[Wien] Boltztrap- working with nanowires
Wein users, I am trying to use BoltzTraP to calculate conductivity for a 001 Si nanowire. Looking in the ***.outputtrans file I see the following error: WARNING - kcomp: large error in re-interpolation of elec bands The error is outputted from line 64 of the kcomp.F90 routine in BoltzTraP. I think this indicates that the Fourier interpolation of the bands has failed, since BoltzTraP cannot find the Fermi level after this happens. I think I may have something wrong with my ***.struct file used by BoltzTraP based on the k mesh I am using. The ***.struct file is short: BoltzTraP geometry file 0.60E+020.00E+000.00E+00 0.00E+000.60E+020.00E+00 0.00E+000.00E+000.1026121700E+02 4 100 010 001 ! symmetry rotation matrix isym = 1 -100 0 -10 001 ! symmetry rotation matrix isym = 2 010 100 001 ! symmetry rotation matrix isym = 3 0 -10 -100 001 ! symmetry rotation matrix isym = 4 The nanowire is periodic along the z direction. I have tried several different k grid combinations that all produce the same error. The only test k grid that worked with this structure has completely flat energy bands. I have been able to calculate quantities accurately for bulk Si, diamond, and graphite. Any suggestions? Thanks, Chris ___ 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] MSR1a in case.inm but getting PRATT mixing
case.inorb has nothing to do with the mixer (and is ok). Ceckout in more detail what case.scfm says about mixing, but when your positions change, FRMS gets smaller and finally the forces are close to zero and the :ENE is lower than in the unrelaxed case, it should be fine. On 10/17/2014 02:43 AM, Kortan, Victoria R wrote: Thank you very much for the replies. I have deleted the *bro* files and moved the case.scf to case.scf_old, and I still get the same result ie all 18 cycles still print: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 Maybe there is something wrong with my case.inorb file (I'll add the text to the bottom of the e-mail, just in case the error is there). But, as has been pointed out, since :FRMS is being printed in case.scf MSR1a must be in use - so is it safe to assume this is sort of a moot point? Thanks, ~Victoria (single Er, atom #65, in Si64 supercell) case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 65 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.63 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 -- *From:* wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [l-ma...@northwestern.edu] *Sent:* Wednesday, October 15, 2014 6:28 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing First, MSR1a is a bit better in version 13, so updating would help. (13 14 are about the same, the next one should be better, fingers crossed.) There are four ways this might happen (maybe) a) You have old *bro* files around. Try deleting them. b) Something is wrong with your inorb so your U is not working right. c) Your case.scf file has some strange characters in it from an MPI problem or OS crash. Do mv case.scf case.scf_old d) Something else. The mixer thinks there is something inconsistent between the previous history files and the current cycle, so is reverting to a failsafe Pratt. If none of the above work please send case.scf to my private email. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu MURI4D.numis.northwestern.edu http://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 On Oct 15, 2014 6:01 PM, Kortan, Victoria R victoria-povi...@uiowa.edu mailto:victoria-povi...@uiowa.edu wrote: Dear Wien Users, I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic positions. This is an LDA+U(for the f orbitals of the Er) spin polarized calculation. I have run (as suggested in the mixer ReadMe (VER5.3)): runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the calculation) and it looks like the calculation is headed in the correct direction (FRMS decreasing, DIS decreasing). I would like to use the MSR1a mixing method, but am having trouble making that happen. I have changed MSR1 to MSR1a in case.inm, but when I do grep :MIX case.scf I get lines like: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 instead of what is listed in the mixer ReadMe, ie :MIX : MSR1a REGULARIZATION I'm not sure why I'm not using MSR1a in this case, maybe I'm missing something obvious? Thanks in advance for any help/hints/advice/insight, ~Victoria ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982 Email: bl...@theochem.tuwien.ac.atWIEN2k: http://www.wien2k.at WWW: http://www.imc.tuwien.ac.at/staff/tc_group_e.php -- ___ 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] Calculation of optical properties by including Spin-orbit interaction-reg.
Dear Prof. Peter Blaha and Wien users, In order to calculate optical properties of a material by including spin-orbit coupling, I used the following steps. x kgen x lapw1 x lapwso x lapw2 -fermi -so x optic -so x joint x kram After completion of x optic -so step, I got the case.symmat file, which contains the following information in it. 3 Re xxRe yyRe zz ALL KP: 1 NEMIN NEMAX : 1 100 dE: -5.0 5.0 K: 1 1 1 NaN NaN NaN 1 2 0.00E+00 0.00E+00 0.00E+00 1 3 NaN NaN NaN 1 4 NaN NaN NaN 1 5 NaN NaN NaN 1 6 NaN NaN NaN 1 7 NaN NaN NaN 1 8 NaN NaN NaN 1 9 NaN NaN NaN 1 10 NaN NaN NaN 1 11 NaN NaN NaN 1 12 NaN NaN NaN 1 13 NaN NaN NaN 1 14 NaN NaN NaN 1 15 NaN NaN NaN .. .. so on. How to rectify this problem ? Thanks in advance Regards Yedukondalu. N ___ 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] MSR1a in case.inm but getting PRATT mixing
Sorry Peter, but if every cycle is a PRATT step with 0.035 something is wrong. One way this can occur is if the mixer thinks there was no vorb in the previous cycle but there is one now (or the opposite). Then a failsafe Pratt step is used. I am not certain that a clean user message is printed out, particularly with a older version. There might be something in case.scfm or case.outputm. If nothing is apparent please send me those files and I can probably work it out. case.inorb has nothing to do with the mixer (and is ok). Ceckout in more detail what case.scfm says about mixing, but when your positions change, FRMS gets smaller and finally the forces are close to zero and the :ENE is lower than in the unrelaxed case, it should be fine. On 10/17/2014 02:43 AM, Kortan, Victoria R wrote: Thank you very much for the replies. I have deleted the *bro* files and moved the case.scf to case.scf_old, and I still get the same result ie all 18 cycles still print: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 Maybe there is something wrong with my case.inorb file (I'll add the text to the bottom of the e-mail, just in case the error is there). But, as has been pointed out, since :FRMS is being printed in case.scf MSR1a must be in use - so is it safe to assume this is sort of a moot point? Thanks, ~Victoria (single Er, atom #65, in Si64 supercell) case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 65 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.63 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 -- *From:* wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [l-ma...@northwestern.edu] *Sent:* Wednesday, October 15, 2014 6:28 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing First, MSR1a is a bit better in version 13, so updating would help. (13 14 are about the same, the next one should be better, fingers crossed.) There are four ways this might happen (maybe) a) You have old *bro* files around. Try deleting them. b) Something is wrong with your inorb so your U is not working right. c) Your case.scf file has some strange characters in it from an MPI problem or OS crash. Do mv case.scf case.scf_old d) Something else. The mixer thinks there is something inconsistent between the previous history files and the current cycle, so is reverting to a failsafe Pratt. If none of the above work please send case.scf to my private email. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu MURI4D.numis.northwestern.edu http://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 On Oct 15, 2014 6:01 PM, Kortan, Victoria R victoria-povi...@uiowa.edu mailto:victoria-povi...@uiowa.edu wrote: Dear Wien Users, I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic positions. This is an LDA+U(for the f orbitals of the Er) spin polarized calculation. I have run (as suggested in the mixer ReadMe (VER5.3)): runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the calculation) and it looks like the calculation is headed in the correct direction (FRMS decreasing, DIS decreasing). I would like to use the MSR1a mixing method, but am having trouble making that happen. I have changed MSR1 to MSR1a in case.inm, but when I do grep :MIX case.scf I get lines like: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 instead of what is listed in the mixer ReadMe, ie :MIX : MSR1a REGULARIZATION I'm not sure why I'm not using MSR1a in this case, maybe I'm missing something obvious? Thanks in advance for any help/hints/advice/insight, ~Victoria ___ 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 -- P.Blaha -- Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna Phone: +43-1-58801-165300 FAX: +43-1-58801-165982
Re: [Wien] MSR1a in case.inm but getting PRATT mixing
Is there a case.inM? On Oct 17, 2014 7:05 AM, Laurence Marks l-ma...@northwestern.edu wrote: Sorry Peter, but if every cycle is a PRATT step with 0.035 something is wrong. One way this can occur is if the mixer thinks there was no vorb in the previous cycle but there is one now (or the opposite). Then a failsafe Pratt step is used. I am not certain that a clean user message is printed out, particularly with a older version. There might be something in case.scfm or case.outputm. If nothing is apparent please send me those files and I can probably work it out. case.inorb has nothing to do with the mixer (and is ok). Ceckout in more detail what case.scfm says about mixing, but when your positions change, FRMS gets smaller and finally the forces are close to zero and the :ENE is lower than in the unrelaxed case, it should be fine. On 10/17/2014 02:43 AM, Kortan, Victoria R wrote: Thank you very much for the replies. I have deleted the *bro* files and moved the case.scf to case.scf_old, and I still get the same result ie all 18 cycles still print: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 Maybe there is something wrong with my case.inorb file (I'll add the text to the bottom of the e-mail, just in case the error is there). But, as has been pointed out, since :FRMS is being printed in case.scf MSR1a must be in use - so is it safe to assume this is sort of a moot point? Thanks, ~Victoria (single Er, atom #65, in Si64 supercell) case.inorb 1 1 0 nmod, natorb, ipr PRATT 1.0BROYD/PRATT, mixing 65 1 3 iatom nlorb, lorb 1 nsic 0..AFM, 1..SIC, 2..HFM 0.63 0.00U J (Ry) Note: we recommend to use U_eff = U-J and J=0 -- *From:* wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Laurence Marks [l-ma...@northwestern.edu] *Sent:* Wednesday, October 15, 2014 6:28 PM *To:* A Mailing list for WIEN2k users *Subject:* Re: [Wien] MSR1a in case.inm but getting PRATT mixing First, MSR1a is a bit better in version 13, so updating would help. (13 14 are about the same, the next one should be better, fingers crossed.) There are four ways this might happen (maybe) a) You have old *bro* files around. Try deleting them. b) Something is wrong with your inorb so your U is not working right. c) Your case.scf file has some strange characters in it from an MPI problem or OS crash. Do mv case.scf case.scf_old d) Something else. The mixer thinks there is something inconsistent between the previous history files and the current cycle, so is reverting to a failsafe Pratt. If none of the above work please send case.scf to my private email. ___ Professor Laurence Marks Department of Materials Science and Engineering Northwestern University www.numis.northwestern.edu http://www.numis.northwestern.edu MURI4D.numis.northwestern.edu http://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 On Oct 15, 2014 6:01 PM, Kortan, Victoria R victoria-povi...@uiowa.edu mailto:victoria-povi...@uiowa.edu wrote: Dear Wien Users, I am running WIEN2k_12.1 and attempting to calculate the total energy of an Er atom at an interstitial position in a 2x2x2 Si supercell with relaxed atomic positions. This is an LDA+U(for the f orbitals of the Er) spin polarized calculation. I have run (as suggested in the mixer ReadMe (VER5.3)): runsp_lapw -orb -cc 0.1 -ec 0.25 -fc 20 -p with a 1x1x1 k-mesh and RKMAX = 7 (just to get a feel for the calculation) and it looks like the calculation is headed in the correct direction (FRMS decreasing, DIS decreasing). I would like to use the MSR1a mixing method, but am having trouble making that happen. I have changed MSR1 to MSR1a in case.inm, but when I do grep :MIX case.scf I get lines like: :MIX : PRATT REGULARIZATION: 2.50E-04 GREED: 0.035 instead of what is listed in the mixer ReadMe, ie :MIX : MSR1a REGULARIZATION I'm not sure why I'm not using MSR1a in this case, maybe I'm missing something obvious? Thanks in advance for any help/hints/advice/insight, ~Victoria ___ 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 --
