Re: [Wien] Irrep output file
Hi Gavin, Thank you for your reply. I have another calculation with a different k-path but output file still contains "??" marks. I am also not sure if the complex numbers are the characters of the point group. Here are few bands at a general k-points which belongs to C1 point group. This group has only unit operator, E. So, the character of E should be 1. But the numbers listed under operator E in the output file are clearly different, and doesn't look like due to rounding error. Maybe I misunderstood the output file. knum = 2kname= k = 0.00 0.00 0.225000 The point group is C1 1 symmetry operations in 1 classes E G1A1 1 -- G2A1/2 1 bnd ndg eigval E 152-4.673171 1.56-0.00i ?? 172-4.673047 0.04+0.00i ?? 192-4.673041 0.03-0.00i ?? 214-4.672125 0.07-0.00i ?? Thanks, Fhokrul From: Wien on behalf of Gavin Abo Sent: Sunday, June 21, 2020 3:35 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Irrep output file I'm not sure that I have the proper answers but given below is what I'm currently thinking they might be. I am trying to extract irreducible representation of eigenvalues. I have obtained the case.outputirso and case.irrepso files. But I am not sure if I understood these files correctly. The Ci point group has two irreducible representations as listed in the file but many of the eigenstates are labelled by "??". Am I doing anything wrong? The 3.99-0.00i 0.00+0.00i for band 109 for E and I values, respectively, look very close to 4.00+0.00i 0.00-0.00i for band 105. I wondering if perhaps there is some round off error where the ?? might indicate that the program was not able to identify a irreducible representation label corresponding to 3.99-0.00i 0.00+0.00i (since it would need to be 4.00+0.00i 0.00-0.00 to have G2+ + G2+ + G2- + G2- in this case). I'm wondering if that would be effected by your k-mesh. Have you tried change it to see if the values change? There is also a tolerance value (TOL variable) in SRC_irrep/wrtir.f that looks like it could be adjusted. Though, I would only fiddle with that as a last resort. The bands 105 -108 are four-fold degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? I believe you are right about that. Also, can anyone please clarify what are the complex numbers under operators E and I? Since in some point groups the characters can be complex [1], I guessing the developer for programming simplicity decided to output the results always in complex number notation even though in many cases it is only a real number. For your calculation, it appears to be only be a real number as the imaginary part is zero (i.e., 0.00i). [1] https://chem.libretexts.org/Courses/Pacific_Union_College/Quantum_Chemistry/12%3A_Group_Theory_-_The_Exploitation_of_Symmetry/12.06%3A_Character_Tables#Irreducible_representations_with_complex_characters case. outputirso: The point group is Ci 2 symmetry operations in 2 classes Table 6 on page 32 in Koster et al [7] Table 11.4 on page 138 in Altmann et al [8] E I G1+ A1g1 1 G1-A1u1-1 G2+ A1/2g 1 1 G2- A1/2u 1-1 class, symmetry ops, exp(-i*k*taui) E2 (+1.00 0.00i) I1 (+1.00 0.00i) bnd ndg eigval E I 1 2 -4.675588 1.99+0.00i -1.99-0.00i ?? 3 2 -4.675572 1.99-0.00i 1.99-0.00i ?? 5 2 -4.674606 1.98-0.00i -1.98+0.00i ?? ... ... 97 4 -4.261267 3.97+0.00i -0.00-0.00i ?? 101 4 -4.261167 3.99-0.00i 0.01+0.00i ?? 105 4 -4.260795 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2- 109 4 -4.259344 3.99-0.00i 0.00+0.00i ?? 113 4 -4.258747 4.00+0.00i 0.00-0.00i =G2+ + G2+ + G2- + G2- 117 4 -4.258715 4.00-0.00i 0.00+0.00i =G2+ + G2+ + G2- + G2- 121 4 -2.13 3.90-0.00i -0.01-0.00i ?? 125 4 -2.333098 4.00+0.00i -0.00-0.00i =G2+ + G2+ + G2- + G2- 129 4 -2.332321 3.93+0.00i -0.02+0.00i ?? The corresponding bands in the case.irrepso file: 104 4 -4.2611650 00 00 00 0 105 4 -4.2607952 12 1 -2 1 -2 1 106 4 -4.2607952 12 1 -2 1 -2 1 107 4 -4.2607912 12 1 -2 1 -2 1 108 4 -4.2607912 12 1 -2 1 -2 1 109 4 -4.2593440 00 00 00 0 110 4 -4.2593440 00 00 00 0 What are the numbers in column 4-7? In case. outputirso for band 105, there is: G2+ + G2+ + G2- + G2- In case.irrepso for band 105, there is: 2 12 1 -2 1 -2 1 The columns 4 & 5, 6 & 7, 8 & 9, and 10 & 11 might correspond to irreducible
Re: [Wien] Query regarding structure optimization
Should I edit the optimize.job file by the following way; runsp_lapw -dm -orb -ec 0.0001 -cc 0.01 -fc 1 -min to run simultaneous optimization of force with -dm -orb switch on On Sun, 21 Jun 2020 at 13:16, shamik chakrabarti wrote: > Thank you Sir. Your advice will be helpful. > > With regards , > > On Sun, Jun 21, 2020, 12:50 Peter Blaha > wrote: > >> YES ! Force optimization is MUCH more important than anything else. >> Lattice parameters are usually well known from experiment (and more >> accurate than DFT), but atomic positions are often NOT well known >> experimentally. >> >> Exception: Some structures like NaCl have "fixed positions by symmetry". >> So you have to find out yourself, if you have forces. >> >> How to do: Simply edit optimize.job and activate the -min switch in >> the run_lapw line. >> >> ad 2): If your minimum is close enough to one of your relaxed structures: >> no >> However, whenever you change a,b or c, do a force optimization. >> >> On 6/21/20 9:01 AM, shamik chakrabarti wrote: >> > Dear Wien2k users, >> > >> > I have two queries; >> > >> > (1) Should we have to do force minimization *simultaneously* for each >> > step (a) V optimization, (b) c/a optimization, (c) b/a optimization for >> > a orthorhombic crystal? >> > >> > (2) After a, b, c optimization should we have to do force minimization >> > again? (I think yes!) >> > >> > with regards, >> > >> > -- >> > Dr. Shamik Chakrabarti >> > Research Fellow >> > Department of Physics >> > Indian Institute of Technology Patna >> > Bihta-801103 >> > Patna >> > Bihar, India >> > >> > ___ >> > 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/TC_Blaha >> -- >> ___ >> 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 >> > -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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] Query regarding structure optimization
Thank you Sir. Your advice will be helpful. With regards , On Sun, Jun 21, 2020, 12:50 Peter Blaha wrote: > YES ! Force optimization is MUCH more important than anything else. > Lattice parameters are usually well known from experiment (and more > accurate than DFT), but atomic positions are often NOT well known > experimentally. > > Exception: Some structures like NaCl have "fixed positions by symmetry". > So you have to find out yourself, if you have forces. > > How to do: Simply edit optimize.job and activate the -min switch in > the run_lapw line. > > ad 2): If your minimum is close enough to one of your relaxed structures: > no > However, whenever you change a,b or c, do a force optimization. > > On 6/21/20 9:01 AM, shamik chakrabarti wrote: > > Dear Wien2k users, > > > > I have two queries; > > > > (1) Should we have to do force minimization *simultaneously* for each > > step (a) V optimization, (b) c/a optimization, (c) b/a optimization for > > a orthorhombic crystal? > > > > (2) After a, b, c optimization should we have to do force minimization > > again? (I think yes!) > > > > with regards, > > > > -- > > Dr. Shamik Chakrabarti > > Research Fellow > > Department of Physics > > Indian Institute of Technology Patna > > Bihta-801103 > > Patna > > Bihar, India > > > > ___ > > 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/TC_Blaha > -- > ___ > 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] Query regarding structure optimization
YES ! Force optimization is MUCH more important than anything else. Lattice parameters are usually well known from experiment (and more accurate than DFT), but atomic positions are often NOT well known experimentally. Exception: Some structures like NaCl have "fixed positions by symmetry". So you have to find out yourself, if you have forces. How to do: Simply edit optimize.job and activate the -min switch in the run_lapw line. ad 2): If your minimum is close enough to one of your relaxed structures: no However, whenever you change a,b or c, do a force optimization. On 6/21/20 9:01 AM, shamik chakrabarti wrote: Dear Wien2k users, I have two queries; (1) Should we have to do force minimization *simultaneously* for each step (a) V optimization, (b) c/a optimization, (c) b/a optimization for a orthorhombic crystal? (2) After a, b, c optimization should we have to do force minimization again? (I think yes!) with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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/TC_Blaha -- ___ 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] Query regarding structure optimization
Dear Wien2k users, I have two queries; (1) Should we have to do force minimization *simultaneously* for each step (a) V optimization, (b) c/a optimization, (c) b/a optimization for a orthorhombic crystal? (2) After a, b, c optimization should we have to do force minimization again? (I think yes!) with regards, -- Dr. Shamik Chakrabarti Research Fellow Department of Physics Indian Institute of Technology Patna Bihta-801103 Patna Bihar, India ___ 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
