[Wien] DFT+U

Dear all, I am very new to LDA+U calculation. I set up my calculation by following the UG manual . I ran the single point calculation successfully . But I do not know how to check whether the U-J value applied correctly or not . Where can I find the information about the respective atomic sites

Re: [Wien] DFT+U

Check case.outputorb[up/dn]. It looks like they are written there based on a previous post [ http://www.mail-archive.com/wien%40zeus.theochem.tuwien.ac.at/msg06463.html ]. Your BiFeReO6.inorb file looks problematic. It is important how you set natorb [

[Wien] Regarding symmetry change

Dear all wien2k users and Dr. Peter Blaha I am solving monoclinic structure having space space group P21/m (no. 11). My unique axis is b. But there are 3 space groups of type P21/m at 11 number. Whatever I select out of these space group it shows unique axis c. I don’t understand why

Re: [Wien] Regarding symmetry change

I am solving monoclinic structure having space space group P21/m (no. 11). My unique axis is b. But there are 3 space groups of type P21/m at 11 number. Whatever I select out of these space group it shows unique axis c. I don’t understand why are these 3 same sgroups at the same position ?

[Wien] REDTEF:How do change I my struct file?

Dear Prof.Blaha I am running supercell of KTiOPO4 (direction z) using 9011274.cif file but I got Error in DSTART: Error in DSTART 'ROTDEF' - no symmetry operation found. 'ROTDEF' - for jatom, index 1 2 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of

Re: [Wien] DFT+U

Hi, I checked the case.outputorb[up/dn]. files . But it is giving zero every where . I did not understand whether it has done correctly or not . Kindly help me or give me some direction where to look . Here I am attaching the case.outputorb[up/dn] files. On Fri, Aug 28, 2015 at 9:33 AM, Paresh

Re: [Wien] DFT+U

Thanks for the reply . Here I am only interested in putting U values on *atom 9 and atom 10 *. By mistake I just put natorb =2 instead of 4 . I was just pretending the *11th and 12th* atom to fall under LDA+U along with the above two atom by setting it to zero .Hence it is ok if it is doing only

Re: [Wien] 'ROTDEF' - no symmetry operation found.

In the positions of your struct file there are some rounding errors: You should be able to find this from the error messages: 'ROTDEF' - atomposition of jatom 0.3745698 0.7784930 0.3455791 'ROTDEF' - atomposition of index 0.6254302 0.2215070 0.0955792 So look for these positions:

[Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

Dear Prof.Blaha * I am running wien version 13 on a machine of type 8 cores with operating system Linux version 3.1.0-7.fc16.x86_64 , fortran compiler ifort and math libraries cc. * The purpose of my calculations is to get quantity structure and optic. * I am running supercell of

Re: [Wien] Error in DSTART: 'ROTDEF' - no symmetry operation found.

I ran x nn on the supercell1 file that you sent in WIEN2k 14.2 and it fails: username@computername:~/Desktop/KTiOPO4$ ls supercell1 username@computername:~/Desktop/KTiOPO4$ mv supercell1 KTiOPO4.struct username@computername:~/Desktop/KTiOPO4$ x nn specify nn-bondlength factor: (usually=2) [and