[Wien] trouble with rxes calculations
Hello, I am running wien2k version 13.1 I am trying to obtain k-selective rxes spectra through the series of commands x txspec (this is being done in place of x initxspec) x tetra -rxesw 0.76 0.83 x tetra -rxes x txspec x lorentz My case.inxs looks like this: Title: Atom 1 L3 absorption spectrum 7 (atom) 1 (n core) 0 (l core) 0,0.5,0.5 (split, Int1, Int2) -40,0.02,20 (EMIN,DE,EMAX) EMIS (type of spectrum) 1.00(S) 0.001(gamma0) 1.50(W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -16.71939 -34.05984 -34.11985 My case.int looks like this: Autocreate Title: Atom 1 L3 absorption spectrum -2.4910127 0.0014700 1.9188713 0.000 2 73 l+1 01 tot I am using the mBJ potential and after the scf calculation, I end up with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh, since the CB minimum is at the gamma point. Following that I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points only around the edge of the conduction band. For example using E1 = 0.76 and E2 = 0.83. I run into problems with the execution of tetra -rxesw E1 E2 and/or tetra -rxes. Since something fails in these steps the rest of the attempt to calculate spectra fails. I have noticed that on occasion after running tetra -rxesw E1 E2 the first entry in the weighting file case.rxes will read NAN or be on the order of magnitude of 10^20, whereas all other entries seem to be on the order of 10^3 or less. For example, I tend to find something like this: $ cat case.rxes Energy 0.763 0.829 atom,column 7 3 0 0 1 1 NaN NaN 1 2 0.994939263910E-02 0.844427585602E+01 1 3 0.835545267910E-02 0.724503898621E+01 1 4 0.870894733816E-02 0.771706342697E+01 1 5 0.780950719491E-02 0.698161888123E+01 1 6 0.949013140053E-02 0.821397781372E+01 ... After running tetra -rxes my case.dos1eV file, which I believe is needed for txpec, tends to have several (or even all) entries reading NAN in the second and third columns, or " -2.71202** NaN" in several rows. I have tried varying the parameters in case.int and there seems to be no effect. I have also tried varying E1 and E2 quite widely, but the same problems persist. I would really appreciate any insight you could offer that would help me to generate the k-selective x-ray spectra, or even the k-selective DOS. Thank you and best regards, Thomas ___ 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] trouble with generating rxesw file
Hello, This is an elaboration on an unresolved problem with I am having with rxes calculations. I have asked about this a little bit in a previous post, but the problem has persisted. Any help that can be provided will be greatly appreciated. I am running wien2k version 13.1. I am trying to obtain k-selective rxes spectra through the series of commands: x txspec (this is being done in place of x initxspec) x tetra -rxesw 0.76 0.83 x tetra -rxes x txspec x lorentz My case.inxs looks like this: Title: Atom 1 L3 absorption spectrum 6 (atom) 1 (n core) 0 (l core) 0,0.5,0.5 (split, Int1, Int2) -40,0.02,20 (EMIN,DE,EMAX) EMIS (type of spectrum) 1.00(S) 0.001(gamma0) 1.50(W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -16.71939 -34.05984 -34.11985 My case.int looks like this: Autocreate Title: Atom 1 L3 absorption spectrum -2.4910127 0.0014700 1.9188713 0.000 2 63 l+1 01 tot I am using the mBJ potential and after the scf calculation, I end up with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh. Following that I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points only around the edge of the conduction band. For example using E1 = 0.76 and E2 = 0.83. I run into problems with the execution of tetra -rxesw E1 E2. Since this step fails, the rest of the attempt to calculate the spectra fails. After running tetra -rxesw E1 E2 the first entry in the weighting file case.rxes will read NAN or be on the order of magnitude of 10^20, whereas all other entries seem to be on the order of 10^1 or less. For example, I tend to find something like this: $ cat case.rxes Energy 0.763 0.829 atom,column 6 3 0 0 1 1 NaN NaN 1 2 0.994939263910E-02 0.844427585602E+01 1 3 0.835545267910E-02 0.724503898621E+01 1 4 0.870894733816E-02 0.771706342697E+01 1 5 0.780950719491E-02 0.698161888123E+01 1 6 0.949013140053E-02 0.821397781372E+01 ... If I then run tetra -rxes my case.dos1eV file tends to have several (or even all) entries reading NAN in the second and third columns, or " -2.71202** NaN" in several rows. I have tried varying the parameters in case.int and there seems to be no effect. I have also tried varying E1 and E2 quite widely. It seem that for very large separations of E1 and E2, for example when running: x tetra -rxesw 0.5 1.5 I get a sensible case.rxes file, the beginning of which is: Energy 0.500 1.500 atom,column 6 3 0 0 1 1 0.100038540363E+01 0.302590393066E+03 1 2 0.964178562164E+00 0.299021881104E+03 1 3 0.941299080849E+00 0.295303039551E+03 1 4 0.928038597107E+00 0.286147766113E+03 1 5 0.940963864326E+00 0.297471984863E+03 1 6 0.950316071510E+00 0.298051269531E+03 1 7 0.450937390327E+00 0.141126739502E+03 1 8 0.470923691988E+00 0.147648559570E+03 1 9 0.474452346563E+00 0.148927307129E+03 and the rest of the calculation for the DOS and spectra proceeds without trouble. Having an energy window this large is not practical for me however. In order to compare with my experimental results I need to bring the upper energy limit to about 0.83 Ry. Doing this gives the following case.rxes: Energy 0.500 0.830 atom,column 6 3 0 0 1 1 0.170639701031E+22 0.942095565796E+01 1 2 0.194154866040E-01 0.972570705414E+01 1 3 0.162541195750E-01 0.901446437836E+01 1 4 0.164440535009E-01 0.778677415848E+01 1 5 0.144636239856E-01 0.861922359467E+01 1 6 0.174109078944E-01 0.925869750977E+01 ... with the first entry reading xxxE+22, this already starts causing trouble for the DOS calculation. Matters only get worse if I narrow the energy range. However, it is only ever the weights in the first row that appear as NaN or xxxE+22, the rest of the file is always sensible. Would you have a guess as to what might be causing these first few entries to consistently read NaN, etc? Or any other suggestions about how to proceed? Thank you and very best regards, Thomas ___ 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] trouble with generating rxesw file
That has fixed the problem. Thanks! All the best, Thomas From: wien-boun...@zeus.theochem.tuwien.ac.at [wien-boun...@zeus.theochem.tuwien.ac.at] on behalf of Gavin Abo [gs...@crimson.ua.edu] Sent: Tuesday, May 05, 2015 12:57 AM To: A Mailing list for WIEN2k users Subject: Re: [Wien] trouble with generating rxesw file First, I suggest that you upgrade to WIEN2k 14.2, because some updates have been made to SRC_tetra [ http://www.wien2k.at/reg_user/updates/ , http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11178.html (patch to only WIEN2k 14.1?)]. Second, this might be due to a bug in SRC_tetra/ados.f. I think the problem might be because dosold1(i,l) is used the first time without being initialized (line 85 of ados.f in WIEN2k 14.2). However, dosold1(i,l) is not a problem after that (as it is set in line 86). There seems to be a history behind the problem as described in the old post at: http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg03526.html It seems that "dosold1=0.0" was used outside the "if(rxes )" and "if(rxesw )" statements in the past. This, however, caused a problem for the non-rxesw and non-rxes paths, such that "dosold1=0.0" was moved inside the "if(rxes )" statement. However, it seems that the following line should have also been put after the allocate statement (on line 37 of ados.f in WIEN2k 14.2) in the "if(rxesw )" statement: dosold1=0.0 On 5/4/2015 6:04 AM, Tolhurst, Thomas wrote: Hello, This is an elaboration on an unresolved problem with I am having with rxes calculations. I have asked about this a little bit in a previous post, but the problem has persisted. Any help that can be provided will be greatly appreciated. I am running wien2k version 13.1. I am trying to obtain k-selective rxes spectra through the series of commands: x txspec (this is being done in place of x initxspec) x tetra -rxesw 0.76 0.83 x tetra -rxes x txspec x lorentz My case.inxs looks like this: Title: Atom 1 L3 absorption spectrum 6 (atom) 1 (n core) 0 (l core) 0,0.5,0.5 (split, Int1, Int2) -40,0.02,20 (EMIN,DE,EMAX) EMIS (type of spectrum) 1.00(S) 0.001(gamma0) 1.50(W only for EMIS) AUTO (AUTO or MANually select Energy ranges for broadening) -16.71939 -34.05984 -34.11985 My case.int looks like this: Autocreate Title: Atom 1 L3 absorption spectrum -2.4910127 0.0014700 1.9188713 0.000 2 63 l+1 01 tot I am using the mBJ potential and after the scf calculation, I end up with Ef = 0.4489051779 and Eg = 4.127 eV. I am using an un-shifted k-mesh. Following that I run lapw2 -qtl -p. I am trying to get rxes spectra by considering k-points only around the edge of the conduction band. For example using E1 = 0.76 and E2 = 0.83. I run into problems with the execution of tetra -rxesw E1 E2. Since this step fails, the rest of the attempt to calculate the spectra fails. After running tetra -rxesw E1 E2 the first entry in the weighting file case.rxes will read NAN or be on the order of magnitude of 10^20, whereas all other entries seem to be on the order of 10^1 or less. For example, I tend to find something like this: $ cat case.rxes Energy 0.763 0.829 atom,column 6 3 0 0 1 1 NaN NaN 1 2 0.994939263910E-02 0.844427585602E+01 1 3 0.835545267910E-02 0.724503898621E+01 1 4 0.870894733816E-02 0.771706342697E+01 1 5 0.780950719491E-02 0.698161888123E+01 1 6 0.949013140053E-02 0.821397781372E+01 ... If I then run tetra -rxes my case.dos1eV file tends to have several (or even all) entries reading NAN in the second and third columns, or " -2.71202** NaN" in several rows. I have tried varying the parameters in case.int and there seems to be no effect. I have also tried varying E1 and E2 quite widely. It seem that for very large separations of E1 and E2, for example when running: x tetra -rxesw 0.5 1.5 I get a sensible case.rxes file, the beginning of which is: Energy 0.500 1.500 atom,column 6 3 0 0 1 1 0.100038540363E+01 0.302590393066E+03 1 2 0.964178562164E+00 0.299021881104E+03 1 3 0.941299080849E+00 0.295303039551E+03 1 4 0.928038597107E+00 0.286147766113E+03 1 5 0.940963864326E+00 0.297471984863E+03 1 6 0.950316071510E+00 0.298051269531E+03 1 7 0.450937390327E+00 0.141126739502E+03 1 8 0.470923691988E+00 0.147648559570E+03 1 9 0.474452346563E+00 0.148927307129E+03 and the rest of the calculation for the DOS and spectra proceeds without trouble. Having an energy window this large is not practical for me however. In order to
