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

2015-08-26 Thread Peter Blaha
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:

Re: [Wien] generate bxsf format files

2015-08-26 Thread ‪Shahrbano Raheme‬ ‪
From: ‪Shahrbano Raheme‬ ‪ To: Wien Sent: Wednesday, 26 August 2015, 16:57:35 Subject: Re: generate bxsf format files Dear Prof Gavin,Thank you for your helpful reply.Best Regards,S. Rahimi Dear Prof. Blaha,Thank you for your reply. I tried tosave it, but I couldn’t. There is no

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

2015-08-26 Thread Marzieh Gh
Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: 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

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

2015-08-26 Thread Marzieh Gh
Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: 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

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

2015-08-26 Thread Marzieh Gh
Dear Professor Blaha I am trying to calculate supercell of KTiOPO4 but i ran into dstart problem. The problem: 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 inde

Re: [Wien] volume optimization

2015-08-26 Thread tran
Maybe you could also send the ps file of the curve such that we can see. On Wed, 26 Aug 2015, osama rana wrote: Hello ,i m using LDA+U potential for f orbital system..instead of getting curve i always get a straight line with some point below it.(it doesnt fit the curve with BM equation..never

[Wien] Re-Re: generate bxsf format files

2015-08-26 Thread ‪Shahrbano Raheme‬ ‪
 Dear Prof Gavin,Thank you for your helpful reply.S:Rahimi .  Re: [Wien] generate bxsf format files Gavin Abo Wed, 26 Aug 2015 08:58:09 -0700 Right-click in the Fermi surface window, th

[Wien] volume optimization

2015-08-26 Thread osama rana
Hello ,i m using LDA+U potential for f orbital system..instead of getting curve i always get a straight line with some point below it.(it doesnt fit the curve with BM equation..nevertheless i never get minima..can u tell me which parameters i should vary or consider..thanks

Re: [Wien] generate bxsf format files

2015-08-26 Thread Gavin Abo
Right-click in the Fermi surface window, then select File -> Save Fermi Surface(s) in BXSF format. ___ 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.m

Re: [Wien] generate bxsf format files

2015-08-26 Thread ‪Shahrbano Raheme‬ ‪
Dear Prof. Blaha,Thank you for your reply. I tried tosave it, but I couldn’t. There is no save button.Would, you please help me.Best Regards,S.Rahimi   From: ‪Shahrbano Raheme‬ ‪ To: "wien@zeus.theochem.tuwien.ac.at" Sent: Wednesday, 26 August 2015, 11:41:05 Subject: generate bxsf f

Re: [Wien] f orbital under an external magnetic field

2015-08-26 Thread Bin Shao
Dear Prof. Plaha, Thank you for the paper! Best, Bin On Mon, Aug 24, 2015 at 2:00 PM, Peter Blaha wrote: > Von: nov...@fzu.cz > Datum: 07.08.2015 09:30 > > Dear Bin Shao, > > we routinely calculate rare-earth magnetism in oxides and fluorides using > combination of WIEN2k, Wannier90 and atomi

Re: [Wien] Emin cutoff energy

2015-08-26 Thread Paresh Chandra Rout
Thank you sir for the kind reply. On Wed, Aug 26, 2015 at 4:25 PM, wrote: > This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in > older wien2k versions) which is low enough such that all band states are > used for the calculation of the density matrix. For standard LDA+U > cal

Re: [Wien] Emin cutoff energy

2015-08-26 Thread tran
This Emin cutoff in case.indm is set by default to -12 Ry (or -9 Ry in older wien2k versions) which is low enough such that all band states are used for the calculation of the density matrix. For standard LDA+U calculations Emin should not be changed. F. Tran On Wed, 26 Aug 2015, Paresh Chandra

[Wien] Emin cutoff energy

2015-08-26 Thread Paresh Chandra Rout
Dear all, I want to use LDA+U method for my system . I had gone through the set up procedure for LDA+U calculation in UG manual. But I did not understand how to set the *Emin cutoff energy *in case.indm file and what does it mean for ? Any help would be highly appreciated. Kind Regards Paresh

Re: [Wien] generate bxsf format files

2015-08-26 Thread Peter Blaha
Did you try to "save" this in xcrysden. At least for charge densities (I don't know for FS), you need to "save" the data in order to generate the bxsf file. Am 26.08.2015 um 09:11 schrieb ‪Shahrbano Raheme‬ ‪: Dear wien2k users, I would like to generate bxsf files by using wien2k+xcrysden co

[Wien] generate bxsf format files

2015-08-26 Thread ‪Shahrbano Raheme‬ ‪
  Dear wien2k users,I would like to generate bxsf files by using   wien2k+xcrysden combination. I plotted Fermi surface but not found any bxsf format file.Please help me.Regards,S.Rahimi ___ Wien mailing list Wien@zeus.theochem.tuwien.ac.at http://zeus.t