, Maxim Rakitin ?: Dear Prof. Blaha, Thank you for your explanation. When I use x sgroup during initialization, I do have 48 symmetry operations, but all atoms are splitted in 8 groups. I need to have all inequivalent atoms, but in this case I have only 1 operation. There is the following information in case.outputs file: ... pointgroup is 1 (neg. iatnr!!) ... ** IATNR IN STRUCT_ST CHANGED TO A NEGATIVE NUMBER ** I don't know what this means. Maybe this is the reason of the problem. Any thoughts? Thanks for your help. Best regards, Maxim Rakitin Postgraduate student South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email: rms85 at mail.ru Web: http://www.susu.ac.ru 28.04.2010 14:34, Peter Blaha ?: Your k-mesh is wrong. All 4 k-points are the same and thus of course the eigenvalues are identical. K= 0.25000 0.25000 0.250001 K= 0.25000 0.25000 0.750002 You have a simple cubic lattice with inversion, rotations and mirror planes. Hence you can subtract (0,0,1) from the second k-point and after mirroring z you come to the coordinates of the first k-point. Make sure you case.struct file is correct and contains the correct symmetry operations, and no warnings in case.outputs. You should still have 48 operations! Rerun x kgen. with 24 k-points as input it gives only 1 (shifted) k-point. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698
[Wien] Problem with DOS for Fe-Pd system
Hi, if you did it with kgen, there is no reason not to trust the list, actual number in IBZ depends on symmetry operations you have. regards Robert On Friday 17 September 2010 12:18:58 Maxim Rakitin wrote: Dear Robert, Thank you for such quick reply, I've increased the number of k-points to 4x4x4, so there are 32 irreducible k-points now (with shift): 1 1 1 1 8 2.0 -7.0 1.564 k, div: ( 4 4 4) 2 1 1 3 8 2.0 3 1 1 5 8 2.0 4 1 1 7 8 2.0 5 1 3 1 8 2.0 6 1 3 3 8 2.0 7 1 3 5 8 2.0 8 1 3 7 8 2.0 9 1 5 1 8 2.0 10 1 5 3 8 2.0 11 1 5 5 8 2.0 12 1 5 7 8 2.0 13 1 7 1 8 2.0 14 1 7 3 8 2.0 15 1 7 5 8 2.0 16 1 7 7 8 2.0 17 3 1 1 8 2.0 18 3 1 3 8 2.0 19 3 1 5 8 2.0 20 3 1 7 8 2.0 21 3 3 1 8 2.0 22 3 3 3 8 2.0 23 3 3 5 8 2.0 24 3 3 7 8 2.0 25 3 5 1 8 2.0 26 3 5 3 8 2.0 27 3 5 5 8 2.0 28 3 5 7 8 2.0 29 3 7 1 8 2.0 30 3 7 3 8 2.0 31 3 7 5 8 2.0 32 3 7 7 8 2.0 Could you please say whether they are correct and not double each other? Thank you for your help! Maxim 17.09.2010 15:49, Robert Laskowski ?: Hi, usually to get an elegant DOS more k-points are required then in the scf. Assuming your charge and potential are converged vs number of k-points. For dos doubling this number in each direction, usually is fine. And, yes, you can reuse your potential, you do not need to run the scf cycle, just run kgen, lapw1 and lapw2 -qtl. regards Robert ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Dr Robert Laskowski Vienna University of Technology, Institute of Materials Chemistry, Getreidemarkt 9/165-TC, A-1060 Vienna, Austria tel. +43 1 58801 15675 Fax +43 1 58801 15698
[Wien] Problem in DOS plotting
It does not help if you repost the same message several times! If the question is unclear or nobody knows an answer, nobody will answer. I have tried to compute the band structure and DOS of DySb (spin-up) using LSDA+U with U=0.5 Ry. The total DOS and f-bands peaks are seperated while total DOS must overlap each other which is not seen in present case (as is evident from the figure). Regards and thanks, Subhra Kulshrestha ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Peter Blaha Inst.Materialchemie, TU Wien Getreidemarkt 9 A-1060 Vienna Austria
[Wien] Problem in DOS plotting
Respected Prof. P. Blaha and all wien users, Sir, I have tried to compute the band structure and DOS of DySb (spin-up) using LSDA+U with? U=0.5 Ry.? The total DOS and f-bands peaks are seperated while total DOS must overlap each other which is not seen in present case (as is evident from the figure). Regards and thanks, Subhra Kulshrestha -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/3d3b259b/attachment-0001.htm -- next part -- A non-text attachment was scrubbed... Name: 938355-26916.gif Type: image/gif Size: 18461 bytes Desc: not available URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100909/3d3b259b/attachment-0001.gif
[Wien] Problem with DOS for Fe-Pd system
Your k-mesh is wrong. All 4 k-points are the same and thus of course the eigenvalues are identical. K= 0.25000 0.25000 0.250001 K= 0.25000 0.25000 0.750002 You have a simple cubic lattice with inversion, rotations and mirror planes. Hence you can subtract (0,0,1) from the second k-point and after mirroring z you come to the coordinates of the first k-point. Make sure you case.struct file is correct and contains the correct symmetry operations, and no warnings in case.outputs. You should still have 48 operations! Rerun x kgen. with 24 k-points as input it gives only 1 (shifted) k-point. Maxim Rakitin schrieb: Dear Prof. Blaha, Please see my answers on your questions below: PB Check case.output1up*. Are the eigenvalues the same ? MR I checked case.output1up_1 file. There are 4 blocks of eigenvalues, and all values are different. Please see the file in attached archive for further analysis. PB Do they agree with the eigenvalues listed in case.qtlup ? MR Yes, I compared eigenvalues for the 1st k-point with ones in case.qtlup file. I hope this is right for other 3 k-points. PB Do the k-points agree with case.klist ? MR Yes, they do agree. I have the following in case.output1up_1: K= 0.25000 0.25000 0.250001 K= 0.25000 0.25000 0.750002 K= 0.25000 0.75000 0.250003 K= 0.25000 0.75000 0.750004 and case.klist file contains the following: 1 1 1 1 4 2.0 -7.0 1.5 24 k, div: ( 2 2 2) 2 1 1 3 4 2.0 3 1 3 1 4 2.0 4 1 3 3 4 2.0 END PB Check case.klist: do you have 4 times the same k-point ? MR No. As you can see in my previous answer, all 4 k-points are unique. Also please answer my questions in my previous mail. Thanks a lot. P.S. I've started this calculation with 64 k-points, maybe this can fix the problem. What do you think about it? Best regards, Maxim Rakitin South Ural State University, 76 Lenin av., Chelyabinsk, Russia, 454080 Email:rms85 at mail.ru Web:http://www.susu.ac.ru 22.04.2010 13:36, Maxim Rakitin ?: Dear Prof. Blaha, Thank you for your review. I'll check the files you mentioned and let you know the result. One thing I'd like to note: I use 24 k-points with inversion, so there are only 4 irreducible k-points. Does it mean that my system is equivalent to bcc-Fe (1 atom) calculation with 54*24 k-points? And one question: what should I do to resolve the problem? Do I need to increase size of k-mesh only? Thanks. Best regards, Maxim Rakitin South Ural State University, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru 22.04.2010 13:09, Peter Blaha ?: I checked the qtl file you sent. You do not have any band-dispersion, i.e. all 4 k-points in the file have identical energies. E.g.: ... BAND: 236 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0 ... 0.48370 54 0.00586 0.00349 0.0 0.00237 0.0 0.00237 0.0 0.48370 55 0.49372 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.00891 0.00049 0.00021 0.00820 0.00448 0.00372 0.0 ... 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0 0.48370 55 0.49372 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0 ... 0.48370 54 0.01267 0.00048 0.00028 0.01191 0.00244 0.00947 0.0 0.48370 55 0.49372 0.48370 1 0.03555 0.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.00892 0.00049 0.00021 0.00821 0.00448 0.00373 0.0 ... When all k-pints have identical energies, the DOS consists of delta-peaks at those energies and since your DOS energy-mesh usually does not coincide with any of those eigenvalues, you find only zero DOS. (You can see in case.outputt that the integrated DOS properly increases whenever an eigenvalue was covered). Check case.output1up*. Are the eigenvalues the same ? Do they agree with the eigenvalues listed in case.qtlup ? Do the k-points agree with case.klist ? Check case.klist: do you have 4 times the same k-point ? In any case. the DOS will be crude. You are using a 3x3x3 supercell, but probably have only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with only 6x6x6 k-points, which is certainly not sufficient. PS: Next WIEW2k release will have an option to get a DOS with just ONE k-point using a broadening scheme. But be aware of the fact, that this DOS could be lousy unless you have really large cells and depends a lot on the broadening parameters. Maxim Rakitin schrieb: Dear WIEN2k users, I have a problem with DOS for Fe-Pd system. Namely, I
[Wien] Problem with DOS for Fe-Pd system
Dear WIEN2k users, I have a problem with DOS for Fe-Pd system. Namely, I got null values for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very strange for me. Calculations of pure Fe gave me correct DOS states. Moreover, I got reasonable results of DOS for Fe-H-Pd system. I performed spin-polarized calculation of Fe53Pd bcc system (see attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points). SCF cycle was started by the following command: *min -j runsp_lapw -p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200*, after it minimization completed successfully. Then I ran the following commands to generate *.qtl* files: *x lapw2 -p -c -qtl -up* and *x lapw2 -p -c -qtl -dn*, created Fe53Pd.int file (see in attachment) and ran *x tetra -c -up/-dn*. After it I got Fe53Pd.dosXup/dn files with 0. values for all states. I don't know where the problem came from, maybe I don't have proper *.vector* files in $SCRATCH directory. I've already tried to rerun *x lapw1 -p -c -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but the result was the same. Could anyone suggest me what to do to get correct DOS? Do I need to provide any other input/output file? Any help will be really appreciated. Thanks in advance. *_ Environment:_* *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008) *Machine type:* cluster with Infiniband interconnect and Torque batch system *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 13:29:51 UTC 2008 *Fortran compiler:* 10.1.015 *MKL libraries:* 10.0.3.020 (em64t) -- Best regards, Maxim Rakitin South Ural State University, Chelyabinsk, Russia email:rms85 at physics.susu.ac.ru web:http://www.susu.ac.ru -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.htm -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.struct URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment.bat -- next part -- An embedded and charset-unspecified text was scrubbed... Name: Fe53Pd.int URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100421/75f547f7/attachment-0001.bat
[Wien] Problem with DOS for Fe-Pd system
Could you give us the .qtlup/dn files? That is related with the .int file. -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100422/32b8aa8a/attachment.htm
[Wien] Problem with DOS for Fe-Pd system
I checked the qtl file you sent. You do not have any band-dispersion, i.e. all 4 k-points in the file have identical energies. E.g.: ... BAND: 236 0.48370 1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0 ... 0.48370 54 0.005860.00349 0.0 0.00237 0.0 0.00237 0.0 0.48370 55 0.49372 0.48370 1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.008910.00049 0.00021 0.00820 0.00448 0.00372 0.0 ... 0.48370 54 0.012670.00048 0.00028 0.01191 0.00244 0.00947 0.0 0.48370 55 0.49372 0.48370 1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.008920.00049 0.00021 0.00821 0.00448 0.00373 0.0 ... 0.48370 54 0.012670.00048 0.00028 0.01191 0.00244 0.00947 0.0 0.48370 55 0.49372 0.48370 1 0.035550.00938 0.00117 0.02500 0.0 0.02500 0.0 0.48370 2 0.008920.00049 0.00021 0.00821 0.00448 0.00373 0.0 ... When all k-pints have identical energies, the DOS consists of delta-peaks at those energies and since your DOS energy-mesh usually does not coincide with any of those eigenvalues, you find only zero DOS. (You can see in case.outputt that the integrated DOS properly increases whenever an eigenvalue was covered). Check case.output1up*. Are the eigenvalues the same ? Do they agree with the eigenvalues listed in case.qtlup ? Do the k-points agree with case.klist ? Check case.klist: do you have 4 times the same k-point ? In any case. the DOS will be crude. You are using a 3x3x3 supercell, but probably have only a 2x2x2 k-mesh. This is equivalent to a bcc-Fe calculation with only 6x6x6 k-points, which is certainly not sufficient. PS: Next WIEW2k release will have an option to get a DOS with just ONE k-point using a broadening scheme. But be aware of the fact, that this DOS could be lousy unless you have really large cells and depends a lot on the broadening parameters. Maxim Rakitin schrieb: Dear WIEN2k users, I have a problem with DOS for Fe-Pd system. Namely, I got null values for all tot, s, p, d, d-eg, d-t2g, f orbitals, and it seems very strange for me. Calculations of pure Fe gave me correct DOS states. Moreover, I got reasonable results of DOS for Fe-H-Pd system. I performed spin-polarized calculation of Fe53Pd bcc system (see attached Fe53Pd.struct file (after minimization)). I used GGA-PBE96 XC potential., RKmax=8.75, size of k-mesh was 24 (4 irreducible k-points). SCF cycle was started by the following command: *min -j runsp_lapw -p -I -ec 0.0001 -cc 0.001 -fc 1.0 -i 200*, after it minimization completed successfully. Then I ran the following commands to generate *.qtl* files: *x lapw2 -p -c -qtl -up* and *x lapw2 -p -c -qtl -dn*, created Fe53Pd.int file (see in attachment) and ran *x tetra -c -up/-dn*. After it I got Fe53Pd.dosXup/dn files with 0. values for all states. I don't know where the problem came from, maybe I don't have proper *.vector* files in $SCRATCH directory. I've already tried to rerun *x lapw1 -p -c -up/-dn* and then *x lapw2 -p -c -qtl -up/-dn*, but the result was the same. Could anyone suggest me what to do to get correct DOS? Do I need to provide any other input/output file? Any help will be really appreciated. Thanks in advance. *_ Environment:_* *WIEN2k version:* WIEN2k_08.3 (Release 18/9/2008) *Machine type:* cluster with Infiniband interconnect and Torque batch system *OS type:* Linux version 2.6.16.54-0.2.5-smp (geeko at buildhost) (gcc version 4.1.2 20070115 (prerelease) (SUSE Linux)) #1 SMP Mon Jan 21 13:29:51 UTC 2008 *Fortran compiler:* 10.1.015 *MKL libraries:* 10.0.3.020 (em64t) -- Best regards, Maxim Rakitin South Ural State University, Chelyabinsk, Russia email: rms85 at physics.susu.ac.ru web: http://www.susu.ac.ru ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
[Wien] problem with DOS calculations
Dear Dr Blaha and Dr Cottenier, Thanks for your suggestions. I think I have enough information to get the job done. Fhokrul Date: Thu, 25 Feb 2010 17:44:14 +0100 From: pblaha at theochem.tuwien.ac.at To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] problem with DOS calculations I guess we had these questions before. The TETRAHEDRON method calculates the DOS band by band. With one k-point a band consists only of ONE energy and thus would give a delta function. In other words: even if your eigenvalues are at 0.09 (band 1) and 0.11 (band 2), the DOS from tetra at 0.1 is exactly zero (while the integrated DOS (see Stefaans comment) will increase by 2 electrons for the energies 0.099 and 0.100. For one k-point, one needs a histogramm method, i.e. you should specify an energy mesh (eg. 0.005 Ry), then take case.energy (or case.qtl) and then simply count the eigenvalues in each interval (remember, the DOS is the number of states/energy intervall). Finally you may smoothen the curve and put some gauss broadening on it. Stefaan Cottenier schrieb: Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very robust integration of the DOS plotted in case.outputt. Even if the energy step is too large to see a spike, it will appear clearly as a sudden jump of the integrated value. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at - ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Hotmail: Free, trusted and rich email service. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100226/8476ba17/attachment.htm
[Wien] problem with DOS calculations
Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI version of wien2k and have only one k-point. I have used the following steps as usual, x lapw2 -c -qtl -p -up x lapw2 -c -qtl -p -dn edited case.int file x tetra -up x tetra -dn I have tried different range of energies in case.int file but couldn't make it work. I would appreciate if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS for only one k-point. Thanks, Fhokrul _ Hotmail: Trusted email with powerful SPAM protection. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100225/df629fba/attachment.htm
[Wien] problem with DOS calculations
Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI version of wien2k and have only one k-point. I have used the following steps as usual, x lapw2 -c -qtl -p -up x lapw2 -c -qtl -p -dn edited case.int file x tetra -up x tetra -dn I have tried different range of energies in case.int file but couldn't make it work. I would appreciate if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS for only one k-point. Thanks, Fhokrul Hotmail: Trusted email with powerful SPAM protection. Sign up now. https://signup.live.com/signup.aspx?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/
[Wien] problem with DOS calculations
Hi David, Thanks for your quick reply. In my calculations I have thousands of energies (the basis size in my calculations was about 16000) and so I thought if I adjust dE in case.int then I should be able to capture those energies even if I use only one k-point. For example say at gamma point there are ten energies within 1 eV of Fermi level and if I set my window in case.int file within that range, I should be able to see this number in case.dos file. I have tried different energy range and dE values but case.dos file in all cases show zeros in the column for total DOS. Is my argument right? Thanks again, Fhokrul Date: Thu, 25 Feb 2010 13:38:51 + From: dat36 at cam.ac.uk To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] problem with DOS calculations Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI version of wien2k and have only one k-point. I have used the following steps as usual, x lapw2 -c -qtl -p -up x lapw2 -c -qtl -p -dn edited case.int file x tetra -up x tetra -dn I have tried different range of energies in case.int file but couldn't make it work. I would appreciate if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS for only one k-point. Thanks, Fhokrul Hotmail: Trusted email with powerful SPAM protection. Sign up now. https://signup.live.com/signup.aspx?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien _ Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. https://signup.live.com/signup.aspx?id=60969 -- next part -- An HTML attachment was scrubbed... URL: http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20100225/2575f4be/attachment.htm
[Wien] problem with DOS calculations
I believe that as currently structured the utility programs for analyzing the dos only work for more than one k-point. In principle it should not be too hard to wade through the code, see where it is getting confused if there is only one k-point, and change the code slightly so it will do some reasonable broadening. This would certainly be useful. Peter does an amazing job with Wien2k, but he cannot do everything and still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a community project, maybe someone would volunteer to do the above 2010/2/25 Md. Fhokrul Islam fislam at hotmail.com: Hi David, ??? Thanks for your quick reply. In my calculations I have thousands of energies (the basis size in my calculations was about 16000) and so I thought if I adjust dE in case.int then I should be able to capture those energies even if I use only one k-point. For example say at gamma point there are ten energies within 1 eV of Fermi level and if I set my window in case.int file within that range, I should be able to see this number in case.dos file. I have tried different energy range and dE values but case.dos file in all cases show zeros in the column for total DOS. Is my argument right? Thanks again, Fhokrul Date: Thu, 25 Feb 2010 13:38:51 + From: dat36 at cam.ac.uk To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] problem with DOS calculations Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI version of wien2k and have only one k-point. I have used the following steps as usual, x lapw2 -c -qtl -p -up x lapw2 -c -qtl -p -dn edited case.int file x tetra -up x tetra -dn I have tried different range of energies in case.int file but couldn't make it work. I would appreciate if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS for only one k-point. Thanks, Fhokrul Hotmail: Trusted email with powerful SPAM protection. Sign up now. https://signup.live.com/signup.aspx?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] problem with DOS calculations
Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. On Thu, Feb 25, 2010 at 8:44 AM, Laurence Marks L-marks at northwestern.edu wrote: I believe that as currently structured the utility programs for analyzing the dos only work for more than one k-point. In principle it should not be too hard to wade through the code, see where it is getting confused if there is only one k-point, and change the code slightly so it will do some reasonable broadening. This would certainly be useful. Peter does an amazing job with Wien2k, but he cannot do everything and still enjoy life (e.g. go skiing). Since Wien2k is somewhat of a community project, maybe someone would volunteer to do the above 2010/2/25 Md. Fhokrul Islam fislam at hotmail.com: Hi David, ??? Thanks for your quick reply. In my calculations I have thousands of energies (the basis size in my calculations was about 16000) and so I thought if I adjust dE in case.int then I should be able to capture those energies even if I use only one k-point. For example say at gamma point there are ten energies within 1 eV of Fermi level and if I set my window in case.int file within that range, I should be able to see this number in case.dos file. I have tried different energy range and dE values but case.dos file in all cases show zeros in the column for total DOS. Is my argument right? Thanks again, Fhokrul Date: Thu, 25 Feb 2010 13:38:51 + From: dat36 at cam.ac.uk To: wien at zeus.theochem.tuwien.ac.at Subject: Re: [Wien] problem with DOS calculations Dear Fhokrul, With only one k-point you should only have a discrete set of energies. Therefore I think the DOS would be a set of delta functions. Your energy resolution in case.int is unlikely to capture them. Best, David. Md. Fhokrul Islam wrote: Dear Wien2k users, I am trying to calculate DOS for a surface supercell but I am not sure why case.dos1evup file shows only zeros in the columns for density of states. I have calculated DOS many times before without any problem for bulk system. In my surface calculation I have used MPI version of wien2k and have only one k-point. I have used the following steps as usual, x lapw2 -c -qtl -p -up x lapw2 -c -qtl -p -dn edited case.int file x tetra -up x tetra -dn I have tried different range of energies in case.int file but couldn't make it work. I would appreciate if anyone can tell me how to solve this problem or whether there is a problem in calculating DOS for only one k-point. Thanks, Fhokrul Hotmail: Trusted email with powerful SPAM protection. Sign up now. https://signup.live.com/signup.aspx?id=60969 ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- David A. Tompsett Quantum Matter Group Cavendish Laboratory J. J. Thomson Avenue Cambridge CB3 0HE U.K. Tel: +44 7907 566351 (mobile) Fax: +44 1223 768140 http://www-qm.phy.cam.ac.uk/ ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien Your E-mail and More On-the-Go. Get Windows Live Hotmail Free. Sign up now. ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter. -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] problem with DOS calculations
Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very robust integration of the DOS plotted in case.outputt. Even if the energy step is too large to see a spike, it will appear clearly as a sudden jump of the integrated value. Stefaan
[Wien] problem with DOS calculations
Does it work for 1 k-point? On Thu, Feb 25, 2010 at 10:28 AM, Stefaan Cottenier Stefaan.Cottenier at ugent.be wrote: Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very robust integration of the DOS plotted in case.outputt. Even if the energy step is too large to see a spike, it will appear clearly as a sudden jump of the integrated value. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- Laurence Marks Department of Materials Science and Engineering MSE Rm 2036 Cook Hall 2220 N Campus Drive Northwestern University Evanston, IL 60208, USA Tel: (847) 491-3996 Fax: (847) 491-7820 email: L-marks at northwestern dot edu Web: www.numis.northwestern.edu Chair, Commission on Electron Crystallography of IUCR www.numis.northwestern.edu/ Electron crystallography is the branch of science that uses electron scattering and imaging to study the structure of matter.
[Wien] problem with DOS calculations
I guess we had these questions before. The TETRAHEDRON method calculates the DOS band by band. With one k-point a band consists only of ONE energy and thus would give a delta function. In other words: even if your eigenvalues are at 0.09 (band 1) and 0.11 (band 2), the DOS from tetra at 0.1 is exactly zero (while the integrated DOS (see Stefaans comment) will increase by 2 electrons for the energies 0.099 and 0.100. For one k-point, one needs a histogramm method, i.e. you should specify an energy mesh (eg. 0.005 Ry), then take case.energy (or case.qtl) and then simply count the eigenvalues in each interval (remember, the DOS is the number of states/energy intervall). Finally you may smoothen the curve and put some gauss broadening on it. Stefaan Cottenier schrieb: Addendum: you can take the intermediate output, put them into a spreadsheet such as Excel and plot the dos yourself with some broadening -- it works but is not so convenient. Two comments on this: 1) you can specify a broadening in case.int (see Sec. 8.1.3 of the UG) 2) there is a very robust integration of the DOS plotted in case.outputt. Even if the energy step is too large to see a spike, it will appear clearly as a sudden jump of the integrated value. Stefaan ___ Wien mailing list Wien at zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien -- - Peter Blaha Inst. Materials Chemistry, TU Vienna Getreidemarkt 9, A-1060 Vienna, Austria Tel: +43-1-5880115671 Fax: +43-1-5880115698 email: pblaha at theochem.tuwien.ac.at -
