Re: [Wien] Issue with wien2k + xcrysden

Hi Gavin Thank you for your response. However this does not seem to be helping me. I can see that the path is set. The variables are set as follows: TCL_LIBRARY=/home/krishnaveni/Downloads/xcrysden-1.5.60-bin-semishared/external/lib/tcl8.5

Re: [Wien] Boltztrap -so running indefinitely

Thanks Gavin for the suggestion. I tried to run BoltzTraP for Bi2Te3 (provided in tests folder of BoltzTrap). The same issue as explained earlier happened. So I am attaching the details in some files. BoltzTraP.def says: 5,'Bi2Te3.intrans', 'old','formatted',0 6,'Bi2Te3.outputtrans',

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Dear Martin Gmitra, Some time ago, we had some comments about this issue in the mailing list. Please, take a look at http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg10697.html . Nevertheless, your specific questions should be answered by more experienced users/developers.

Re: [Wien] Structural relaxation

Dear Subhasis, In order to save every 3rd calculation during structural relaxation please use switch -s with 3 (see page 74 of the Section 5.3 of the User's Guide): min -s 3 -j 'runsp_lapw -I -fc 1.0 -i 100' Best regards, Yevgen. ___ Subhasis

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Hi, Sorry, I have no idea what the SO splitting of those previous calculations has been. In order to get an estimate, compare the partial charges of those splitted states. If there is a slight change in hybridization with slightly modified s,p,d character of the two atoms, it may explain

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any flag, needed code modification)? Best regards, Martin Gmitra Uni Regensburg On 2/6/15, Peter Blaha pbl...@theochem.tuwien.ac.at wrote: Hi, Sorry,

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Are you using a wien2k version which is recent enough to allow keywords (instead of numbers) in case.in0? On Fri, 6 Feb 2015, Martin Gmitra wrote: Dear Peter, Thanks for your answer. Could you please give me a starting hint how to couple mBJ with PBE correlation instead LDA (I do not see any

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at t...@theochem.tuwien.ac.at wrote: Are you using a wien2k version which is recent enough to allow keywords (instead of numbers) in case.in0? On Fri, 6 Feb 2015, Martin Gmitra wrote: Dear Peter, Thanks for your answer.

[Wien] Issue with wien2k + xcrysden

Dear All. Initially, we ran Wien2k without xcrysden. We later wanted to include xcrysden with w2web. After installing xcrysden, we do not get the view structure option. What did we do? 1 Installed xcrysden - xcrysden works pretty well as stand alone. 2 Tried killing w2web and restarting w2web -

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Did you mean? TOT EX_LDA EC_PBE VX_MBJ VC_PBE What does it mean if one takes ? TOT EX_PBE EC_PBE VX_MBJ VC_PBE Thanks, Martin On Fri, Feb 6, 2015 at 5:45 PM, Martin Gmitra martin.gmi...@gmail.com wrote: Yes, I'm using recent v14.2. On 2/6/15, t...@theochem.tuwien.ac.at

[Wien] Boltztrap -so running indefinitely

Dear All, We were working on BoltzTrap. We were able to get the output file in less than 2-3 mins. However, when I run BotzTrap -so, we do not get errors but it seems to be running indefinitely. What did we observe. 1. Output trans file is created. There are values in the file 2. Even after an

[Wien] optimization procedure - questions

Dear Prof. Blaha and Prof. Marks, Thank you very much for your suggestions, I will try them and will let you know of the progress. Sincerely yours, Yevgen. ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] mBj error

In the WIEN2k directory SRC_lapw0, there should be a file called lapw0.F. You have to open the file in a text editor. Then, you need to find line 1831, which should have on that line: READ(11,'(1X,,I10)') NKKSP You need to replace (1X,,I10) with (9X,I10) in that

Re: [Wien] lapw1.error

Dear Peter, Gavin and Lyudmila,I have solved the problem by increasing the value of c.Thank you very much for your cooperation.With best regardsMohammed ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at

Re: [Wien] Issue with wien2k + xcrysden

Did you set XCRYSDEN_TOPDIR and included it in the PATH in .bashrc [ https://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg11246.html ]? To help set the variables automatically, you can run the xcConfigure.sh of XCrySDen (in the scripts folder for version 1.5.60). However, it

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

Look into the UG (lapw0). One can now not only specify a shortcut for a particular functional (VXC_MBJ), but also Ex, Ec, Vx and Vc individually. You can specify whatever you want for Ex and Ec, but Vx and Vc are the important parts. I'm abroad and cannot check the exact syntax given in the UG.

Re: [Wien] mBJ + SOC :: spin-orbit splitting reduction

choosing EX_LDA or EX_PBE won't affect the band structure, but only the total energy. On Fri, 6 Feb 2015, Martin Gmitra wrote: Did you mean? TOT EX_LDA EC_PBE VX_MBJ VC_PBE What does it mean if one takes ? TOT EX_PBE EC_PBE VX_MBJ VC_PBE Thanks, Martin On Fri, Feb 6, 2015 at 5:45