Dear wien2k users,
I have simulated properties of one titanate based
oxide materials with GGA+U. The structure contains 56 inequivalent atoms.
The simulated properties are well confronted with experimental properties.
However, while the optimized structure obtained with GG
I have said this many times; reducing the mixing parameter (correctly
called the greed https://en.wikipedia.org/wiki/Greedy_algorithm) is not a
clever thing to do. While the general written and unwritten literature says
that this is an appropriate thing to do, it is WRONG and a complete
misundersta
Dear Wien2k users
I have constructed supercell of 2 x 2 x 2 for
TiC in the TiC structure file folder as given in the manual, and made
change in super structure file and saved. When I tried to run using the
command init_lapw, it started doing calculations for already sol
Did you select proper directory?
Check on the top whether you are working in current working DIR or old one.
If you are still in old DIR select "change DIR" from left menu and choose
proper DIR.
Hope it will help.
regards
*Dr. K. C. Bhamu(UGC
Dear Laurence,
I have converted a 14 atomic Fd3m cell to an 1x1x1
supercell with target lattice primitive. This has transformed the cell to a
56 atomic cell with all 56 atoms inequivalent. Rmt (Ti)=1.8, Rmt(Fe)=1.77,
Rmt (Li) = 1.54, Rmt (O)=1.53. I have also changed the MSR1 mixi
-- Forwarded message --
From: mandeep hooda
Date: Thu, Dec 31, 2015 at 9:51 PM
Subject: Problem in running supercell calculations
To: wien@zeus.theochem.tuwien.ac.at
Dear Wien2k users
I have constructed supercell of 2 x 2 x 2 for
TiC in the TiC struct
*Hi Mandeep,*
*Have you done the following steps correctly?*
*1- Make a super-cell TiC_super.struct file using TiC.struct file.*
*2- Removed the initial TiC.struct file and changed the name of the new
super-cell file from TiC_super.struct to TiC.struct.*
*3- Do the Initialization using the new
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