Re: [Wien] Initialization for TiC
Do a directory listing of your WIEN2k installation directory? Does a non-zero nn file exist [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17699.html ], e.g.: ls -l /home/wangzm/soft/wien2k_13/nn If it does not exist, you need to compile WIEN2k to create it using ./siteconfig_lapw or use the nn file from WIEN2k_18.2_executables.tar.gz.?0?2 The WIEN2k_18.2_executables.tar.gz should be download again today, since it was recently fixed [ https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17899.html ]. If you really are using WIEN2k version 13 based on your directory path, I advise against using it as on the updates list you should see that many serious bugs were found and fixed since that version such that the latest WIEN2k version available should give the most accurate and correct results (currently version 18.2): http://susi.theochem.tuwien.ac.at/reg_user/updates/ I few 18.2 bugs have been found.?0?2 My list about the patches for fixing them can be found at: https://github.com/gsabo/WIEN2k-Patches/tree/master/18.2 On 9/6/2018 8:38 PM, ?? wrote: Dear WIEN2k community I want to initialize the calculation of the TiC by following the usersguide, but when I click "Execution o initialize calc."and "x nn",it appeared /home/wangzm/soft/wien2k_13/nn: Command not found. 0.0u 0.0s 0:00.00 0.0% 0+0k 0+0io 0pf+0w error: command /home/wangzm/soft/wien2k_13/nn nn.def failed I have browsed the archives AND READ THE USERS GUIDE and the FAQ pages Peter provides, but I couldn't solve my problem that way. thanks! Yours Wang zm ___ 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] Electronic band structure (GLLB)
Dear Prof. P. Blaha and Wien2k users; after a GLLB calculation , I analyze the gap by "analyze option" and I found a value of about 2 eV and DELTAXC = 0.3 Ry but when I plot the band structure I found a band overlap (no bandgap)!!! have you a suggestion to resolve this problem? I note that I used the following commands to plot the band strcuture x lapw1 -band -up -gllb -p x lapw1 -band -dn -gllb -p x lapw2 -band -qtl -up -gllb -p x lapw2 -band -qtl -dn -gllb -p ___ 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] SCF Cycle stops; if: event not found
Hi, I'm not aware of such a problem. To make it more clear: Which command are you using ? runafm or runspand which switches ?? Put in the first line of the script you are using (eg. runafm) a -xf instead of -f only. This will give you a lot of output at stdout, but the interesting part is just at the end, because with this you can find where it happens. Regards On 09/06/2018 04:07 PM, Eric Kenney wrote: Good morning! I'm current on WIEN2k Version 18, and I'm having an issue with an AFM calculation. Currently, I'm trying to run a refinement on a AFM lattice using charge convergence criterion. I consistently get two cycles in before the process suddenly stops with the message: /if: event not found./ / / This leaves behind no error messages or logs; just the /if: event not found/ statement std out. The dayfile doesn't seem to show any abnormalities either. I've perused the help and mailing list, but I can't any topics about this message. Thus, I ask you kindly for your help. Thank you. ___ 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] SCF Cycle stops; if: event not found
Good morning! I'm current on WIEN2k Version 18, and I'm having an issue with an AFM calculation. Currently, I'm trying to run a refinement on a AFM lattice using charge convergence criterion. I consistently get two cycles in before the process suddenly stops with the message: *if: event not found.* This leaves behind no error messages or logs; just the *if: event not found* statement std out. The dayfile doesn't seem to show any abnormalities either. I've perused the help and mailing list, but I can't any topics about this message. Thus, I ask you kindly for your help. Thank you. ___ 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] optics broken symmetry
Very funny that it works in P1. I tested a setup with different a,b,c (4 sym.ops.), but this did not help. Peter On 09/05/2018 06:49 PM, Oleg Rubel wrote: Dear Peter, Laurence, and Xavier: many thanks for looking into this issue and making suggestions. The future plan is to go to 128+ atoms supercell for alloys. So the computational efficiency will be important at that point. I also tried to eliminate all symmetry operations except for translation, of course. The structure file is at the bottom. There are some promising results obtained on a course k-grid. k-mesh 8x8x8 not shifted, 1 symmetry operation [oleg@feynman InP-w2k]$ head InP-w2k.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0.7860 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy # 0.013610 0.906000E+01 0.930282E-01 0.906003E+01 0.930290E-01 0.040820 0.906072E+01 0.943965E-01 0.906076E+01 0.943973E-01 0.068030 0.906217E+01 0.958009E-01 0.906220E+01 0.958016E-01 k-mesh 8x8x8 shifted, 1 symmetry operation [oleg@feynman InP-w2k]$ head InP-w2k.epsilon # # Lorentzian broadening with gamma= 0.10 [eV] # Im(epsilon) shifted by 0.7860 [eV] # No intraband contributions added # # Energy [eV] Re_eps_xx Im_eps_xx Re_eps_yy Im_eps_yy # 0.013610 0.869517E+01 0.842315E-01 0.869517E+01 0.842315E-01 0.040820 0.869576E+01 0.853542E-01 0.869576E+01 0.853542E-01 0.068030 0.869695E+01 0.865021E-01 0.869695E+01 0.865021E-01 It seems that both shifted and unshifted mesh could work. I lean toward an unsifted mesh since the direct gap is at Gamma, so I would prefer to have it in the k-mesh. Even without symmetry 16x16x16 mesh might be more computationally efficient than the high-density mesh? The alloy structure will likely to have no symmetry either. Going forward, I can try to see how far should the symmetry be reduced. Next candidate can be a face-centered orthorhombic structure. Any other thoughts? Best regards Oleg P.S. Here is the structure file [oleg@feynman InP-w2k]$ cat InP-w2k.struct InP F LATTICE,NONEQUIV.ATOMS: 2 MODE OF CALC=RELA unit=ang 11.090240 11.090240 11.090240 90.00 90.00 90.00 ATOM -1: X=0. Y=0. Z=0. MULT= 1 ISPLIT= 8 In NPT= 781 R0=0.1000 RMT= 2. Z: 49.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 ATOM -2: X=0.2500 Y=0.2500 Z=0.2500 MULT= 1 ISPLIT= 8 P NPT= 781 R0=0.0001 RMT= 2. Z: 15.000 LOCAL ROT MATRIX: 1.000 0.000 0.000 0.000 1.000 0.000 0.000 0.000 1.000 1 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0. 0 1 0 0. 0 0 1 0. 1 On 2018-09-05 06:10, Peter Blaha wrote: Dear Oleg, I looked into the problem and unfortunately I can offer only a partial solution. I confirm that: a) The scf cycle gives identical results with or without broken symmetry. b) The optics gives "wrong" results with broken symmetry. I inspected the matrix elements and the problem seems to be with degenerate states (eg. the VBM is 3 fold degenerate at Gamma). The corresponding momentum matrix elements in cubic case are all the same (for all 3 eigenvalues and all directions, i.e. Mxx=Myy=Mzz and M10_13 = M11_13 = M_12_13, where the numbers indicate the band indices of the transition). In the non-cubic setup, they are NOT the same, but in my opinion they are still correct (If you sum over the 3 eigenvalues 10-12, you get the same result as in the cubic one, but individually I get (for distortions in z, not in x as you did) M_10_13: (0 0 zz); M_11_13 (zz/2 zz/2 0) and the same for M_12_13, while in cubic all 3 matrix elements are (zz/3 zz/3 zz/3). So I concluded the problem is in the tetrahedron method used in joint. However, I was not able to find a "bug" in SRC_joint. It seems to be inherent to the method. The partial fix: Do it "brute force", i.e. increase the number of k-points until convergence: For instance with k-meshes of 27 27 27 eps1-xx/zz(0.0136eV) 0.117709E+02 0.117134E+02 34 34 34 0.118539E+02 0.118216E+02 20k (58 58 58): 0.119641E+02 0.119573E+02 20k cubic setup: 0.119618E+02 0.119618E+02 Obviously, the error in the tetrahedron method due to degenerate eigenvalues (like at Gamma or other high symmetry points) is reduced the more "general k-points" are in the mesh and the result converges towards the cubic result. In addition, eps-1(0) changes anyway from 11.7 to 11.9 with these k-meshes, so are not yet fully converged. In terms of cpu-time at least for such cells it is not
Re: [Wien] Fermi Surface Calculation with SO
Search the WIEN2k and XCrySDen mailing list archives at https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/maillist.html http://www.democritos.it/pipermail/xcrysden/ as the topic came up in the past; just last month in the WIEN2k list it was reposted that XCrySDen's fermi surface does not yet work with SO unless you trick it by changing the SO files to be non-SO files (e.g., cp case.outputso case.output1): https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg17847.html (and click on links found therein) On 9/6/2018 12:33 AM, Walayat Khan wrote: Dear All I am a regular user of WIEN2k from the last five years. I did calculation for the Fermi surface without spin orbit coupling. Now I want to calculate the Fermi surface with Spin Orbit coupling. But I get empty unit cell. Please kindly guide how I can calculate the FS with SO. with best regard Wilayat Khan ___ 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] Fermi Surface Calculation with SO
Dear All I am a regular user of WIEN2k from the last five years. I did calculation for the Fermi surface without spin orbit coupling. Now I want to calculate the Fermi surface with Spin Orbit coupling. But I get empty unit cell. Please kindly guide how I can calculate the FS with SO. with best regard Wilayat Khan ___ 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
