[Wien] Irrep output file
Dear users, 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 bands 105 -108 are four-fold degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what are the complex numbers under operators E and I? 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? Thanks, Fhokrul ___ 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] 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+ A1g 1 1 G1- A1u 1 -1 G2+ A1/2g 1 1 G2- A1/2u 1 -1 class, symmetry ops, exp(-i*k*taui) E 2 (+1.00 0.00i) I 1 (+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 -4.261165 0 0 0 0 0 0 0 0 105 4 -4.260795 2 1 2 1 -2 1 -2 1 106 4 -4.260795 2 1 2 1 -2 1 -2 1 107 4 -4.260791 2 1 2 1 -2 1 -2 1 108 4 -4.260791 2 1 2 1 -2 1 -2 1 109 4 -4.259344 0 0 0 0 0 0 0 0 110 4 -4.259344 0 0 0 0 0 0 0 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 1 2 1 -2 1 -2 1 The columns 4 & 5, 6 & 7, 8 & 9, and 10 & 11 might correspond to irreducible representation numbers that correspond with the labels (e.g., G2+ with 2 1 and G2- with -2 1). ___ 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] 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
Re: [Wien] Irrep output file
Please send me exactly the struct file you are using (with SO) + details of the calculation (spin-polarization ???) to my private email. Are you using the latest WIEN2k version ? Am 21.06.2020 um 23:27 schrieb Md. Fhokrul Islam: 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 = 2 kname= k = 0.00 0.00 0.225000 The point group is C1 1 symmetry operations in 1 classes E G1 A1 1 -- G2 A1/2 1 bnd ndg eigval E 15 2 -4.673171 1.56-0.00i ?? 17 2 -4.673047 0.04+0.00i ?? 19 2 -4.673041 0.03-0.00i ?? 21 4 -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+ A1g 1 1 G1- A1u 1 -1 G2+ A1/2g 1 1 G2- A1/2u 1 -1 class, symmetry ops, exp(-i*k*taui) E 2 (+1.00 0.00i) I 1 (+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 -4.261165 0 0 0 0 0 0 0 0 105 4 -4.260795 2 1 2 1 -2 1 -2 1 106 4 -4.260795 2 1 2 1 -2 1 -2 1 107 4 -4.260791 2 1 2 1 -2 1 -2 1 108 4 -4.260791 2 1 2 1 -2 1 -2 1 109 4 -4.259344 0 0 0 0 0 0
Re: [Wien] Irrep output file
I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: Dear users, 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 bands 105 -108 are four-fold degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what are the complex numbers under operators E and I? 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+ A1g 1 1 G1- A1u 1 -1 G2+ A1/2g 1 1 G2- A1/2u 1 -1 class, symmetry ops, exp(-i*k*taui) E 2 (+1.00 0.00i) I 1 (+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 -4.261165 0 0 0 0 0 0 0 0 105 4 -4.260795 2 1 2 1 -2 1 -2 1 106 4 -4.260795 2 1 2 1 -2 1 -2 1 107 4 -4.260791 2 1 2 1 -2 1 -2 1 108 4 -4.260791 2 1 2 1 -2 1 -2 1 109 4 -4.259344 0 0 0 0 0 0 0 0 110 4 -4.259344 0 0 0 0 0 0 0 0 What are the numbers in column 4-7? Thanks, Fhokrul ___ 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ 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] Irrep output file
Hi Prof. Blaha, Thank you very much for checking the calculation. It looks very different from what I have got but your result make sense. In your calculation all bands are 2-fold degenerate, which should be since the system has both inversion and time-reversal. I was getting many bands with 4-fold degeneracy, which doesn't make sense for Ci point group. I will install the latest version and check if I get the correct result. Thanks, Fhokrul From: Wien on behalf of Peter Blaha Sent: Monday, June 22, 2020 8:44 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Irrep output file I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > 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 bands > 105 -108 are four-fold degenerate with irrep of the double group G2+, > G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what > are the complex numbers under operators E and I? > > > 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? > > Thanks, > Fhokrul > > > ___ > Wien mailing list > Wien@zeus.theochem.tuwien.ac.at > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien > SEARCH the MAILING-LIST at: > h
Re: [Wien] Irrep output file
Hi Prof. Blaha, I have installed the latest version 19.2 and recalculated irrep (non-scf) but I am still getting the same as before. Maybe I am doing something wrong in setting up the calculation. Here are the steps I followed: 1. initialized lapw 2. initialized spin-orbit: initso 3. edited case.inso by setting ipr=1 and kpot=1 as mentioned inthe README file in the irrep directory (I also did with default setting but got the same). 4. Chose a k-path for band calculation. then I did a non-scf calculation just like you did. So could you please let me know if I am doing something wrong. Thanks, Fhokrul From: Wien on behalf of Peter Blaha Sent: Monday, June 22, 2020 8:44 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Irrep output file I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > 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 bands > 105 -108 are four-fold degenerate with irrep of the double group G2+, > G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what > are the complex numbers under operators E and I? > > > 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? > > Thanks, > Fhokrul > > >
Re: [Wien] Irrep output file
Hi Prof. Blaha, I think the problem is probably with RLO orbitals. If I initialize spin-orbit without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2. Thanks, Fhokrul From: Wien on behalf of Peter Blaha Sent: Monday, June 22, 2020 8:44 AM To: wien@zeus.theochem.tuwien.ac.at Subject: Re: [Wien] Irrep output file I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: > Dear users, > > 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 bands > 105 -108 are four-fold degenerate with irrep of the double group G2+, > G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what > are the complex numbers under operators E and I? > > > 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? > > Thanks, > Fhokrul > > > ___ > 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.the
Re: [Wien] Irrep output file
Hi Yes of course. RLOs are not supported in auxiliary programs. This is a typical example of "not providing enough information" for an efficient help. On 6/29/20 1:09 AM, Md. Fhokrul Islam wrote: Hi Prof. Blaha, I think the problem is probably with RLO orbitals. If I initialize spin-orbit without RLO then I get correct irrep. It works for both Wien2k_18.2 and 19.2. Thanks, Fhokrul *From:* Wien on behalf of Peter Blaha *Sent:* Monday, June 22, 2020 8:44 AM *To:* wien@zeus.theochem.tuwien.ac.at *Subject:* Re: [Wien] Irrep output file I don't know where the problem is. I used your struct file, initialized and did a non-scf x lapw0 x lapw1 -band x lapwso x irrep -so There are no problems in outputirso. All irreps could be found, but please note, this is NOT scf ! knum = 1 kname= Z k = 0.00 0.00 0.50 The point group is Ci bnd ndg eigval E I 1 2 -4.585464 2.00+0.00i 2.00+0.00i =G2+ + G2+ 3 2 -4.585396 2.00-0.00i -2.00+0.00i =G2- + G2- 5 2 -4.585388 2.00+0.00i 2.00+0.00i =G2+ + G2+ 7 2 -4.585374 2.00-0.00i -2.00-0.00i =G2- + G2- 9 2 -4.585243 2.00-0.00i -2.00+0.00i =G2- + G2- 97 2 -4.173640 2.00-0.00i 2.00-0.00i =G2+ + G2+ 99 2 -4.173630 2.00+0.00i -2.00+0.00i =G2- + G2- 101 2 -4.173574 2.00-0.00i -2.00+0.00i =G2- + G2- 103 2 -4.173567 2.00-0.00i 2.00-0.00i =G2+ + G2+ 105 2 -4.173461 2.00-0.00i 2.00-0.00i =G2+ + G2+ 107 2 -4.173453 2.00-0.00i -2.00+0.00i =G2- + G2- 109 2 -4.172885 2.00+0.00i 2.00-0.00i =G2+ + G2+ 111 2 -4.172854 2.00-0.00i -2.00-0.00i =G2- + G2- 113 2 -4.172846 2.00+0.00i 2.00+0.00i =G2+ + G2+ 115 2 -4.172820 2.00-0.00i -2.00+0.00i =G2- + G2- 117 2 -4.172695 2.00-0.00i -2.00+0.00i =G2- + G2- 119 2 -4.172669 2.00+0.00i 2.00+0.00i =G2+ + G2+ 121 2 -2.391230 2.00-0.00i 2.00-0.00i =G2+ + G2+ 123 2 -2.391209 2.00-0.00i -2.00+0.00i =G2- + G2- 125 2 -2.390878 2.00-0.00i 2.00-0.00i =G2+ + G2+ 127 2 -2.390873 2.00+0.00i -2.00-0.00i =G2- + G2- Maybe update to the most recent WIEN2k version. Am 20.06.2020 um 21:37 schrieb Md. Fhokrul Islam: Dear users, 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 bands 105 -108 are four-fold degenerate with irrep of the double group G2+, G2+,G2-,G2-, respectively, right? Also, can anyone please clarify what are the complex numbers under operators E and I? 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+ A1g 1 1 G1- A1u 1 -1 G2+ A1/2g 1 1 G2- A1/2u 1 -1 class, symmetry ops, exp(-i*k*taui) E 2 (+1.00 0.00i) I 1 (+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 -4.261165 0 0 0 0 0 0 0 0 105 4 -4.260795 2 1 2 1 -2 1 -2 1 106 4 -4.260795 2 1 2 1 -2 1 -2 1 107 4 -4.260791 2 1 2 1 -2 1 -2 1 108 4 -4.260791 2 1 2 1 -2 1 -2 1 109 4 -4.259344 0 0 0 0 0 0 0 0 110 4 -4.259344 0 0 0 0 0 0 0 0 What are the numbers in column 4-7? Thanks, Fhokrul ___ 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.Materials Chemistry TU Vienna Getreidemarkt 9 A-1060 Vienna Austria +43-1-5880115671 ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.theo
