[Wien] Fermi level of band plot
Dear WIEN2k users： When I plot band structures in some cases， the value of the Fermi level ':FER' are not the same in case.scf and case.scf2(up). In some cases, the difference can be get large to 0.1 eV. Which one should I need to use ? In my understanding, the ':FER' in case.scf should be more precise, because we using all the k-points to calculate the Fermi energy. However, in band plot(-band) mode, we only using the k point along high-symmetry path. In fact, I don't know how to calculate Fermi level in case.scf2(up) in band plot mode. What makes me confusing is: in one semiconductor type material calculation, using scf2 Fermi energy can give a nice gap. But the Fermi energy in case.scf will causing a little touch of Fermi level to the top of valence band. Best regards! ___ 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] BAND-PLOT BUG
Dear Peter Blaha： Now I know what happens in my calculations. Yeah, as you mentioned, the main error in my calculations are I gave a wrong dmatup (dn) file when using orb in lapw2 with -qtl switch and the extra orb step write a wrong density matrices. Thanks very much ! > -原始邮件- > 发件人: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> > 发送时间: 2017-12-16 22:41:54 (星期六) > 收件人: wien@zeus.theochem.tuwien.ac.at > 抄送: > 主题: Re: [Wien] BAND-PLOT BUG > > After you have done a scf calculation (or use restore_lapw XXX) you > should in general NEVER again run > > x lapw0 (why would you create a new potential ??? > x orb -up/dn (why would you create new vorbup/dn files ?? > > For a band structure just do: > > x lapw1 -p -band -up (dn) -orb > x lapw2 -p -band -up (dn) -qtl # but NOT -orb !!! > x spaghetti -p -up (dn) > > for lapw1 the -orb switch adds the LDA+U potential to the hamiltonian. > So you clearly need it. > for lapw2 -orb directs lapw2 to calculate a new dmatup (dn) file. But > since you have -qtl, this is done for all states, not just the occupied > ones and for a k-mesh along the symmetry lines and not a uniform mesh in > the BZ. Thus you "destroy" your density matrices. > > And if you rerunx orb afterwards, a new orbital potential (vorb) > is calculated from the wrong density matrix (dmat); clearly the results > must be wrong. > > It has NOTHING to do with clean_lapw > > Hopefully, you have issued a save_lapw xxx before that, than you can > recover using restore xxx; otherwise you have destroyed your scf > solution (there might be a case.vorbup_old and case.dmatup_old (dn), > which you probably could also copy back. > > > Am 15.12.2017 um 21:23 schrieb 徐远骥: > > Dear all: > > > > I am doing GGA+U calculations using the newest WIEN2K_17 version > > now. After I get the covered GGA+U results, I am using the following > > commands to plot the band: > > > > x lapw0 -p > > x orb -up -p > > x orb -dn -p > > x lapw1 -orb -band -up -p > > x lapw1 -orb -band -dn -p > > x lapw2 -orb -band -qtl -up -p > > x lapw2 -orb -band -qtl -dn -p > > x spaghetti -up -p > > x spaghetti -dn -p > > > > and I am get the right results! > > > > > > Then, I using "clean -s" to clean the results and running the > > following commands: > > > > x lapw0 -p > > x orb -up -p > > x orb -dn -p > > x lapw1 -orb -band -up -p > > x lapw1 -orb -band -dn -p > > x lapw2 -band -qtl -up -p > > x lapw2 -band -qtl -dn -p > > x spaghetti -up -p > > x spaghetti -dn -p > > > > sure, I am get the wrong results.(This means the new version > > WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands). > > > > Then I using "clean -s" to clean the results again and running the > > following commands again in the same directory: > > > > x lapw0 -p > > x orb -up -p > > x orb -dn -p > > x lapw1 -orb -band -up -p > > x lapw1 -orb -band -dn -p > > x lapw2 -orb -band -qtl -up -p > > x lapw2 -orb -band -qtl -dn -p > > x spaghetti -up -p > > x spaghetti -dn -p > > > > But the results is not change again and can't go back to the right results. > > > > I don't know if this situation appears in your calculations ? If it > > appears in your calculations, you should be careful. > > > > Best wishes! > > > > Yours > > > > > > > > > > > > -- > > Xu yuanji(徐远骥) > > T03,Institute of Physics > > University of Chinese Academy of Sciences (UCAS) > > Mobile: 0086-153 1372 6987 > > E-mail: yuanj...@iphy.ac.cn <mailto:yuanj...@iphy.ac.cn> > > > > > > ___ > > 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 > > > > -- > ------ > 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/tc_blaha
Re: [Wien] BAND-PLOT BUG
Thanks very much! Yeah, using the version before WIEN2K_17, lapw2 are sure not with -orb。 But in the win2k_17 version, we should using -orb in lapw2. You can confirm this when you look at into the case.dayfile file, such as below: using WIEN2k_17.1 (Release 30/6/2017) in /pub/software/WIEN2k_17 start (Sat Dec 16 04:02:01 HKT 2017) with lapw0 (100/99 to go) cycle 1 (Sat Dec 16 04:02:01 HKT 2017) (100/99 to go) > lapw0 -p(04:02:01) starting parallel lapw0 at Sat Dec 16 04:02:01 HKT > 2017 .machine0 : 1 processors running lapw0 remotely on node16 0.167u 0.159s 0:03.21 9.6% 0+0k 200+88io 0pf+0w > orb -up -p (04:02:05) 0.009u 0.006s 0:00.12 0.0% 0+0k 128+64io 0pf+0w > orb -dn -p (04:02:05) 0.006u 0.008s 0:00.13 0.0% 0+0k 64+64io 0pf+0w > lapw1 -up -p -orb (04:02:06) starting parallel lapw1 at Sat Dec > 16 04:02:07 HKT 2017 -> starting parallel LAPW1 jobs at Sat Dec 16 04:02:07 HKT 2017 running LAPW1 in parallel mode (using .machines) 6 number_of_parallel_jobs node16(48) 1.777u 0.082s 2.09 88.57% 0+0k 0+0io 0pf+0w node16(48) 1.710u 0.063s 2.03 87.34% 0+0k 0+0io 0pf+0w node16(48) 1.658u 0.072s 2.04 84.76% 0+0k 0+0io 0pf+0w node16(48) 1.701u 0.066s 2.04 86.24% 0+0k 0+0io 0pf+0w node16(47) 1.583u 0.070s 1.91 86.45% 0+0k 0+0io 0pf+0w node16(47) 1.485u 0.053s 1.80 85.21% 0+0k 0+0io 0pf+0w Summary of lapw1para: node16k=286 user=9.914 wallclock=1233.17 1.255u 2.194s 0:08.83 38.9% 0+0k 608+1680io 0pf+0w copying vectorup on node16 to gga_u5.vectordn_1 copying vectorup on node16 to gga_u5.vectordn_2 copying vectorup on node16 to gga_u5.vectordn_3 copying vectorup on node16 to gga_u5.vectordn_4 copying vectorup on node16 to gga_u5.vectordn_5 copying vectorup on node16 to gga_u5.vectordn_6 > lapw2 -up -p -orb (04:02:20) running LAPW2 in parallel mode node16 0.933u 0.058s 1.07 92.44% 0+0k 0+0io 0pf+0w node16 1.020u 0.048s 1.20 88.93% 0+0k 0+0io 0pf+0w node16 0.951u 0.048s 1.10 90.57% 0+0k 0+0io 0pf+0w node16 0.980u 0.038s 1.11 91.22% 0+0k 0+0io 0pf+0w node16 0.866u 0.032s 0.99 90.52% 0+0k 0+0io 0pf+0w node16 0.722u 0.037s 0.82 91.89% 0+0k 0+0io 0pf+0w Summary of lapw2para: node16user=5.472 wallclock=922.97 1.369u 1.713s 0:06.46 47.5% 0+0k 4808+io 0pf+0w > lcore -up (04:02:27) 0.027u 0.005s 0:00.15 13.3% 0+0k 0+312io 0pf+0w > lcore -dn (04:02:28) 0.026u 0.008s 0:00.16 12.5% 0+0k 352+312io 0pf+0w > mixer -orb (04:02:29) 0.048u 0.027s 0:00.26 23.0% 0+0k 1192+1712io 0pf+0w :ENERGY convergence: 1 0.0001 .70965000 :CHARGE convergence: 0 0.0001 .001174 cycle 2 (Sat Dec 16 04:02:30 HKT 2017) (99/98 to go) Best wishes！ Yours -原始邮件- 发件人:"Dr. K. C. Bhamu" <kcbham...@gmail.com> 发送时间:2017-12-16 13:29:38 (星期六) 收件人: "A Mailing list for WIEN2k users" <Wien@zeus.theochem.tuwien.ac.at> 抄送: 主题: Re: [Wien] BAND-PLOT BUG Check whether you can use - orb with lapw2 or not. I have doubt. Bhamu On Dec 16, 2017 1:54 AM, "徐远骥" <yuanj...@iphy.ac.cn> wrote: Dear all: I am doing GGA+U calculations using the newest WIEN2K_17 version now. After I get the covered GGA+U results, I am using the following commands to plot the band: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -orb -band -qtl -up -p x lapw2 -orb -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p and I am get the right results! Then, I using "clean -s" to clean the results and running the following commands: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -band -qtl -up -p x lapw2 -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p sure, I am get the wrong results.(This means the new version WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands). Then I using "clean -s" to clean the results again and running the following commands again in the same directory: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -orb -band -qtl -up -p x lapw2 -orb -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p But the results is not change again and can't go back to the right results. I don't know if this situation appears in your calculations ? If it appears in your calculations, you should be careful. Best wishes! Yours -- Xu yuanji(徐远骥) T03,Institute of Physics University of Chinese Academy of Sciences (UCAS) Mobile: 0086-153 1372 6987 E-mail: yuanj...@iphy.ac.cn ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theochem.tuwien.ac.at/mailman/li
[Wien] BAND-PLOT BUG
Dear all: I am doing GGA+U calculations using the newest WIEN2K_17 version now. After I get the covered GGA+U results, I am using the following commands to plot the band: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -orb -band -qtl -up -p x lapw2 -orb -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p and I am get the right results! Then, I using "clean -s" to clean the results and running the following commands: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -band -qtl -up -p x lapw2 -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p sure, I am get the wrong results.(This means the new version WIEN2K_17 is different with WIEN2K_14 when plotting gga+u bands). Then I using "clean -s" to clean the results again and running the following commands again in the same directory: x lapw0 -p x orb -up -p x orb -dn -p x lapw1 -orb -band -up -p x lapw1 -orb -band -dn -p x lapw2 -orb -band -qtl -up -p x lapw2 -orb -band -qtl -dn -p x spaghetti -up -p x spaghetti -dn -p But the results is not change again and can't go back to the right results. I don't know if this situation appears in your calculations ? If it appears in your calculations, you should be careful. Best wishes! Yours -- Xu yuanji(徐远骥) T03,Institute of Physics University of Chinese Academy of Sciences (UCAS) Mobile: 0086-153 1372 6987 E-mail: yuanj...@iphy.ac.cn ___ 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] local coordinate direction
Dear Peter Blaha: Thanks a lot for your kind reply. I have got the ideal from your example you give! Best regards! Y.J Xu > -原始邮件- > 发件人: "Peter Blaha" <pbl...@theochem.tuwien.ac.at> > 发送时间: 2016年4月26日 星期二 > 收件人: "A Mailing list for WIEN2k users" <wien@zeus.theochem.tuwien.ac.at> > 抄送: > 主题: Re: [Wien] local coordinate direction > > This is most easily clarified when looking into case.scf. > > Below is an example, similar to yours: > > As you can read, the requirement for PG 2/m is to have a 2||z, but in > the crystal this 2-axis is || to x. Thus the local coordinate system > must be such, that the local z-axis points into the crystal x-direction > (your d-z2 orbital points into "x"). > > ATOM: 2 > Cu operation # 1 1 > Cu operation # 2 -1 > Cu operation # 3 2 || x > Cu operation # 8 m n x >pointgroup is 2/m (neg. iatnr!!) >axes should be: 2 || z, m n z >z-rotation vector: 1. 0. 0. >y-rotation vector: 0. 1. 0.0 >WARNING: LOCAL ROTATION MATRIX CHANGED > LOCAL ROT MATRIX: NEWOLD > 0.000 0.000 1.000 1.000 0.000 0.000 > 1.000 0.000 0.000 0.000 1.000 0.000 > 0.000 1.000 0.000 0.000 0.000 1.000 > > > Am 26.04.2016 um 04:20 schrieb 徐远骥: > > Dear everyone: > >I am doing the band structure with band character plotting. I > > want plot the Mn atom's dz2 character. As we know, in wien2k the atom's > > orbital are define in its local coordinate system. > >In the .struct file, the crystal is Orthorhombic with lattice > > vector a,b,c and the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0). > >My question is the Mn dz2 orbital point to what direction(lattice > > vector a or b?) in wien2k program? > >Best wishes! > >Y.J Xu > > > > > > > > > > > > ___ > > 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 > > > > -- > -- > 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 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] local coordinate direction
Dear everyone: I am doing the band structure with band character plotting. I want plot the Mn atom's dz2 character. As we know, in wien2k the atom's orbital are define in its local coordinate system. In the .struct file, the crystal is Orthorhombic with lattice vector a,b,c and the local matrix of Mn atom are (0 0 1, 1 0 0, 0 1 0). My question is the Mn dz2 orbital point to what direction(lattice vector a or b?) in wien2k program? Best wishes! Y.J Xu ___ 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] how to relax atom position in no-collinear wien2k calculation
Dear Laurence Marks: Thank you for your advise. Does this mean I can not use this version of NCM to relax atom positions? Best wishes! -原始邮件- 发件人: Laurence Marks l-ma...@northwestern.edu 发送时间: 2015年7月31日 星期五 收件人: A Mailing list for WIEN2k users wien@zeus.theochem.tuwien.ac.at 抄送: 主题: Re: [Wien] how to relax atom position in no-collinear wien2k calculation I believe you have to use the older PORT method, I don't think the newest mixer is in the non-collinear code. --- Professor Laurence Marks Department of Materials Science and Engineering Northwestern University http://www.numis.northwestern.edu Corrosion in 4D 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 Jul 31, 2015 2:51 AM, 徐远骥 yuanj...@iphy.ac.cn wrote: Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 -ec 0.0001 . But after self-consistent cycle, the case.struct file is the same as I input. There is no change. So I want to ask, how to operation in correct way to relax the atom position? Best wishes! -- Xu yuanji University of Chinese Academy of Sciences (UCAS) E-mail: yuanj...@iphy.ac.cn -- Xu yuanji(徐远骥) T03,Institute of Physics University of Chinese Academy of Sciences (UCAS) Mobile: 0086-153 1372 6987 E-mail: yuanj...@iphy.ac.cn ___ 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] how to relax atom position in no-collinear wien2k calculation
Dear all: I use the no-collinear wien2k code to relax atom position. As I usually do in the collinear wien2k code(there is no problem in collinear code calculation), I change the case.inm file switch parameter MSR1 to MSR1a. And when I run the program, I use option runncm -fc 1 -cc 0.0001 -ec 0.0001 . But after self-consistent cycle, the case.struct file is the same as I input. There is no change. So I want to ask, how to operation in correct way to relax the atom position? Best wishes! -- Xu yuanji University of Chinese Academy of Sciences (UCAS) E-mail: yuanj...@iphy.ac.cn ___ 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
